diff --git "a/finetuning_datasets/regression/esol/esol.csv" "b/finetuning_datasets/regression/esol/esol.csv"
new file mode 100644--- /dev/null
+++ "b/finetuning_datasets/regression/esol/esol.csv"
@@ -0,0 +1,1129 @@
+selfies,smiles,Compound ID,ESOL predicted log solubility in mols per litre,Minimum Degree,Molecular Weight,Number of H-Bond Donors,Number of Rings,Number of Rotatable Bonds,Polar Surface Area,measured log solubility in mols per litre,standard_inchi_key,cid,Description,chembl_id,canonical_smiles,kg_compound_node_idx
+OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O ,OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O ,Amigdalin,-0.974,1,457.4320000000001,7,3,7,202.32,-0.77,XUCIJNAGGSZNQT-UHFFFAOYSA-N,2180.0,"This molecule is a cyanogenic glucoside isolated from almonds and seeds of other plants of the family Rosaceae. This molecule is converted by plant emulsin (a combination of a glucosidase and a nitrilase) or hydrochloric acid into benzaldehyde, D-glucose, and hydrocyanic acid. (NCI04)",CHEMBL1967951,,
+[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1occc1C(=O)Nc2ccccc2,Fenfuram,-2.885,1,201.225,1,2,2,42.24,-3.3,JFSPBVWPKOEZCB-UHFFFAOYSA-N,90590.0,"This molecule is an anilide having 2-methyl-2-furoyl as the N-acyl group. A seed-treatment fungicide used to control bunts and smuts in cereals. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an anilide, a member of furans and a furanilide fungicide.",CHEMBL1862959,,
+[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=O],CC(C)=CCCC(C)=CC(=O),citral,-2.579,1,152.237,0,0,4,17.07,-2.06,WTEVQBCEXWBHNA-UHFFFAOYSA-N,8843.0,"This molecule is an enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. It has a role as a flavouring agent, a fragrance, an insecticide, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and a metabolite. It contains a geranial and a neral.",CHEMBL2297541,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][Ring1][=C],c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,Picene,-6.617999999999999,2,278.354,0,5,0,0.0,-7.87,GBROPGWFBFCKAG-UHFFFAOYSA-N,9162.0,This molecule is an ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum.,,c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21,
+[C][C][=C][S][C][=Ring1][Branch1],c1ccsc1,Thiophene,-2.232,2,84.14299999999999,0,1,0,0.0,-1.33,YTPLMLYBLZKORZ-UHFFFAOYSA-N,8030.0,"This molecule appears as a colorless liquid with an unpleasant odor. Insoluble in water and slightly denser than water. Flash point 30 °F. Vapors heavier than air. Irritates the skin, eyes, and mucous membranes. Used to make pharmaceuticals and dyes.",CHEMBL278958,,
+c2ccc1scnc1c2 ,c2ccc1scnc1c2 ,benzothiazole,-2.733,2,135.191,0,2,0,12.89,-1.5,IOJUPLGTWVMSFF-UHFFFAOYSA-N,7222.0,"This molecule is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.",CHEMBL510309,,
+[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,"2,2,4,6,6'-PCB",-6.545,1,326.437,0,2,1,0.0,-7.32,MTCPZNVSDFCBBE-UHFFFAOYSA-N,91662.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1cc(Cl)c(-c2c(Cl)cccc2Cl)c(Cl)c1,
+[C][C][C][C][C][C][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O],CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,Estradiol,-4.138,1,272.388,2,4,0,40.46,-5.03,VOXZDWNPVJITMN-UHFFFAOYSA-N,450.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL412,,
+[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][C][Branch1][Branch2][C][O][C][Ring1][=Branch1][Ring1][Ring1][C][Ring1][Branch2][C][Ring1][=C][Branch1][C][Cl][C][Ring1][=N][Branch1][C][Cl][Cl],ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,Dieldrin,-4.533,1,380.913,0,5,0,12.53,-6.29,DFBKLUNHFCTMDC-UHFFFAOYSA-N,3048.0,"This molecule is a solid, white, almost odorless substance that was used as a pesticide to control insects, rodents, and birds. This molecule has not been produced or sold for general use in the United States since 1986. Little is known about the properties of endrin aldehyde (an impurity and breakdown product of endrin) or endrin ketone (a product of endrin when it is exposed to light).",CHEMBL44072,,
+COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C ,COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C ,Rotenone,-5.246,1,394.4230000000002,0,5,3,63.22,-4.42,JUVIOZPCNVVQFO-UHFFFAOYSA-N,5102.0,"This molecule is a natural product found in Derris montana, Neorautanenia mitis, and other organisms with data available.",CHEMBL418710,,3908.0
+[O][=C][C][C][C][N][Ring1][Branch1],O=C1CCCN1,2-pyrrolidone,0.243,1,85.10600000000001,1,1,0,29.1,1.07,HNJBEVLQSNELDL-UHFFFAOYSA-N,12025.0,"These molecules is the simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA). It has a role as a polar solvent and a metabolite., This molecule is a natural product found in Ascochyta medicaginicola, Microtropis japonica, and other organisms with data available.",CHEMBL276849,,
+[Cl][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Clc1ccc2ccccc2c1,2-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-4.14,CGYGETOMCSJHJU-UHFFFAOYSA-N,7056.0,Monoclinic plates or off-white crystalline powder. Melting point 59.5 °C.,CHEMBL372646,,
+[C][C][C][C][=C],CCCC=C,1-Pentene ,-2.01,1,70.135,0,0,2,0.0,-2.68,YWAKXRMUMFPDSH-UHFFFAOYSA-N,8004.0,"This molecule is a colorless liquid with an odor of gasoline. Flash point -20 °F (Aldrich). Insoluble in water and less dense than water. Hence floats on water. Flammable vapor is produced. Boiling point 86 °F. (USCG, 1999)",CHEMBL295337,,
+[C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][N][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC1(C(=O)NCNC1=O)c2ccccc2,Primidone,-1.897,1,218.256,2,2,2,58.2,-2.64,DQMZLTXERSFNPB-UHFFFAOYSA-N,4909.0,"This molecule is an odorless white crystalline powder. Slightly bitter taste. No acidic properties. (NTP, 1992)",CHEMBL856,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCC,Tetradecane,-5.45,1,198.39399999999995,0,0,11,0.0,-7.96,BGHCVCJVXZWKCC-UHFFFAOYSA-N,12389.0,"This molecule is a colorless liquid. Must be preheated before ignition can occur. (NTP, 1992)",CHEMBL135488,,
+[C][C][Branch1][C][C][Cl],CC(C)Cl,2-Chloropropane,-1.585,1,78.542,0,0,0,0.0,-1.41,ULYZAYCEDJDHCC-UHFFFAOYSA-N,6361.0,"This molecule appears as a colorless liquid with a chloroform-like odor. Vapors heavier than air. Less dense than water. May irritate skin and eyes, and be narcotic in high concentrations. A fire and explosion risk. Used to make other chemicals.",,CC(C)Cl,
+[C][C][C][Branch1][C][C][C][O],CCC(C)CO,2-Methylbutanol,-1.027,1,88.14999999999999,1,0,2,20.23,-0.47,QPRQEDXDYOZYLA-UHFFFAOYSA-N,8723.0,"This molecule is a primary alcohol that is isopentane substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It is an alkyl alcohol and a primary alcohol. It derives from a hydride of an isopentane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Myrtus communis, and other organisms with data available.",CHEMBL451923,,
+[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],N#Cc1ccccc1,Benzonitrile,-2.03,1,103.12399999999997,0,1,0,23.79,-1.0,JFDZBHWFFUWGJE-UHFFFAOYSA-N,7505.0,"This molecule appears as a clear colorless liquid with an almond-like odor. Flash point 161 °F. Denser (at 8.4 lb / gal) than water and slightly soluble in water. Used as a specialty solvent and to make other chemicals., This molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is a member of benzenes and a nitrile., This molecule is a natural product found in Arctostaphylos uva-ursi with data available., This molecule is a chemical compound of cyanide. It is a useful solvent and a versatile precursor to many derivatives, thus it is often used in organic chemistry. (L588)",CHEMBL15819,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][Branch1][C][C][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][Branch1][C][C][C],CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,Diazinon,-3.989,1,304.35200000000003,0,1,7,53.47,-3.64,FHIVAFMUCKRCQO-UHFFFAOYSA-N,3017.0,"This molecule is the common name of an organophosphorus pesticide used to control pest insects in soil, on ornamental plants, and on fruit and vegetable field crops. It was formerly used as the active ingredient in household and garden products used to control pests such as flies, fleas, and cockroaches. This molecule is a synthetic chemical, it does not occur naturally in the environment. Pure diazinon is colorless and practically odorless oil. Preparations used in agriculture and by exterminators contain 85-90% diazinon and appear as a pale to dark-brown liquid. This molecule preparations sold in the past for home and garden use contained 1-5% diazinon in a liquid or as solid granules. Most diazinon used is in liquid form, but it is possible to be exposed to the solid form. This molecule does not dissolve easily in water and does not burn easily.",CHEMBL388560,,141808.0
+[C][C][C][C][C][C][C][C][C][C][Branch1][C][C][O],CCCCCCCCCC(C)O,2-Undecanol,-3.096,1,172.312,1,0,8,20.23,-2.94,XMUJIPOFTAHSOK-UHFFFAOYSA-N,15448.0,"This molecule is a secondary alcohol that is undecane substituted by a hydroxy group at position 2. It has a role as a plant metabolite, a flavouring agent, a volatile oil component, a pheromone and an animal metabolite. It is an undecanol and a secondary alcohol.",CHEMBL4633278,,
+Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,"2,2',3,4,6-PCB",-6.627000000000001,1,326.437,0,2,1,0.0,-7.43,CXKIGWXPPVZSQK-UHFFFAOYSA-N,50099.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c1,
+[O][=C][NH1][C][C][C][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1],O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,Lenacil,-3.355,1,234.29899999999995,1,3,1,54.86,-4.593999999999999,ZTMKADLOSYKWCA-UHFFFAOYSA-N,16559.0,"This molecule is a cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.",CHEMBL1522462,,292282.0
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][C],CCOP(=S)(OCC)SCSCC,Phorate,-3.747,1,260.386,0,0,8,18.46,-4.11,BULVZWIRKLYCBC-UHFFFAOYSA-N,4790.0,"This molecule is a clear liquid with an objectionable odor. Used as an insecticide and acaricide; it is applied to plants and soil. (EPA, 1998)",CHEMBL510014,,
+[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2],CCOc1ccc(NC(=O)C)cc1,Phenacetin,-2.342,1,179.219,1,1,3,38.33,-2.35,CPJSUEIXXCENMM-UHFFFAOYSA-N,4754.0,This molecule is an odorless fine white crystalline solid with a lightly bitter taste. Used as an analgesic medicine.,CHEMBL16073,,
+CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,Dinitramine,-4.479,1,322.243,1,1,5,115.54000000000002,-5.47,OFDYMSKSGFSLLM-UHFFFAOYSA-N,34468.0,This molecule is a C-nitro compound.,CHEMBL1223066,,
+[C][C][C][C][C][C][C][O],CCCCCCCO,1-Heptanol,-1.751,1,116.204,1,0,5,20.23,-1.81,BBMCTIGTTCKYKF-UHFFFAOYSA-N,8129.0,"Watery colorless liquid with a weak alcohol odor. Floats on water. (USCG, 1999), This molecule is a primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum. It has a role as a plant metabolite, a fragrance and a flavouring agent. It is a primary alcohol and a heptanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Aspalathus linearis, and other organisms with data available.",CHEMBL273459,,
+[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][O][=O],Cn1c(=O)n(C)c2nc[nH]c2c1=O,Theophylline,-1.452,1,180.167,1,2,0,72.68,-1.39,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,2153.0,"This molecule is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992)",CHEMBL190,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],CCCCC1(CC)C(=O)NC(=O)NC1=O,Butethal,-1.974,1,212.249,2,1,4,75.27000000000001,-1.661,STDBAQMTJLUMFW-UHFFFAOYSA-N,6473.0,This molecule is a member of barbiturates.,CHEMBL404422,,
+[Cl][C][Branch1][C][Cl][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,"P,P'-DDE",-6.553,1,318.0300000000001,0,2,2,0.0,-6.9,UCNVFOCBFJOQAL-UHFFFAOYSA-N,3035.0,"This molecule appears as white crystalline solid or white powder. (NTP, 1992)",CHEMBL363207,,118743.0
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCCC(=O)OC,Methyl octanoate,-2.608,1,158.241,0,0,6,26.3,-3.17,JGHZJRVDZXSNKQ-UHFFFAOYSA-N,8091.0,This molecule appears as a colorless liquid. Insoluble in water and about the same density as water. Used to make other chemicals.,CHEMBL3183908,,
+[C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2],CCc1ccc(CC)cc1,"1,4-Diethylbenzene ",-3.633,1,134.22199999999998,0,1,2,0.0,-3.75,DSNHSQKRULAAEI-UHFFFAOYSA-N,7734.0,This molecule is a member of benzenes.,CHEMBL3187283,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][Branch1][C][C][Branch1][C][C][C],CCOP(=S)(OCC)SCSC(C)(C)C,Terbufos,-4.367,1,288.44,0,0,7,18.46,-4.755,XLNZEKHULJKQBA-UHFFFAOYSA-N,25670.0,"This molecule is a clear, colorless to pale yellow liquid. Used as a soil insecticide. (EPA, 1998)",CHEMBL1406292,,
+[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][P],COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,Phenmedipham,-4.229,1,300.314,2,2,3,76.66,-4.805,IDOWTHOLJBTAFI-UHFFFAOYSA-N,24744.0,"This molecule appears as colorless crystals or white powder. (NTP, 1992), This molecule is a carbamate ester that is (3-methylphenyl)carbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(methoxycarbonyl)amino]phenyl group. It has a role as an environmental contaminant, a xenobiotic and a herbicide., This molecule is a selective herbicide of the carbanilate and biscarbamate classes. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. This molecule was developed by Schering AG and approved for use in the United States in 1970. Today, about 100 tons of This molecule are used each year. It is commonly used in beet, spinach, and strawberry crops to protect against weeds, often in comination with Desmedipham under the trade names Betanal or Betamax. (L795)",CHEMBL1079421,,214420.0
+[Cl][C][=Branch1][C][=C][Cl],ClC(=C)Cl,"1,1-Dichloroethylene",-1.939,1,96.944,0,0,0,0.0,-1.64,LGXVIGDEPROXKC-UHFFFAOYSA-N,6366.0,"This molecule is an industrial chemical that is not found naturally in the environment. It is a colorless liquid with a mild, sweet smell. It is also called vinylidene chloride. This molecule is used to make certain plastics, such as flexible films like food wrap, and in packaging materials. It is also used to make flame retardant coatings for fiber and carpet backings, and in piping, coating for steel pipes, and in adhesive applications.",CHEMBL156455,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],Cc1cccc2c1Cc3ccccc32,1-Methylfluorene,-4.478,1,180.25000000000003,0,3,0,0.0,-5.22,GKEUODMJRFDLJY-UHFFFAOYSA-N,15604.0,This molecule is a member of fluorenes.,CHEMBL1797283,,
+[C][C][C][C][C][=O],CCCCC=O,Valeraldehyde,-1.103,1,86.13399999999999,0,0,3,17.07,-0.85,HGBOYTHUEUWSSQ-UHFFFAOYSA-N,8063.0,"This molecule appears as a colorless liquid. Slightly soluble in water and less dense than water. Flash point 54 °F. Vapors heavier than air. Used to make artificial flavorings and rubber., This molecule is a saturated fatty aldehyde composed from five carbons in a straight chain. It has a role as a plant metabolite., This molecule is a solid. This compound belongs to the polyamines. These are compounds containing more than one amine group. This drug targets the protein cAMP-dependent protein kinase catalytic subunit alpha., This molecule is a natural product found in Cichorium endivia, Castanopsis cuspidata, and other organisms with data available.",CHEMBL18602,,
+[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],N(c1ccccc1)c2ccccc2,Diphenylamine,-3.857,2,169.227,1,2,2,12.03,-3.504,DMBHHRLKUKUOEG-UHFFFAOYSA-N,11487.0,"This molecule is a light tan to brown solid with a pleasant odor. Sinks in water. (USCG, 1999)",CHEMBL38688,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)SCCCCOc1ccccc1,Fenothiocarb,-3.297,1,253.367,0,1,6,29.540000000000003,-3.927,HMIBKHHNXANVHR-UHFFFAOYSA-N,44178.0,This molecule is an aromatic ether.,,CN(C)C(=O)SCCCCOc1ccccc1,
+[C][C][C][O][P][=Branch1][C][=S][Branch1][Branch1][O][C][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C],CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,Piperophos,-4.637,1,353.4900000000001,0,1,9,38.77,-4.15,UNLYSVIDNRIVFJ-UHFFFAOYSA-N,32230.0,This molecule is a N-acylpiperidine.,,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,
+[C][C][C][C][C][C][C][I],CCCCCCCI,1-Iodoheptane,-3.904,1,226.101,0,0,5,0.0,-4.81,LMHCYRULPLGEEZ-UHFFFAOYSA-N,,,,CCCCCCCI,
+[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],c1c(Cl)cccc1c2ccccc2,3-Chlorobiphenyl,-4.685,1,188.657,0,2,1,0.0,-4.88,NMWSKOLWZZWHPL-UHFFFAOYSA-N,16322.0,This molecule is a monochlorobiphenyl.,,Clc1cccc(-c2ccccc2)c1,
+[O][C][C][C][C][=C],OCCCC=C,4-Pentene-1-ol,-0.7909999999999999,1,86.134,1,0,3,20.23,-0.15,LQAVWYMTUMSFBE-UHFFFAOYSA-N,13181.0,This molecule is a natural product found in Brassica napus and Brassica rapa with data available.,,C=CCCCO,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][Ring1][O],O=C2NC(=O)C1(CCC1)C(=O)N2,Cyclobutyl-5-spirobarbituric acid,-0.527,1,168.15200000000002,2,2,0,75.27,-1.655,VQDXQNNYGSEHPU-UHFFFAOYSA-N,,,,O=C1NC(=O)C2(CCC2)C(=O)N1,
+CC(C)C1CCC(C)CC1O ,CC(C)C1CCC(C)CC1O ,menthol,-2.782,1,156.269,1,1,1,20.23,-2.53,NOOLISFMXDJSKH-UHFFFAOYSA-N,1254.0,This molecule is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has a role as a volatile oil component. It is a p-menthane monoterpenoid and a secondary alcohol.,CHEMBL256087,,
+[C][C][Branch1][C][C][O][C][=O],CC(C)OC=O,Isopropyl formate,-0.684,1,88.106,0,0,2,26.3,-0.63,RMOUBSOVHSONPZ-UHFFFAOYSA-N,12257.0,"This molecule is a carboxylic ester., This molecule is a natural product found in Coffea arabica with data available.",CHEMBL3184082,,
+[C][C][C][C][C][C][Branch1][C][C][O],CCCCCC(C)O,2-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.55,CETWDUZRCINIHU-UHFFFAOYSA-N,10976.0,"This molecule appears as a clear colorless alcohol with a mild alcohol odor. Insoluble in water. Floats on water. Soluble in most organic liquids. Moderately toxic. Used as a solvent for various resins and as a flotation agent for ore processing., This molecule is a secondary alcohol that is heptane substituted by a hydroxy group at position 2. It has a role as a bacterial metabolite and a plant metabolite. It is a heptanol and a secondary alcohol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Coffea arabica, and other organisms with data available.",CHEMBL449522,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],CC(=O)Nc1ccc(Br)cc1,p-Bromoacetanilide,-3.012,1,214.062,1,1,1,29.1,-3.083,MSLICLMCQYQNPK-UHFFFAOYSA-N,,,CHEMBL59019,,
+[C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch1][C][N][=C][Branch1][C][Br][C][Ring1][Branch2][=O],c1ccccc1n2ncc(N)c(Br)c2(=O),brompyrazone,-3.005,1,266.098,1,2,1,60.91,-3.127,ODNZLRLWXRXPOH-UHFFFAOYSA-N,76441.0,"CID is 76441,compound_name is Brompyrazon,cid_paras is 76441,Molecular_Weight is 266.09,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 264.98507,Monoisotopic_Mass is 264.98507,Topological_Polar_Surface_Area is 58.7,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 332.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1cnn(-c2ccccc2)c(=O)c1Br,
+COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C ,COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C ,nifedipine,-4.248,1,346.33900000000017,1,2,4,107.77,-4.76,HYIMSNHJOBLJNT-UHFFFAOYSA-N,4485.0,"This molecule appears as odorless yellow crystals or powder. Tasteless. (NTP, 1992)",CHEMBL193,,
+c2c(C)cc1nc(C)ccc1c2 ,c2c(C)cc1nc(C)ccc1c2 ,"2,7-dimethylquinoline",-3.342,1,157.216,0,2,0,12.89,-1.94,QXKPLNCZSFACPU-UHFFFAOYSA-N,,,CHEMBL194876,,
+[C][C][C][C][C][C][C][#C],CCCCCCC#C,1-Octyne ,-2.509,1,110.2,0,0,4,0.0,-3.66,UMIPWJGWASORKV-UHFFFAOYSA-N,12370.0,"CID is 12370,compound_name is 1-Octyne,cid_paras is 12370,Molecular_Weight is 110.2,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 4,Exact_Mass is 110.109550447,Monoisotopic_Mass is 110.109550447,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 73.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Clearcolorlessliquid;[AldrichMSDS]",,C#CCCCCCC,
+CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 ,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 ,cyclobarbital,-2.421,1,236.271,2,2,2,75.27000000000001,-2.17,WTYGAUXICFETTC-UHFFFAOYSA-N,5838.0,This molecule is a member of barbiturates.,CHEMBL268164,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring1][#Branch2],c1ccc2c(c1)ccc3c4ccccc4ccc23,Chrysene,-5.568,2,228.294,0,4,0,0.0,-8.057,WDECIBYCCFPHNR-UHFFFAOYSA-N,9171.0,This molecule appears as a crystalline solid. Denser than water and insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit spread to the environment. Toxic by ingestion. Used to make other chemicals.,CHEMBL85685,,47886.0
+CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,Bromacil,-3.419,1,261.119,1,1,2,54.86,-2.523,CTSLUCNDVMMDHG-UHFFFAOYSA-N,9411.0,"This molecule appears as colorless to white odorless crystalline solid. Used as an herbicide. Commercially available as a wettable powder or in liquid formulations. (NIOSH, 2022), This molecule is a pyrimidone that is pyrimidine-2,4(1H,3H)-dione substituted by a bromo group at position 5, a butan-2-yl group at position 3 and a methyl group at position 6. It is a pyrimidone and an organobromine compound., This molecule is an organic compound with the chemical formula C9H13BrN2O2, commercially available as an herbicide. This molecule was first registered as a pesticide in the U.S. in 1961. It is used for brush control and non-cropland areas. It works by interfering with photosynthesis by entering the plant through the root zone and moving throughout the plant. This molecule is one of a group of compounds called substituted uracils. These materials are broad spectrum herbicides used for nonselective weed and brush control on non-croplands, as well as for selective weed control on a limited number of crops, such as citrus fruit and pineapple. This molecule is also found to be excellent at controlling perennial grasses.",CHEMBL1877125,,
+Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,"2,2',3,3',5,6-PCB",-7.185,1,360.88200000000006,0,2,1,0.0,-8.6,RVWLHPJFOKUPNM-UHFFFAOYSA-N,40496.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1cccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],Cc1ccccc1O,2-Methylphenol,-2.281,1,108.14,1,1,0,20.23,-0.62,QWVGKYWNOKOFNN-UHFFFAOYSA-N,335.0,"This molecule appears as colorless or yellow to brown-yellow or pinkish colored liquid with a phenol-like odor. Toxic by ingestion and/or skin absorption. May have a flash point between 100 and 199 °F. Causes burns to skin, eyes and mucous membranes. Insoluble in water., This molecule is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Artemisia macrocephala, Azadirachta indica, and other organisms with data available., This molecule is a minor urinary metabolite of toluene, a widely used chemical with neurotoxicological properties. (A7726). This molecule is used commercially as a disinfectant. Exposure may occur by inhalation, by cutaneous adsorption or by oral ingestion. This molecule denature and precipitate cellular proteins and thus may rapidly cause poisoning. This molecule is metabolized by conjugation and oxidation. Ingestion of This molecule cause intense burning of mouth and throat, followed by marked abdominal pain and distress. The minimum lethal dose of cresol by mouth is about 2 g. (A5610).",CHEMBL46931,,
+[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C],CC(C)CCC(C)(C)C,"2,2,5-Trimethylhexane",-3.631,1,128.259,0,0,2,0.0,-5.05,HHOSMYBYIHNXNO-UHFFFAOYSA-N,19041.0,"CID is 19041,compound_name is 2,2,5-Trimethylhexane,cid_paras is 19041,Molecular_Weight is 128.25,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 3,Exact_Mass is 128.156500638,Monoisotopic_Mass is 128.156500638,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 64.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid.Pungent,acridodor.",,CC(C)CCC(C)(C)C,
+[C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],Cc1ccc(C)c2ccccc12,"1,4-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.14,APQSQLNWAIULLK-UHFFFAOYSA-N,11304.0,This molecule is a dimethylnaphthalene carrying methyl groups at positions 1 and 4.,CHEMBL362076,,
+[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],Cc1cc2c3ccccc3ccc2c4ccccc14,6-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.57,ASVDRLYVNFOSCI-UHFFFAOYSA-N,15564.0,This molecule is a carbopolycyclic compound.,CHEMBL1797292,,
+[C][C][C][C][=Branch1][C][=O][C],CCCC(=O)C,2-Pentanone,-0.846,1,86.13399999999999,0,0,2,17.07,-0.19,XNLICIUVMPYHGG-UHFFFAOYSA-N,7895.0,"This molecule appears as a clear colorless liquid with the odor of fingernail polish. Flash point 45 °F. Less dense than water and soluble in water. Hence floats on water. Density 0.809 g / cm3. Vapors heavier than air., This molecule is a pentanone carrying an oxo substituent at position 2. It has a role as a plant metabolite. It is a methyl ketone and a pentanone., This molecule is a natural product found in Vitis rotundifolia, Aloe africana, and other organisms with data available.",CHEMBL45345,,
+Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,"2,2',3,3',5,5',6,6'-PCB",-8.304,1,429.77200000000016,0,2,1,0.0,-9.15,JPOPEORRMSDUIP-UHFFFAOYSA-N,16495.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",CHEMBL14042,,
+[C][C][C][O][C][=Branch1][C][=O][C][C],CCCOC(=O)CC,Methyl butyrate,-1.545,1,116.15999999999998,0,0,3,26.3,-0.82,MCSINKKTEDDPNK-UHFFFAOYSA-N,7803.0,"This molecule is a propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid. It has a role as a human metabolite, a rat metabolite, a biomarker and a fungal metabolite. It is functionally related to a propan-1-ol., This molecule is a natural product found in Tagetes minuta, Carica papaya, and Solanum lycopersicum with data available.",CHEMBL3185284,,
+[C][C][C][C][Branch1][C][O][C][Branch1][C][F][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][N][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO,Triamcinolone,-2.734,1,394.43900000000014,4,4,2,115.06000000000002,-3.68,GFNANZIMVAIWHM-UHFFFAOYSA-N,,,,CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F,
+[N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Nc1ccc(O)cc1,p-Aminophenol,-1.231,1,109.128,2,1,0,46.25,-0.8,PLIKAWJENQZMHA-UHFFFAOYSA-N,403.0,"This molecule appears as white or reddish-yellow crystals or light brown powder. Turns violet when exposed to light. (NTP, 1992), This molecule is an amino phenol (one of the three possible isomers) which has the single amino substituent located para to the phenolic -OH group. It has a role as a metabolite and an allergen., This molecule is a natural product found in Camellia oleifera with data available., This molecule is an amphoteric molecule and a reducing agent. Aminophenols are intermediates in the synthesis of dyes and can thus be found in numerous cosmetics products, particularly hair dyes. 4-aminophenol is considered a minor nephrotoxic metabolite of phenacetin and acetaminophen (paracetamol) in man. This molecule can undergo autoxidations and metal-catalyzed and enzymatic oxidations in man to produce reactive oxygen species. (A7848) (L1882)",CHEMBL1142,,
+O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,Benznidazole,-2.321,1,260.253,1,2,5,90.06,-2.81,CULUWZNBISUWAS-UHFFFAOYSA-N,31593.0,"This molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitroimidazol-1-yl)acetic acid with the aromatic amino group of benzylamine. Used for treatment of Chagas disease. It has a role as an antiprotozoal drug. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide.",CHEMBL110,,
+[O][C][=C][Branch2][Ring1][=Branch1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O],OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O,"Atovaquone(0,430mg/ml) - neutral",-6.269,1,366.84400000000016,1,4,2,54.37,-5.931,KUCQYCKVKVOKAY-UHFFFAOYSA-N,,,CHEMBL519462,,
+[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][Branch1][Ring1][C][C][C][C],CCNc1nc(Cl)nc(n1)N(CC)CC,Trietazine,-3.233,1,229.715,1,1,5,53.940000000000005,-4.06,HFBWPRKWDIRYNX-UHFFFAOYSA-N,15951.0,"This molecule is a member of 1,3,5-triazines.",,CCNc1nc(Cl)nc(N(CC)CC)n1,
+[N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1],NC(=O)c1cnccn1,Pyrazinamide,-0.674,1,123.11499999999998,1,1,1,68.87,-0.667,IPEHBUMCGVEMRF-UHFFFAOYSA-N,1046.0,"This molecule is a white powder. Sublimes from 318 °F. (NTP, 1992), This molecule is a first line antituberculosis medication, but is used only in combination with other antituberculosis medications such as isoniazid or rifampin. This molecule is associated with transient and asymptomatic elevations in serum aminotransferase levels and is a well known cause of clinically apparent, acute liver injury that can be severe and even fatal., This molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis. It has a role as an antitubercular agent and a prodrug. It is a member of pyrazines, a N-acylammonia and a monocarboxylic acid amide., This molecule is used therapeutically as an antitubercular agent., This molecule is an Antimycobacterial., This molecule is a synthetic pyrazinoic acid amide derivative with bactericidal property. This molecule is particularly active against slowly multiplying intracellular bacilli (unaffected by other drugs) by an unknown mechanism of action. Its bactericidal action is dependent upon the presence of bacterial pyrazinamidase, which removes the amide group to produce active pyrazinoic acid. This molecule is an important component of multidrug therapy for tuberculosis. (NCI04), This molecule is an antibacterial prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of active tuberculosis (TB). (Active TB is also called TB disease.), This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",CHEMBL614,,
+[C][C][C][Branch1][C][Br][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O],CCC(Br)(CC)C(=O)NC(N)=O,Carbromal,-2.198,1,237.097,2,0,3,72.19,-2.68,OPNPQXLQERQBBV-UHFFFAOYSA-N,6488.0,"This molecule is an odorless tasteless white crystalline powder. Saturated solution in water neutral to litmus. (NTP, 1992)",CHEMBL1697828,,
+Clc1ccccc1c2ccccc2Cl ,Clc1ccccc1c2ccccc2Cl ,"2,2'-PCB",-4.984,1,223.102,0,2,1,0.0,-5.27,JAYCNKDKIKZTAF-UHFFFAOYSA-N,25622.0,"Crystals. (NTP, 1992)",CHEMBL417802,,
+O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,nitrofurantoin,-1.243,1,238.159,1,2,3,118.04999999999998,-3.38,NXFQHRVNIOXGAQ-UHFFFAOYSA-N,4509.0,"This molecule appears as odorless lemon yellow crystals or fine yellow powder. Bitter taste. (NTP, 1992)",CHEMBL1605821,,
+Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,Nitrofen,-5.361000000000001,1,284.098,0,2,3,52.37,-5.46,XITQUSLLOSKDTB-UHFFFAOYSA-N,15787.0,This molecule appears as colorless crystals or black solid. Used as a pre- or post-emergence herbicide.,CHEMBL561004,,197099.0
+[C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2],CC1(C)C2CCC1(C)C(=O)C2,Camphor,-2.158,1,152.237,0,2,0,17.07,-1.96,DSSYKIVIOFKYAU-UHFFFAOYSA-N,2537.0,"This molecule appears as a colorless or white colored crystalline powder with a strong mothball-like odor. About the same density as water. Emits flammable vapors above 150 °F. Used to make moth proofings, pharmaceuticals, and flavorings.",CHEMBL15768,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring2][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,5-Allyl-5-phenylbarbital,-2.36,1,244.25,2,2,3,75.27000000000001,-2.369,WOIGZSBYKGQJGL-UHFFFAOYSA-N,8274.0,This molecule is a member of barbiturates.,,C=CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,
+[C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCC(=O)OCC,Pentyl propanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-2.25,ICMAFTSLXCXHRK-UHFFFAOYSA-N,10882.0,"This molecule is a fatty acid ester., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Polygala senega, and other organisms with data available.",CHEMBL47483,,
+[C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C],CC(C)CCOC(=O)C,Isopentyl acetate,-1.817,1,130.18699999999998,0,0,3,26.3,-1.92,MLFHJEHSLIIPHL-UHFFFAOYSA-N,31276.0,"This molecule is an oily liquid; colorless; banana odor. Floats and mixes with water. Flammable, irritating vapor is produced. (USCG, 1999), This molecule is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to an isoamylol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Nicotiana bonariensis, and other organisms with data available., This molecule is found in apple. This molecule is present in many fruit aromas, especially banana. This molecule is used in banana flavouring. Isoamyl acetate has a strong odor (similar to Juicy Fruit or a pear drop) which is also described as similar to both banana and pear. Banana oil is a term that is applied either to pure isoamyl acetate or to flavorings that are mixtures of isoamyl acetate, amyl acetate, nitrocellulose and other flavors. Pear oil commonly refers to a solution of isoamyl acetate in ethanol that is used as an artificial flavor. Isoamyl acetate, also known as isopentyl acetate, is an organic compound that is the ester formed from isoamyl alcohol and acetic acid. It is a clear colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. This molecule belongs to the family of Carboxylic Acid Esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is atached to an alkyl or oaryl moiety through an oxygen atom (forming an ester group).",CHEMBL42013,,
+[O][=C][N][Branch1][N][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][#C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Hexanoyloxymethylphenyltoin,-4.1530000000000005,1,380.444,1,3,8,75.71,-5.886,OLWXRKNZPGNRLT-UHFFFAOYSA-N,,,,CCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,
+Clc1cccc(c1)c2cc(Cl)ccc2Cl ,Clc1cccc(c1)c2cc(Cl)ccc2Cl ,"2,3',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.01,ONNCPBRWFSKDMQ-UHFFFAOYSA-N,38033.0,"This molecule is a trichlorobiphenyl that is 1,4-dichlorobenzene in which one of the hydrogens has been replaced by a 3-chlorophenyl group. It is a trichlorobiphenyl, a dichlorobenzene and a member of monochlorobenzenes.",,Clc1cccc(-c2cc(Cl)ccc2Cl)c1,
+[C][C][C][Br],CCCBr,1-Bromopropane,-1.949,1,122.993,0,0,1,0.0,-1.73,CYNYIHKIEHGYOZ-UHFFFAOYSA-N,7840.0,"This molecule is a colorless liquid. Commercial 1-bromopropane includes not only 1-bromopropane, but also additives that improve its performance in the desired application and stabilizers to inhibit decomposition. This molecule was originally used in the production of pesticides, flavors and fragrances, pharmaceuticals, and other chemicals.",CHEMBL1230095,,
+[C][C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][Ring2][O][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,Propiconazole,-4.603,1,342.2260000000001,0,3,5,49.17,-3.4930000000000003,STJLVHWMYQXCPB-UHFFFAOYSA-N,43234.0,Yellowish odorless liquid. Non corrosive. Used as a fungicide.,CHEMBL560579,,196914.0
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=O],COP(=S)(OC)SCC(=O)N(C)C=O,Formothion,-2.087,1,257.273,0,0,6,55.84,-1.995,AIKKULXCBHRFOS-UHFFFAOYSA-N,17345.0,"This molecule appears as viscous yellow oil or a crystalline mass. Used as an insecticide and acaricide on crops and ornamentals. Not presently produced commercially in the U.S. (EPA, 1998)",CHEMBL449733,,
+[C][C][=N][C][=N][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],Cc1ncnc2nccnc12,4-methylpteridine,-1.24,1,146.15299999999996,0,2,0,51.56,-0.466,WESDBLALURHRDL-UHFFFAOYSA-N,,,,Cc1ncnc2nccnc12,
+[N][C][=Branch1][C][=S][N],NC(=S)N,Thiourea,0.3289999999999999,1,76.12400000000001,2,0,0,52.04,0.32,UMGDCJDMYOKAJW-UHFFFAOYSA-N,2723790.0,"This molecule appears as white or off-white crystals or powder. Sinks and mixes with water. (USCG, 1999)",CHEMBL260876,,162347.0
+[C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],Cc1ccc(C)cc1,p-Xylene ,-3.035,1,106.168,0,1,0,0.0,-2.77,URLKBWYHVLBVBO-UHFFFAOYSA-N,7809.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. Freezing point is 56 °F. (USCG, 1999), This molecule is a xylene with methyl groups at positions 1 and 4., This molecule is a natural product found in Psidium guajava, Lepidium meyenii, and other organisms with data available., This molecule is an aromatic hydrocarbon based on benzene with two methyl substituents with the chemical formula C8H10 or C6H4(CH3)2. The p stands for para, identifying the location of the methyl groups as across from one another. Overexposure of p-xylene in humans can cause headache, fatigue, dizziness, listlessness, confusion, irritability, gastrointestinal disturbances including nausea and loss of appetite, flushing of the face, and a feeling of increased body heat. This molecule vapor exposure over the recommended exposure limit of 100 parts per million (ppm) can cause irritation to eye, nose, and throat and possible chest tightening and an abnormal gait.",CHEMBL31561,,14494.0
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C],CCc1ccccc1CC,"1,2-Diethylbenzene",-3.6010000000000004,1,134.22199999999998,0,1,2,0.0,-3.28,KVNYFPKFSJIPBJ-UHFFFAOYSA-N,8657.0,This molecule is a natural product found in Gossypium hirsutum and Zingiber officinale with data available.,CHEMBL3186870,,
+[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],ClC(Cl)(Cl)C(Cl)(Cl)Cl,Hexachloroethane,-4.215,1,236.74,0,0,0,0.0,-3.67,VHHHONWQHHHLTI-UHFFFAOYSA-N,6214.0,"This molecule is a colorless solid that gradually evaporates when it is exposed to air. It is also called HCE, perchloroethane, and carbon hexachloride. Its vapors smell like camphor. In the United States, about half of the hexachloroethane is used by the military for smoke-producing devices. It is also used to remove air bubbles in melted aluminum. This molecule may be present as an ingredient in some fungicides, insecticides, lubricants, and plastics. This molecule does not occur naturally in the environment. It is no longer made in the United States, but it is formed as a by-product in the production of some chemicals. Some hexachloroethane can be formed by incinerators when materials containing chlorinated hydrocarbons are burned. This molecule itself does not catch fire easily. Some hexachloroethane can also be formed when chlorine reacts with carbon compounds in drinking water.",CHEMBL160929,,
+[C][C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,Flucythrinate,-6.877999999999999,1,451.4690000000001,0,3,9,68.55000000000001,-6.876,GBIHOLCMZGAKNG-UHFFFAOYSA-N,12797557.0,"This molecule is an organofluorine insecticide and an organofluorine acaricide. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is functionally related to a 2-(4-hydroxyphenyl)-3-methylbutyric acid.",CHEMBL2289397,,
+CCCN(=O)=O,CCCN(=O)=O,1-Nitropropane,-0.816,1,89.09399999999998,0,0,2,43.14,-0.8,JSZOAYXJRCEYSX-UHFFFAOYSA-N,7903.0,"This molecule appears as a colorless oily flammable liquid. Density about the same as water. Vapors much heavier than air. Vapors may irritate skin, eyes and mucous membranes. Toxic oxides of nitrogen are released during combustion. Used as a propellant and as a solvent.",CHEMBL1449933,,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=O],CC(C)C1CCC(C)CC1=O,Menthone,-2.516,1,154.253,0,1,1,17.07,-2.35,NFLGAXVYCFJBMK-UHFFFAOYSA-N,6986.0,This molecule is a p-menthane monoterpenoid that is p-menthane substituted by an oxo group at position 3. It has a role as a plant metabolite and a volatile oil component.,CHEMBL1719455,,
+CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,RTI 24,-4.423,1,273.723,1,3,1,45.23,-5.36,ZSFUDSWIVAQKEN-UHFFFAOYSA-N,,,,CCN1c2cc(Cl)ccc2NC(=O)c2cccnc21,
+O=N(=O)c1c(Cl)c(Cl)ccc1,O=N(=O)c1c(Cl)c(Cl)ccc1,"2,3-Dichloronitrobenzene",-3.322,1,192.00100000000003,0,1,1,43.14,-3.48,CMVQZRLQEOAYSW-UHFFFAOYSA-N,18555.0,"This molecule appears as light yellow crystals or yellow crystalline solid. (NTP, 1992)",CHEMBL168024,,
+CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,thiamylal,-3.063,1,254.355,2,1,5,58.2,-3.46,XLOMZPUITCYLMJ-UHFFFAOYSA-N,3032285.0,"This molecule is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound.",CHEMBL440,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],c1ccc2c(c1)c3cccc4cccc2c34,Fluoranthene,-4.957,2,202.256,0,4,0,0.0,-6.0,GVEPBJHOBDJJJI-UHFFFAOYSA-N,9154.0,"This molecule appears as light yellow fine crystals. (NTP, 1992)",CHEMBL355014,,
+[C][C][C][O][C][Branch1][C][C][C],CCCOC(C)C,Propylisopropylether,-1.354,1,102.17699999999998,0,0,3,9.23,-1.34,JIEJJGMNDWIGBJ-UHFFFAOYSA-N,12304.0,"CID is 12304,compound_name is Propane, 1-(1-methylethoxy)-,cid_paras is 12304,Molecular_Weight is 102.17,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 102.104465066,Monoisotopic_Mass is 102.104465066,Topological_Polar_Surface_Area is 9.2,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 33.2,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCOC(C)C,
+[C][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O],Cc1cc(C)c2ccccc2c1,"1,3-Dimethylnaphthalene",-4.147,1,156.22799999999998,0,2,0,0.0,-4.29,QHJMFSMPSZREIF-UHFFFAOYSA-N,11327.0,This molecule is a dimethylnaphthalene carrying methyl groups at positions 1 and 3.,CHEMBL370524,,
+CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,diethylstilbestrol,-5.074,1,268.356,2,2,4,40.46,-4.07,RGLYKWWBQGJZGM-UHFFFAOYSA-N,448537.0,"This molecule is an odorless tasteless white crystalline powder. (NTP, 1992)",,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1,
+[C][Branch1][Ring1][C][#N][=C][Branch1][C][Cl][C][Branch1][Ring1][C][#N][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Ring1][=N],c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1,Chlorothalonil,-3.995,1,265.914,0,1,0,47.58,-5.64,CRQQGFGUEAVUIL-UHFFFAOYSA-N,15910.0,"This molecule appears as colorless crystals or granules or light gray powder. Melting point 250-251 °C. No odor when pure; technical grade has a slightly pungent odor. A fungicide formulated as water-dispersible granules, wettable powder, or dust.",CHEMBL468167,,180953.0
+[Cl][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,"2,3',4',5-PCB",-6.312,1,291.992,0,2,1,0.0,-7.25,KENZYIHFBRWMOD-UHFFFAOYSA-N,36186.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2)c1,
+C1OC1c2ccccc2 ,C1OC1c2ccccc2 ,styrene oxide,-1.826,2,120.15099999999995,0,2,1,12.53,-1.6,AWMVMTVKBNGEAK-UHFFFAOYSA-N,7276.0,"This molecule is a clear colorless straw-colored liquid with a sweet pleasant odor. (NTP, 1992), This molecule is an epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group. It has a role as a human xenobiotic metabolite. It derives from a hydride of a styrene., This molecule is used as a reactive plasticizer or diluent for epoxy resins and in the production of phenethyl alcohol and styrene glycol and its derivatives. Acute (short-term) exposure to styrene oxide causes skin and eye irritation in humans. Corneal injury, liver, and neurological effects have been reported in acutely exposed animals. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of styrene oxide in humans. Maternal toxicity and increased fetal mortality have been observed in rats and rabbits exposed to styrene oxide by inhalation. Several studies have reported an increased incidence of forestomach tumors in rats and mice exposed via gavage (experimentally placing the chemical in the stomach). The International Agency for Research on Cancer (IARC) has classified styrene oxide as a Group 2A, a probable human carcinogen., This molecule is a synthetic, colorless liquid that is very soluble in water. Styrene oxide is used as a chemical intermediate in the production of styrene glycol and its derivatives, cosmetics, surface coatings and other chemicals (agricultural and biological). It is also used as a reactive diluent for epoxy resins and in cross-linked polyesters and polyurethanes. Humans in the general population may be exposed to styrene oxide by contact with contaminated air or water. It is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is a natural product found in Nicotiana tabacum with data available.",CHEMBL1605493,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)c1ccccc1,Isopropylbenzene ,-3.265,1,120.19499999999996,0,1,1,0.0,-3.27,RWGFKTVRMDUZSP-UHFFFAOYSA-N,7406.0,"This molecule appears as a clear colorless liquid with an aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air. May be moderately toxic by inhalation, ingestion and skin absorption., This molecule is an alkylbenzene that is benzene carrying an isopropyl group., This molecule is used in a variety of petroleum products. Acute (short-term) inhalation exposure to cumene may cause headaches, dizziness, drowsiness, slight incoordination, and unconsciousness in humans. This molecule has a potent central nervous system (CNS) depressant action characterized by a slow induction period and long duration of narcotic effects in animals. This molecule is a skin and eye irritant. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of cumene in humans. Animal studies have reported increased liver, kidney, and adrenal weights from inhalation exposure to cumene. EPA has classified cumene as a Group D, not classifiable as to human carcinogenicity., This molecule is a natural product found in Vaccinium virgatum, Justicia patentiflora, and other organisms with data available., This molecule is found in ceylan cinnamon. This molecule is a trace constituent of ginger oil (Zingiber officinale) Cumene is the common name for isopropylbenzene, an organic compound that is an aromatic hydrocarbon. It is a constituent of crude oil and refined fuels. It is a flammable colorless liquid that has a boiling point of 152 C. Nearly all the cumene that is produced as a pure compound on an industrial scale is converted to cumene hydroperoxide, which is an intermediate in the synthesis of other industrially important chemicals such as phenol and acetone.This molecule has been shown to exhibit catabolic function (A7843).",CHEMBL1398949,,
+[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][O],CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,Deoxycorticosterone,-3.939,1,330.4680000000001,1,4,2,54.370000000000005,-3.45,ZESRJSPZRDMNHY-UHFFFAOYSA-N,,,,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12,
+c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,chlorquinox,-4.438,1,267.93,0,2,0,25.78,-5.43,NHTGQOXRZFUGJX-UHFFFAOYSA-N,19014.0,This molecule is a quinoxaline antifungal agent and an organochlorine compound. It has a role as an antifungal agrochemical.,,Clc1c(Cl)c(Cl)c2nccnc2c1Cl,
+[C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],C1OC(O)C(O)C(O)C1O,L-arabinose,0.601,1,150.13,4,1,0,90.15,0.39,SRBFZHDQGSBBOR-UHFFFAOYSA-N,229.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL14343,,
+[Cl][C][Cl],ClCCl,Dichloromethane,-1.156,1,84.93299999999999,0,0,0,0.0,-0.63,YMWUJEATGCHHMB-UHFFFAOYSA-N,6344.0,"This molecule is a colorless liquid with a mild, sweet odor. Another name for it is dichloromethane. This molecule does not occur naturally in the environment.This molecule is used as an industrial solvent and as a paint stripper. It may also be found in some aerosol and pesticide products and is used in the manufacture of photographic film.",CHEMBL45967,,
+[C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CCc1cccc2ccccc12,1-Ethylnaphthalene ,-4.1,1,156.22799999999998,0,2,1,0.0,-4.17,ZMXIYERNXPIYFR-UHFFFAOYSA-N,,,CHEMBL317740,,
+[C][O][C][=O],COC=O,Methyl formate,-0.048,1,60.05200000000001,0,0,1,26.3,0.58,TZIHFWKZFHZASV-UHFFFAOYSA-N,7865.0,"This molecule appears as a clear colorless liquid with an agreeable odor. Flash point -27 °F. Less dense than water Vapors heavier than air., This molecule is a formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 ℃) colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops. It has a role as a polar aprotic solvent, a fumigant, an insecticide and a refrigerant. It is a formate ester, a methyl ester and a volatile organic compound. It is functionally related to a methanol., This molecule is a natural product found in Aloe africana and Coffea arabica with data available.",CHEMBL295026,,
+Oc1ccccc1N(=O)=O,Oc1ccccc1N(=O)=O,o-Nitrophenol,-2.318,1,139.11,1,1,1,63.37,-1.74,IQUPABOKLQSFBK-UHFFFAOYSA-N,6947.0,"This molecule is a yellow solid. Sinks in and mixes slowly with water. (USCG, 1999)",CHEMBL14205,,
+Cc1c[nH]c(=O)[nH]c1=O ,Cc1c[nH]c(=O)[nH]c1=O ,thymine,-0.78,1,126.115,2,1,0,65.72,-1.506,RWQNBRDOKXIBIV-UHFFFAOYSA-N,1135.0,"This molecule is a pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine nucleobase and a pyrimidone., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Synechocystis, Tectitethya, and other organisms with data available.",CHEMBL993,,
+[C][C][Branch1][C][C][C],CC(C)C,2-Methylpropane,-1.891,1,58.124,0,0,0,0.0,-2.55,NNPPMTNAJDCUHE-UHFFFAOYSA-N,6360.0,"This molecule is a colorless gas with a faint petroleum-like odor. It is shipped as a liquefied gas under its vapor pressure. Contact with the liquid can cause frostbite. It is easily ignited. The vapors are heavier than air. Any leak can either be liquid or vapor. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket., This molecule is an alkane that is propane substituted by a methyl group at position 2. It has a role as a food propellant and a refrigerant. It is an alkane and a gas molecular entity., This molecule is a hydrocarbon and one of two isomers of butane. Butanes are highly flammable, colorless, odorless, easily liquefied gases. They are components of gasoline and can also be used as refrigerants and propellants in aerosol sprays. Butane gas is sold bottled as a fuel for cooking and camping and is also found in cigarette lighters. Butane is a simple asphyxiant and commonly used substance of abuse that is responsible for a large number of ""solvent related"" deaths. (L1283, L1284)",CHEMBL2106398,,
+[O][C][C][O][C][Branch1][=Branch2][C][Branch1][C][O][C][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1],OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,Inosine,-0.8340000000000001,1,268.22900000000004,4,3,2,133.75,-1.23,UGQMRVRMYYASKQ-UHFFFAOYSA-N,135402037.0,"This molecule is a natural product found in Fritillaria thunbergii, Fritillaria walujewii, and other organisms with data available.",CHEMBL9850,,
+[O][C][=C][Branch1][C][I][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][I],Oc1c(I)cc(C#N)cc1I,Ioxynil,-4.615,1,370.915,1,1,0,44.02,-3.61,NRXQIUSYPAHGNM-UHFFFAOYSA-N,15530.0,"This molecule is a nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a nitrile and an iodophenol.",CHEMBL509523,,
+Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,Niclosamide,-5.032,1,327.1230000000001,2,2,3,92.47,-4.7,RJMUSRYZPJIFPJ-UHFFFAOYSA-N,4477.0,"This molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-chlorosalicylic acid with the amino group of 2-chloro-4-nitroaniline. It is an oral anthelmintic drug approved for use against tapeworm infections. It has a role as a piscicide, a molluscicide, an antiparasitic agent, an anticoronaviral agent, an anthelminthic drug, an apoptosis inducer and a STAT3 inhibitor. It is a member of monochlorobenzenes, a member of salicylanilides, a C-nitro compound, a secondary carboxamide and a member of benzamides. It is functionally related to a 5-chlorosalicylic acid.",CHEMBL1448,,
+[C][C][C][C][C],CCCCC,Pentane,-2.261,1,72.151,0,0,2,0.0,-3.18,OFBQJSOFQDEBGM-UHFFFAOYSA-N,8003.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point 57 °F. Boiling point 97 °F. Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a straight chain alkane consisting of 5 carbon atoms. It has a role as a non-polar solvent and a refrigerant. It is a volatile organic compound and an alkane., This molecule is a natural product found in Calendula officinalis and Allium ampeloprasum with data available., This molecule is found in alcoholic beverages. This molecule is present in hop oil.This molecule is any or one of the organic compounds with the formula C5H12. This alkane is a component of some fuels and is employed as a specialty solvent in the laboratory. Its properties are very similar to those of butane and hexane. It exists in three structural isomers, the branched isomers are called isopentane and neopentane. This molecule is one of the primary blowing agents used in the production of polystyrene foam. This molecule has been shown to exhibit radical scavenger function (A7839). This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",CHEMBL16102,,
+[C][=C][C][=C][C][=C][Ring1][=Branch1][O],c1ccccc1O,Phenol,-1.991,1,94.113,1,1,0,20.23,0.0,ISWSIDIOOBJBQZ-UHFFFAOYSA-N,996.0,"This molecule is both a manufactured chemical and a natural substance. It is a colorless-to-white solid when pure. The commercial product is a liquid. This molecule has a distinct odor that is sickeningly sweet and tarry. You can taste and smell phenol at levels lower than those that are associated with harmful effects. This molecule evaporates more slowly than water, and a moderate amount can form a solution with water. This molecule can catch fire. This molecule is used primarily in the production of phenolic resins and in the manufacture of nylon and other synthetic fibers. It is also used in slimicides (chemicals that kill bacteria and fungi in slimes), as a disinfectant and antiseptic, and in medicinal preparations such as mouthwash and sore throat lozenges., This molecule is a white crystalline mass dissolved in an aqueous solution. Solution may be colorless to slightly pink in color with a distinctive phenol odor; sharp burning taste. Aqueous solution will be acidic and act as such. Toxic by ingestion, inhalation and skin absorption; strong irritant to tissues., This molecule appears as a colorless liquid when pure, otherwise pink or red. Combustible. Flash point 175 °F. Must be heated before ignition may occur easily. Vapors are heavier than air. Corrosive to skin but because of anesthetic qualities will numb rather than burn. Upon contact skin may turn white. May be lethal by skin absorption. Does not react with water. Stable in normal transportation. Reactive with various chemicals and may be corrosive to lead, aluminum and its alloys, certain plastics, and rubber. Freezing point about 105 °F. Density 8.9 lb / gal. Used to make plastics, adhesives and other chemicals., This molecule is the white crystalline solid shipped at an elevated temperature to form a semi-solid. It is very hot and may cause burns from contact and also may cause the ignition of combustible materials. It is toxic by ingestion, and inhalation of its fumes, and skin absorption. It may also be very irritating to skin and eyes. It is used to make other chemicals., This molecule appears as a solid melting at 110 °F. Colorless if pure, otherwise pink or red. Flash point 175 °F. Density 9.9 lb / gal. Vapors are heavier than air Corrosive to the skin (turning skin white) but because of its anesthetic quality numbs rather than burn. Lethal amounts can be absorbed through the skin. Used to make plastics and adhesives., This molecule is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate., This molecule is an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. This molecule has been used to disinfect skin and to relieve itching. This molecule is also used as an oral analgesic or anesthetic in products such as Chloraseptic to treat pharyngitis. Additionally, phenol and its related compounds are used in surgical ingrown toenail treatment, a process termed phenolization. Research indicates that parental exposure to phenol and its related compounds are positively associated with spontaneous abortion. During the second world war, phenol injections were used as a means of execution by the Nazis. This molecule is a toxic compound whose vapours are corrosive to the skin, eyes, and respiratory tract., Exposure to phenol may occur from the use of some medicinal products (including throat lozenges and ointments). Phenol is highly irritating to the skin, eyes, and mucous membranes in humans after acute (short-term) inhalation or dermal exposures. Phenol is considered to be quite toxic to humans via oral exposure. Anorexia, progressive weight loss, diarrhea, vertigo, salivation, a dark coloration of the urine, and blood and liver effects have been reported in chronically (long-term) exposed humans. Animal studies have reported reduced fetal body weights, growth retardation, and abnormal development in the offspring of animals exposed to phenol by the oral route. EPA has classified phenol as a Group D, not classifiable as to human carcinogenicity., This molecule is hydroxybenzene; Carbolic Acid. Used as a germicidal agent and as an intermediate in chemical synthesis.  Highly toxic; corrosive to the skin., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a toxic, colourless crystalline solid with a sweet tarry odor that resembles a hospital smell. It is commonly used as an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. It has been used to disinfect skin and to relieve itching. Phenol is also used in the preparation of cosmetics including sunscreens, hair dyes, and skin lightening preparations. It is also used in the production of drugs (it is the starting material in the industrial production of aspirin), weedkillers, and synthetic resins. Phenol can be found in areas with high levels of motor traffic, therefore, people living in crowded urban areas are frequently exposed to traffic-derived phenol vapor. The average (mean +/- SD) phenol concentration in urine among normal individuals living in urban areas is 7.4 +/- 2.2 mg/g of creatinine. Exposure of the skin to concentrated phenol solutions causes chemical burns which may be severe; in laboratories where it is used, it is usually recommended that polyethylene glycol solution is kept available for washing off splashes. Notwithstanding the effects of concentrated solutions, it is also used in cosmetic surgery as an exfoliant, to remove layers of dead skin (Wikipedia). In some bacteria phenol can be directly synthesized from tyrosine via the enzyme tyrosine phenol-lyase [EC:4.1.99.2].",CHEMBL14060,,
+Nc3ccc2cc1ccccc1cc2c3 ,Nc3ccc2cc1ccccc1cc2c3 ,2-aminoanthracene,-3.789,1,193.249,1,3,0,26.02,-5.17,YCSBALJAGZKWFF-UHFFFAOYSA-N,11937.0,"This molecule appears as yellow to brownish-yellow powder or solid. (NTP, 1992)",CHEMBL83154,,46765.0
+Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,theobromine,-1.05,1,180.167,1,2,0,72.68,-2.523,YAPQBXQYLJRXSA-UHFFFAOYSA-N,5429.0,"This molecule is an odorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7. (NTP, 1992)",CHEMBL1114,,
+[C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2cnccc2c1,Isoquinoline,-2.531,2,129.16199999999998,0,2,0,12.89,-1.45,AWJUIBRHMBBTKR-UHFFFAOYSA-N,8405.0,"This molecule is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of isoquinolines.",CHEMBL12315,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,Anilofos,-5.106,1,367.86,0,1,7,38.77,-4.432,NXQDBZGWYSEGFL-UHFFFAOYSA-N,91687.0,This molecule is an anilide.,,COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C,
+[C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCc1ccccc1,Hexylbenzene ,-4.22,1,162.276,0,1,5,0.0,-5.21,LTEQMZWBSYACLV-UHFFFAOYSA-N,14109.0,This molecule is a member of benzenes.,,CCCCCCc1ccccc1,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1ccccc1c2ccccc2,2-Chlorobiphenyl,-4.5280000000000005,1,188.657,0,2,1,0.0,-4.54,LAXBNTIAOJWAOP-UHFFFAOYSA-N,249266.0,This molecule is a monochlorobiphenyl carrying a single chloro substituent at position 2.,CHEMBL191745,,
+[C][C][C][C][=Branch1][C][=C][C],CCCC(=C)C,2-Methyl-1-Pentene,-2.3480000000000003,1,84.16199999999999,0,0,2,0.0,-3.03,WWUVJRULCWHUSA-UHFFFAOYSA-N,12986.0,This molecule is a colorless liquid. Flash point -15 °F. Floats on water. Irritating vapor.,,C=C(C)CCC,
+[C][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][C],CC(C)C(C)C(C)C,"2,3,4-Trimethylpentane",-3.276,1,114.232,0,0,2,0.0,-4.8,RLPGDEORIPLBNF-UHFFFAOYSA-N,11269.0,"This molecule is an alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline. It has a role as a mammalian metabolite and a nephrotoxic agent. It is an alkane and a volatile organic compound., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (L1296)",,CC(C)C(C)C(C)C,
+[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Clc1cc(Cl)c(Cl)c(Cl)c1Cl,Pentachlorobenzene,-5.167999999999999,1,250.339,0,1,0,0.0,-5.65,CEOCDNVZRAIOQZ-UHFFFAOYSA-N,11855.0,"This molecule appears as white crystals. (NTP, 1992)",CHEMBL44628,,
+Oc1cccc(c1)N(=O)=O,Oc1cccc(c1)N(=O)=O,m-Nitrophenol,-2.318,1,139.11,1,1,1,63.37,-1.01,RTZZCYNQPHTPPL-UHFFFAOYSA-N,11137.0,"This molecule is a colorless to pale yellow crystalline solid. Sinks in and mixes with water. (USCG, 1999)",CHEMBL13888,,
+[C][C][C][C][C][C][C][C][C][=C],CCCCCCCCC=C,1-Decene,-3.781,1,140.26999999999998,0,0,7,0.0,-5.51,AFFLGGQVNFXPEV-UHFFFAOYSA-N,13381.0,"This molecule is a colorless watery liquid with a pleasant odor. Floats on water. (USCG, 1999)",CHEMBL3187990,,
+[C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C],CC(=O)OCC(COC(=O)C)OC(=O)C,Glyceryl triacetate,-1.285,1,218.205,0,0,5,78.9,-0.6,URAYPUMNDPQOKB-UHFFFAOYSA-N,5541.0,"This molecule is a triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections. It has a role as a plant metabolite, a solvent, a fuel additive, an adjuvant, a food additive carrier, a food emulsifier, a food humectant and an antifungal drug. It is functionally related to an acetic acid.",CHEMBL1489254,,
+CCCCc1c(C)nc(nc1O)N(C)C ,CCCCc1c(C)nc(nc1O)N(C)C ,dimethirimol,-3.57,1,209.293,1,1,4,49.25000000000001,-2.24,CJHXCRMKMMBYJQ-UHFFFAOYSA-N,135424353.0,"This molecule is a member of the class of aminopyrimidines that is 2-dimethylaminopyrimidine carrying methyl, butyl and hydroxy substituents at posiitons 4, 5 and 6 respectively. A fungicide first marketed in 1970, and used particularly in glasshouses to control powdery mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a tertiary amino compound, a hydroxypyrimidine and a pyrimidine fungicide.",CHEMBL2288252,,
+[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2,Cyfluthrin,-6.84,1,434.29400000000015,0,3,6,59.32000000000001,-7.337000000000001,QQODLKZGRKWIFG-UHFFFAOYSA-N,104926.0,This molecule appears as a viscous amber partly crystalline oil. Used as an insecticide.,CHEMBL2104608,,
+[C][=C][C][=N][C][=C][Ring1][=Branch1],c1ccncc1,Pyridine,-1.481,2,79.10199999999998,0,1,0,12.89,0.76,JUJWROOIHBZHMG-UHFFFAOYSA-N,1049.0,"This molecule is a colorless liquid with an unpleasant smell. It can be made from crude coal tar or from other chemicals. This molecule is used to dissolve other substances. It is also used to make many different products such as medicines, vitamins, food flavorings, paints, dyes, rubber products, adhesives, insecticides, and herbicides. This molecule can also be formed from the breakdown of many natural materials in the environment., This molecule appears as a clear colorless to light yellow liquid with a penetrating nauseating odor. Vapors are heavier than air. Toxic by ingestion and inhalation. Combustion produces toxic oxides of nitrogen., This molecule is an azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines. It has a role as an environmental contaminant. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene, an azaarene and a member of pyridines., This molecule is a natural product found in Castanopsis cuspidata, Coffea arabica, and other organisms with data available.",CHEMBL266158,,4784.0
+[C][C][C][C][C][C][C][Br],CCCCCCCBr,1-Bromoheptane,-3.366,1,179.101,0,0,5,0.0,-4.43,LSXKDWGTSHCFPP-UHFFFAOYSA-N,12216013.0,"cid is 12216013,compound_name is 1-bromo(114C)heptane,cid_paras is 12216013,Molecular_Weight is 181.09,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 5,Exact_Mass is 180.03896,Monoisotopic_Mass is 180.03896,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 35.4,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCBr,
+[C][C][=C][C][=N][C][=C][Ring1][=Branch1][C],Cc1ccncc1C,"3,4-Dimethylpyridine",-2.067,1,107.156,0,1,0,12.89,0.36,NURQLCJSMXZBPC-UHFFFAOYSA-N,11417.0,"CID is 11417,compound_name is 3,4-Dimethylpyridine,cid_paras is 11417,Molecular_Weight is 107.15,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 107.073499291,Monoisotopic_Mass is 107.073499291,Topological_Polar_Surface_Area is 12.9,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 70.8,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlesstolightyellowliquid;[JubilantLifeSciencesMSDS]",,Cc1ccncc1C,
+CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,Fludrocortisone,-3.172,1,380.4560000000001,3,4,2,94.83,-3.43,AAXVEMMRQDVLJB-UHFFFAOYSA-N,,,CHEMBL4740452,,
+CCSCc1ccccc1OC(=O)NC ,CCSCc1ccccc1OC(=O)NC ,ethiofencarb,-2.855,1,225.313,1,1,4,38.33,-2.09,HEZNVIYQEUHLNI-UHFFFAOYSA-N,34766.0,"This molecule is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is functionally related to a methylcarbamic acid and a 2-[(ethylsulfanyl)methyl]phenol.",CHEMBL493480,,175631.0
+[C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C],CCOC(=O)CC(=O)OCC,Malonic acid diethylester,-1.413,1,160.16899999999998,0,0,4,52.60000000000001,-0.82,IYXGSMUGOJNHAZ-UHFFFAOYSA-N,7761.0,This molecule is a dicarboxylic acid.,CHEMBL177114,,102915.0
+[C][C][=C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][=C],CC1=CCC(CC1)C(C)=C,d-Limonene,-3.429,1,136.238,0,1,1,0.0,-4.26,XMGQYMWWDOXHJM-UHFFFAOYSA-N,22311.0,"This molecule appears as a colorless liquid with an odor of lemon. Flash point 113 °F. Density about 7.2 lb /gal and insoluble in water. Hence floats on water. Vapors heavier than air. Used as a solvent for rosin, waxes, rubber; as a dispersing agent for oils, resins, paints, lacquers, varnishes, and in floor waxes and furniture polishes.",CHEMBL15799,,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],C1Cc2ccccc2C1,Indan,-3.057,2,118.17899999999996,0,2,0,0.0,-3.04,PQNFLJBBNBOBRQ-UHFFFAOYSA-N,10326.0,This molecule is an ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. It is a member of indanes and an ortho-fused bicyclic hydrocarbon.,CHEMBL370687,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)(C)c1ccc(O)cc1,p-t-Butylphenol,-3.192,1,150.22099999999998,1,1,0,20.23,-2.41,QHPQWRBYOIRBIT-UHFFFAOYSA-N,7393.0,"Crystals or practically white flakes. Has a disinfectant-like odor. May float or sink in water. Insoluble in water. (NTP, 1992)",CHEMBL16217,,5872.0
+O=C2NC(=O)C1(CC1)C(=O)N2 ,O=C2NC(=O)C1(CC1)C(=O)N2 ,Cyclopropyl-5-spirobarbituric acid,-0.088,1,154.125,2,2,0,75.27,-1.886,PQVZDTWRGIHYCU-UHFFFAOYSA-N,,,CHEMBL3781769,,
+[Cl][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1],Clc1cccc(I)c1,m-Chloroiodobenzene,-4.384,1,238.455,0,1,0,0.0,-3.55,JMLWXCJXOYDXRN-UHFFFAOYSA-N,,,,Clc1cccc(I)c1,
+[Br][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Brc1cccc2ccccc12,1-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.35,DLKQHBOKULLWDQ-UHFFFAOYSA-N,,,,Brc1cccc2ccccc12,
+[C][C][/C][=C][/C],CC/C=C/C,trans-2-Pentene ,-2.076,1,70.135,0,0,1,0.0,-2.54,QMMOXUPEWRXHJS-HWKANZROSA-N,5326161.0,"This molecule is a colorless liquid with a hydrocarbon odor. Usually in technical grade as a mixture of isomers. Used as a solvent, in organic synthesis, and as a polymerization inhibitor.",,CC=CCC,
+[C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1],Cc1cccc(C)n1,"2,6-Dimethylpyridine",-2.0980000000000003,1,107.156,0,1,0,12.89,0.45,OISVCGZHLKNMSJ-UHFFFAOYSA-N,7937.0,"This molecule appears as a colorless liquid with a peppermint odor. Less dense than water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion. Used to make other chemicals., This molecule is a member of the class of methylpyridines that is pyridine carrying methyl substituents at positions 2 and 6. It derives from a hydride of a pyridine., This molecule is a natural product found in Nicotiana tabacum with data available.",CHEMBL22976,,
+[Cl][C][=C][Branch1][C][Cl][Cl],ClC=C(Cl)Cl,Trichloroethylene,-2.312,1,131.389,0,0,0,0.0,-1.96,XSTXAVWGXDQKEL-UHFFFAOYSA-N,6575.0,"This molecule is a nonflammable, colorless liquid with a somewhat sweet odor and a sweet, burning taste. It is used mainly as a solvent to remove grease from metal parts, but it is also an ingredient in adhesives, paint removers, typewriter correction fluids, and spot removers. Trichloroethylene is not thought to occur naturally in the environment. However, it has been found in underground water sources and many surface waters as a result of the manufacture, use, and disposal of the chemical.",CHEMBL279816,,
+[N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Nc1cccc2ccccc12,1-Napthylamine,-2.721,1,143.189,1,2,0,26.02,-1.92,RUFPHBVGCFYCNW-UHFFFAOYSA-N,8640.0,"This molecule appears as a crystalline solid or a solid dissolved in a liquid. Insoluble in water and denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.",CHEMBL57394,,30103.0
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],Cc1cccc(C)c1,m-Xylene ,-3.035,1,106.168,0,1,0,0.0,-2.82,IVSZLXZYQVIEFR-UHFFFAOYSA-N,7929.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. (USCG, 1999), This molecule is a xylene carrying methyl groups at positions 1 and 3., This molecule is a natural product found in Psidium guajava, Zingiber mioga, and other organisms with data available., This molecule is an aromatic hydrocarbon, based on benzene with two methyl substituents. It is an isomer of xylene. Xylene occurs naturally in petroleum and coal tar, and is major component of gasoline and fuel oil. Xylene is used mainly as a solvent and in the printing, rubber, and leather industries. The major chemical use of metaxylene is in the manufacture of isophthalic acid, which is used as a copolymer to alter the properties of Polyethylene terephthalate (PET) making PET more suitable for the manufacture of soft drinks bottles (L938, T10, L165). It can cause  irritation eyes, skin, nose, throat; dizziness, excitement, drowsiness, incoordination, staggering gait; corneal vacuolization; anorexia, nausea, vomiting, abdominal pain; dermatitis. The targets of this compound are eyes, skin, respiratory system, central nervous system, gastrointestinal tract, blood, liver, kidneys.",CHEMBL286727,,11854.0
+[O][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],Oc2ncc1nccnc1n2,2-hydroxypteridine,-1.404,1,148.125,1,2,0,71.79,-1.947,VWXIHLCLIOQWRA-UHFFFAOYSA-N,,,,Oc1ncc2nccnc2n1,
+[C][O],CO,Methanol,0.441,1,32.042,1,0,0,20.23,1.57,OKKJLVBELUTLKV-UHFFFAOYSA-N,887.0,"This molecule appears as a colorless fairly volatile liquid with a faintly sweet pungent odor like that of ethyl alcohol. Completely mixes with water. The vapors are slightly heavier than air and may travel some distance to a source of ignition and flash back. Any accumulation of vapors in confined spaces, such as buildings or sewers, may explode if ignited. Used to make chemicals, to remove water from automotive and aviation fuels, as a solvent for paints and plastics, and as an ingredient in a wide variety of products., This molecule appears as a yellow-colored liquid with an ""alcohol"" odor. Less dense than water. Vapors heavier than air. Corrosive. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make other chemicals., This molecule is the primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. It has a role as an amphiprotic solvent, a fuel, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is an alkyl alcohol, a one-carbon compound, a volatile organic compound and a primary alcohol. It is a conjugate acid of a methoxide., This molecule is released to the environment during industrial uses and naturally from volcanic gases, vegetation, and microbes. Exposure may occur from ambient air and during the use of solvents. Acute (short-term) or chronic (long-term) exposure of humans to methanol by inhalation or ingestion may result in blurred vision, headache, dizziness, and nausea. No information is available on the reproductive, developmental, or carcinogenic effects of methanol in humans. Birth defects have been observed in the offspring of rats and mice exposed to methanol by inhalation. EPA has not classified methanol with respect to carcinogenicity., This molecule is used as a solvent and as an intermediate in chemical synthesis.  Component of deicing mixtures and preservatives. Toxic., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Origanum sipyleum, Thymus zygioides, and other organisms with data available., This molecule is the simplest alcohol, and is a light, volatile, colourless, flammable, poisonous liquid with a distinctive odor that is somewhat milder and sweeter than ethanol (Wikipedia). This molecule is responsible for accidental, suicidal, and epidemic poisonings, resulting in death or permanent sequelae. Toxicity is due to the metabolic products of alcohol dehydrogenase (ADH) and aldehyde dehydrogenase. (A7768). The rapid and accurate diagnosis of toxic alcohol poisoning due to methanol (methyl alcohol) is paramount in preventing serious adverse outcomes. The quantitative measurement of specific serum levels of methanol using gas chromatography is expensive, time consuming and generally only available at major tertiary-care facilities. (A7769).",CHEMBL14688,,
+[C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O],CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,Amobarbital,-2.312,1,226.276,2,1,4,75.27000000000001,-2.468,VIROVYVQCGLCII-UHFFFAOYSA-N,2164.0,"This molecule is a white crystalline solid with no odor and a slightly bitter taste. (NTP, 1992)",CHEMBL267894,,
+[C][C][C][=Branch1][C][=O][C],CCC(=O)C,2-Butanone,-0.491,1,72.107,0,0,1,17.07,0.52,ZWEHNKRNPOVVGH-UHFFFAOYSA-N,6569.0,"This molecule is a manufactured chemical but it is also present in the environment from natural sources. It is a colorless liquid with a sharp, sweet odor. It is also known as methyl ethyl ketone (MEK). This molecule is produced in large quantities. Nearly half of its use is in paints and other coatings because it will quickly evaporate into the air and it dissolves many substances. It is also used in glues and as a cleaning agent. This molecule occurs as a natural product. It is made by some trees and found in some fruits and vegetables in small amounts. It is also released to the air from car and truck exhausts., This molecule appears as colorless fairly volatile liquid with a pleasant pungent odor. Flash point 20 °F. Vapors heavier than air. Does not react with water or many common materials. Stable in normal transportation. Irritates the nose, eyes, and throat. Combustion may produce toxic materials. Density 6.7 lb / gal. Used as a solvent, for making other chemicals, and for production of wax from petroleum., This molecule is a dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. It has a role as a polar aprotic solvent and a bacterial metabolite. It is a dialkyl ketone, a methyl ketone, a volatile organic compound and a butanone., This molecule is used as a solvent. Acute (short-term) inhalation exposure to methyl ethyl ketone in humans results in irritation to the eyes, nose, and throat. Limited information is available on the chronic (long-term) effects of methyl ethyl ketone in humans. Chronic inhalation studies in animals have reported slight neurological, liver, kidney, and respiratory effects. No information is available on the developmental, reproductive, or carcinogenic effects of methyl ethyl ketone in humans. Developmental effects, including decreased fetal weight and fetal malformations, have been reported in mice and rats exposed to methyl ethyl ketone via inhalation and ingestion. EPA has classified methyl ethyl ketone as a Group D, not classifiable as to human carcinogenicity., This molecule is a natural product found in Aloe africana, Psidium guajava, and other organisms with data available., This molecule occurs as a natural product. It is made by some trees and found in some fruits and vegetables in small amounts. It is also released to the air from car and truck exhausts. The known health effects to people from exposure to butanone are irritation of the nose, throat, skin, and eyes. (wikipedia).",CHEMBL15849,,5783.0
+Fc1c[nH]c(=O)[nH]c1=O ,Fc1c[nH]c(=O)[nH]c1=O ,5-fluorouracil,-0.792,1,130.078,2,1,0,65.72,-1.077,GHASVSINZRGABV-UHFFFAOYSA-N,3385.0,"This molecule is a white to nearly white crystalline powder; practically odorless. Used as an anti neoplastic drug, chemosterilant for insects. (EPA, 1998), This molecule is a pyrimidine analogue used as an antineoplastic agent to treat multiple solid tumors including colon, rectal, breast, gastric, pancreatic, ovarian, bladder and liver cancer. Fluorouracil is associated with a low rate of transient serum aminotransferase elevations during therapy and has been implicated in rare cases of clinically apparent acute liver injury., This molecule is a nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has a role as a xenobiotic, an environmental contaminant, a radiosensitizing agent, an antineoplastic agent, an immunosuppressive agent and an antimetabolite. It is a nucleobase analogue and an organofluorine compound. It is functionally related to a uracil., This molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid., This molecule is a Nucleoside Metabolic Inhibitor. The mechanism of action of fluorouracil is as a Nucleic Acid Synthesis Inhibitor., This molecule is an antimetabolite fluoropyrimidine analog of the nucleoside pyrimidine with antineoplastic activity. This molecule and its metabolites possess a number of different mechanisms of action. In vivo, fluoruracil is converted to the active metabolite 5-fluoroxyuridine monophosphate (F-UMP); replacing uracil, F-UMP incorporates into RNA and inhibits RNA processing, thereby inhibiting cell growth. Another active metabolite, 5-5-fluoro-2'-deoxyuridine-5'-O-monophosphate (F-dUMP), inhibits thymidylate synthase, resulting in the depletion of thymidine triphosphate (TTP), one of the four nucleotide triphosphates used in the in vivo synthesis of DNA. Other fluorouracil metabolites incorporate into both RNA and DNA; incorporation into RNA results in major effects on both RNA processing and functions., This molecule is a natural product found in Alpinia blepharocalyx, Alpinia roxburghii, and other organisms with data available., This molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid.",CHEMBL185,,
+Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,tubercidin,-0.892,1,266.257,4,3,2,126.65,-1.95,HDZZVAMISRMYHH-UHFFFAOYSA-N,5604.0,"CID is 5604,compound_name is 7-Deazadenosine,cid_paras is 5604,Molecular_Weight is 266.25,XLogP3 is -1.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 266.10150494,Monoisotopic_Mass is 266.10150494,Topological_Polar_Surface_Area is 127,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 334.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O,
+[O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],Oc1cccc(O)c1,"1,3-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,0.81,GHMLBKRAJCXXBS-UHFFFAOYSA-N,5054.0,"This molecule is a very white crystalline solid that becomes pink on exposure to light if not completely pure. Burns although ignition is difficult. Density approximately 1.28 g / cm3. Irritating to skin and eyes. Toxic by skin absorption. Used to make plastics and pharmaceuticals., This molecule is a benzenediol that is benzene dihydroxylated at positions 1 and 3. It has a role as an erythropoietin inhibitor and a sensitiser. It is a benzenediol, a member of resorcinols and a phenolic donor., This molecule is a 1,3-isomer (or meta-isomer) of benzenediol with the formula C6H4(OH)2. It is used as an antiseptic and disinfectant in topical pharmaceutical products in the treatment of skin disorders and infections such as acne, seborrheic dermatitis, eczema, psoriasis, corns, calluses, and warts. It exerts a keratolytic activity. This molecule works by helping to remove hard, scaly, or roughened skin.  Although it is primarily indicated for use as a topical application, resorcinol also possesses a well-documented anti-thyroidal activity that is generally not relied upon for any kind of formal therapeutic indication., This molecule is a natural product found in Xanthium orientale, Anacardium occidentale, and other organisms with data available., This molecule is found in alcoholic beverages. This molecule is present in roasted barley, cane molasses, coffee, beer and wine. This molecule is a flavouring ingredientThis molecule belongs to the family of Resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydrocyl groups at positions 1 and 3.",CHEMBL24147,,
+[C][C][C][C][C][C][O],CCCCCCO,1-Hexanol,-1.3969999999999998,1,102.177,1,0,4,20.23,-1.24,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,8103.0,"This molecule appears as a clear colorless liquid mixture of isomeric six-carbon alcohols with similar chemical properties. Vapors are heavier than air. Used to make pharmaceuticals and as a solvent., This molecule appears as a clear colorless liquid. Flash point 149 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a primary alcohol that is hexane substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a primary alcohol and a hexanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Vitis rotundifolia, and other organisms with data available., This molecule is an organic alcohol with a six carbon chain and a condensed structural formula of CH3(CH2)5OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol exist, 2-hexanol and 3-hexanol, both of which differ by the location of the hydroxyl group. Many isomeric alcohols have the formula C6H13OH. 1-hexanol is believed to be a component of the odour of freshly mown grass. It is used in the perfume industry.",CHEMBL14085,,
+[C][C][C][C][C][Cl],CCCCCCl,1-Chloropentane,-2.294,1,106.596,0,0,3,0.0,-2.73,SQCZQTSHSZLZIQ-UHFFFAOYSA-N,10977.0,This molecule appears as a clear colorless to light-brown liquid with an aromatic odor. Flash point may vary from 35 to 54 °F. Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air. Vapors may be narcotic in high concentrations.,CHEMBL348039,,
+[C][=C][C][=C],C=CC=C,"1,3-Butadiene",-1.376,1,54.09199999999999,0,0,1,0.0,-1.87,KAKZBPTYRLMSJV-UHFFFAOYSA-N,7845.0,"This molecule is a chemical made from the processing of petroleum. It is the 36th highest volume chemical produced in the United States. It is a colorless gas with a mild gasoline-like odor. About 75% of the manufactured 1,3-butadiene is used to make synthetic rubber. Synthetic rubber is widely used for tires on cars and trucks. This molecule is also used to make plastics including acrylics. Small amounts are found in gasoline.",CHEMBL537970,,
+[C][C][C][O][C][=Branch1][C][=O][C],CCCOC(=O)C,Propyl acetate,-1.125,1,102.13299999999998,0,0,2,26.3,-0.72,YKYONYBAUNKHLG-UHFFFAOYSA-N,7997.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Flash point 58 °F. Less dense than water, Vapors are heavier than air., This molecule is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It is functionally related to a propan-1-ol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Zingiber mioga, Saussurea involucrata, and other organisms with data available.",CHEMBL44857,,
+Oc2ccc1CCCCc1c2 ,Oc2ccc1CCCCc1c2 ,"5,6,7,8-tetrahydro-2-naphthol",-3.0860000000000003,1,148.205,1,2,0,20.23,-1.99,UMKXSOXZAXIOPJ-UHFFFAOYSA-N,14305.0,"This molecule is a member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group.",,Oc1ccc2c(c1)CCCC2,
+NC(=O)CCl ,NC(=O)CCl ,chloroacetamide,-0.106,1,93.513,1,0,1,43.09,-0.02,VXIVSQZSERGHQP-UHFFFAOYSA-N,6580.0,This molecule is a chlorinated sulfhydryl alkylating reagent that forms covalent bonds with the thiol group of cysteines so the protein or peptide no longer forms disulfide bonds.,CHEMBL346368,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][I][C][=C][Ring1][Branch2][Cl],COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,Iodofenphos,-6.148,1,413.0,0,1,4,27.69,-6.62,LFVLUOAHQIVABZ-UHFFFAOYSA-N,28935.0,This molecule is an organic thiophosphate.,CHEMBL2106359,,
+[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1ccc(Cl)cc1,4-Chlorotoluene,-3.297,1,126.586,0,1,0,0.0,-3.08,NPDACUSDTOMAMK-UHFFFAOYSA-N,7810.0,This molecule is a member of monochlorobenzenes.,CHEMBL1797268,,
+[C][S][C][=N][N][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C][Branch1][C][C][Branch1][C][C][C],CSc1nnc(c(=O)n1N)C(C)(C)C,Metribuzin,-2.324,1,214.294,1,1,1,73.8,-2.253,FOXFZRUHNHCZPX-UHFFFAOYSA-N,30479.0,"This molecule is a colorless crystalline solid. Used as an herbicide. (NIOSH, 2022)",CHEMBL1902519,,
+[C][C][=C][C][=C][Branch2][Ring1][=C][O][P][=Branch1][C][=O][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch2],Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,Tricresyl phosphate,-6.39,1,368.3690000000001,0,3,6,44.760000000000005,-6.01,FSNFYCPCXFQJSI-UHFFFAOYSA-N,,,,Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc2ccccc2C)cc1,
+[C][C][C][C][C][C][=O],CCCCCC=O,Caproaldehyde,-1.457,1,100.161,0,0,4,17.07,-1.3,JARKCYVAAOWBJS-UHFFFAOYSA-N,6184.0,"This molecule appears as a clear colorless liquid with a pungent odor. Flash point 90 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a hydride of a hexane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Chaenomeles speciosa, and other organisms with data available., This molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. This molecule is an alkyl aldehyde found in human biofluids. Human milk samples collected from women contains hexanal. Among mediators of oxidative stress, highly reactive secondary aldehydic lipid peroxidation products can initiate the processes of spontaneous mutagenesis and carcinogenesis and can also act as a growth-regulating factors and signaling molecules. In specimens obtained from adult patients with brain astrocytomas, lower levels of n-hexanal are associated with poorer patient prognosis. This molecule is a volatile compound that has been associated with the development of undesirable flavours. The content of hexanal, which is a major breakdown product of linoleic acid (LA, n - 6 PUFA) oxidation, has been used to follow the course of lipid oxidation and off-flavour development in foods, and have been proposed as one potential marker of milk quality. A cardboard-like off-flavour is frequently associated with dehydrated milk products. This effect is highly correlated with the headspace concentration of hexanal. (A7871, A7872).",CHEMBL280331,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCCOC(=O)c1ccc(N)cc1,Butamben,-3.039,1,193.246,1,1,4,52.32,-3.082,IUWVALYLNVXWKX-UHFFFAOYSA-N,2482.0,"This molecule is a yellow powder. Insoluble in water. (NTP, 1992)",CHEMBL127516,,
+O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,RTI 3,-3.049,1,255.277,1,3,0,68.45,-3.043,MUKSMBAVCDPKRC-UHFFFAOYSA-N,,,CHEMBL56383,,
+[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][\C][O],CC(C)=CCC/C(C)=C\CO,Nerol,-2.603,1,154.253,1,0,4,20.23,-2.46,GLZPCOQZEFWAFX-YFHOEESVSA-N,643820.0,"This molecule is the (2Z)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass. It has a role as a volatile oil component, a plant metabolite and a fragrance.",CHEMBL452683,,168116.0
+Clc1ccc(cc1)c2ccccc2Cl ,Clc1ccc(cc1)c2ccccc2Cl ,"2,4'-PCB",-5.142,1,223.102,0,2,1,0.0,-5.28,UFNIBRDIUNVOMX-UHFFFAOYSA-N,36982.0,This molecule is a dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group. It is a dichlorobiphenyl and a member of monochlorobenzenes.,CHEMBL195890,,118759.0
+[O][=C][N][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Octanoyloxymethylphenytoin,-4.84,1,408.498,1,3,10,75.71,-6.523,IDZYLIZKJFAXAS-UHFFFAOYSA-N,,,,CCCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,
+CCN(=O)=O,CCN(=O)=O,Nitroethane,-0.462,1,75.067,0,0,1,43.14,-0.22,MCSAJNNLRCFZED-UHFFFAOYSA-N,6587.0,"This molecule appears as a colorless oily liquid with a pleasant odor. Flash point of 82 °F. Decomposes above 350 °F. Density 1.052 g / cm3. Vapors much heavier than air. and insoluble in water. Vapors may irritate skin, eyes and mucous membranes. Produces toxic oxides of nitrogen during combustion. Used as a propellant and as a solvent.",CHEMBL15625,,
+CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,Ethalfluralin,-5.063,1,333.266,0,1,6,89.51999999999998,-6.124,PTFJIKYUEPWBMS-UHFFFAOYSA-N,41381.0,This molecule is a C-nitro compound.,CHEMBL1256703,,
+[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],Clc1ccc(Cl)c(Cl)c1Cl,"1,2,3,4-Tetrachlorobenzene",-4.546,1,215.894,0,1,0,0.0,-4.57,GBDZXPJXOMHESU-UHFFFAOYSA-N,12463.0,"This molecule appears as white to off-white crystals. (NTP, 1992)",CHEMBL46422,,
+CCCC(C)(COC(N)=O)COC(N)=O ,CCCC(C)(COC(N)=O)COC(N)=O ,Meprobamate,-1.376,1,218.253,2,0,6,104.64,-1.807,NPPQSCRMBWNHMW-UHFFFAOYSA-N,4064.0,"This molecule appears as odorless white crystalline powder. Bitter taste. Solutions in water are neutral or slightly acidic. (NTP, 1992)",CHEMBL979,,
+CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,pregnenolone,-4.342,1,316.48500000000007,1,4,1,37.3,-4.65,ORNBQBCIOKFOEO-UHFFFAOYSA-N,1027.0,This molecule is a natural product found in Sarcophyton crassocaule and Zanthoxylum monophyllum with data available.,,CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,
+[C][I],CI,Iodomethane,-1.646,1,141.939,0,0,0,0.0,-1.0,INQOMBQAUSQDDS-UHFFFAOYSA-N,6328.0,"This molecule appears as a colorless liquid that turns brown on exposure to light. Denser than water. Contact may irritate skin, eyes and mucous membranes. Very toxic by ingestion, inhalation and skin absorption.",CHEMBL115849,,
+CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 ,CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 ,cycloheximide,-1.5319999999999998,1,281.35200000000003,2,2,3,83.47,-1.13,YPHMISFOHDHNIV-UHFFFAOYSA-N,2900.0,This molecule is a member of piperidones.,CHEMBL225699,,
+[O][=C][N][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][S][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Heptanoyloxymethylphenytoin,-4.496,1,394.471,1,3,9,75.71,-6.301,FFGKFDRZZAJYCH-UHFFFAOYSA-N,,,,CCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,
+CC1=CC(=O)CC(C)(C)C1 ,CC1=CC(=O)CC(C)(C)C1 ,isophorone,-2.015,1,138.20999999999998,0,1,0,17.07,-1.06,HJOVHMDZYOCNQW-UHFFFAOYSA-N,6544.0,"This molecule is a clear liquid that smells like peppermint. It can be dissolved in water and evaporates somewhat faster than water. It is an industrial chemical used as a solvent in some printing inks, paints, lacquers, and adhesives. It is also used as an intermediate in the production of certain chemicals. Although isophorone is an industrial chemical, it also occurs naturally in cranberries.",CHEMBL1882894,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][Branch1][C][C][C][C],O=C1NC(=O)NC(=O)C1(CC)C(C)CC,Butabarbital,-1.958,1,212.249,2,1,3,75.27000000000001,-2.39,ZRIHAIZYIMGOAB-UHFFFAOYSA-N,2479.0,This molecule is a member of barbiturates.,CHEMBL449,,
+[C][C][C][C][C][=Branch1][C][=O][C][C][C][C],CCCCC(=O)CCCC,5-Nonanone,-2.329,1,142.242,0,0,6,17.07,-2.58,WSGCRAOTEDLMFQ-UHFFFAOYSA-N,10405.0,"This molecule is a colorless to light yellow liquid. Floats on water. Freezing point is 21 °F. (USCG, 1999)",,CCCCC(=O)CCCC,
+CCC1(CCC(=O)NC1=O)c2ccccc2 ,CCC1(CCC(=O)NC1=O)c2ccccc2 ,Glutethimide,-2.591,1,217.268,1,2,2,46.17,-2.337,JMBQKKAJIKAWKF-UHFFFAOYSA-N,3487.0,This molecule is a member of piperidines.,CHEMBL1102,,
+[C][C][C][Branch1][C][C][C][C],CCC(C)CC,3-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.68,PFEOZHBOMNWTJB-UHFFFAOYSA-N,7282.0,"This molecule is an alkane that is pentane which is substituted by a methyl group at position 3. It is used as a solvent in organic synthesis, as a lubricant and as a raw material for producing carbon black. It has a role as a human metabolite, an allelochemical and a non-polar solvent. It is an alkane and a volatile organic compound., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL357767,,
+[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,Etofenprox,-6.896,1,376.496,0,3,9,27.69,-8.6,YREQHYQNNWYQCJ-UHFFFAOYSA-N,71245.0,This molecule is an aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It has a role as a pyrethroid ether insecticide. It is functionally related to a 2-(4-ethoxyphenyl)-2-methylpropan-1-ol.,CHEMBL2105573,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],Cc1ccccc1n3c(C)nc2ccccc2c3=O,Methaqualone,-3.881,1,250.301,0,3,1,34.89,-2.925,JEYCTXHKTXCGPB-UHFFFAOYSA-N,6292.0,"This molecule is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2 and 3 by methyl and o-tolyl groups respectively. A depressant that increases the activity of the GABA receptors in the brain and nervous system, it is used as a sedative and hypnotic medication. It became popular as a recreational drug and club drug in the late 1960s and 1970s. It has a role as a GABA agonist and a sedative., This molecule is a sedative-hypnotic drug that is similar in effect to barbiturates, a general central nervous system depressant. The sedative-hypnotic activity was first noted by Indian researchers in the 1950s and in 1962 methaqualone itself was patented in the US by Wallace and Tiernan. Its use peaked in the early 1970s as a hypnotic, sedative, and muscle relaxant commonly used for insomnia. It has also been used illegally as a recreational drug, commonly known as Quaaludes, Sopors, Ludes or Mandrax (particularly in the 1970s in North America) depending on the manufacturer. Since at least 2001, it has been widely used in South Africa, where it is commonly referred to as ""smarties"" or ""geluk-tablette"" (meaning happy tablets). Clandestinely produced methaqualone is still seized by government agencies and police forces around the world., This molecule is a sedative, hypnotic agent that was used for insomnia, but was taken off of the market, in the U.S., in 1983 due to its high risk of abuse.(NCI)",CHEMBL282052,,
+[Cl][C][C][#N],ClCC#N,Chloroacetonitrile,-0.4479999999999999,1,75.498,0,0,0,23.79,-0.092,RENMDAKOXSCIGH-UHFFFAOYSA-N,7856.0,"This molecule appears as a colorless liquid with a pungent odor. Flash point 118 °F. Insoluble in water and denser than water. Hence, sinks in water. Very toxic by ingestion, inhalation and skin absorption. A lachrymator. Used to make other chemicals and as a fumigant.",CHEMBL3187297,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring1][C][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,Trichloronate,-5.225,1,333.60400000000004,0,1,5,18.46,-5.752000000000001,ANIAQSUBRGXWLS-UHFFFAOYSA-N,9477.0,"This molecule appears as amber liquid. Used as a non-systemic insecticide. Not sold in the U.S or Canada. Not registered as a pesticide in the U.S. (EPA, 1998)",CHEMBL1875361,,
+CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,Ethisterone,-3.858,1,312.45300000000003,1,4,0,37.3,-5.66,CHNXZKVNWQUJIB-UHFFFAOYSA-N,,,,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,
+[C][=C][C][=N][N][=C][Ring1][=Branch1],c1ccnnc1,Pyridazine,-0.619,2,80.08999999999999,0,1,0,25.78,1.1,PBMFSQRYOILNGV-UHFFFAOYSA-N,9259.0,This molecule is a member of pyridazines and a diazine.,CHEMBL15719,,
+[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2],Clc1cc(Cl)c(Cl)c(Cl)c1,"1,2,3,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-4.63,QZYNWJQFTJXIRN-UHFFFAOYSA-N,12468.0,"This molecule appears as white crystals or off-white solid. (NTP, 1992)",CHEMBL44011,,
+[C][C][Branch1][C][O][C][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][C][C][C][O][C][C][Branch1][C][C][C][C][Ring1][#Branch1][O][C][Ring1][N][C][C][Ring1][S][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=C],C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,Diosgenin,-5.681,1,414.63000000000017,1,6,0,38.69,-7.32,CPMZWWWXIWHTMU-UHFFFAOYSA-N,,,,CC1COC2CC3(C)C(CC4C5C=C6CC(O)CCC6(C)CC5CCC43C)OC2C1,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][O],Nc1ccccc1O,o-Aminophenol,-1.465,1,109.128,2,1,0,46.25,-0.72,CDAWCLOXVUBKRW-UHFFFAOYSA-N,5801.0,"This molecule appears as off-white crystals or beige powder. (NTP, 1992), This molecule is the aminophenol which has the single amino substituent located ortho to the phenolic -OH group. It has a role as a bacterial metabolite., This molecule is a natural product found in Euglena gracilis with data available., This molecule is an amphoteric molecule and a reducing agent. It is a useful reagent for the synthesis of dyes and heterocyclic compounds. As it is used synthesis of dyes, it can often be found in cosmetic products such as hair dyes. (L1882)",CHEMBL28319,,
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCCCCC(=O)OCC,Ethyl nonanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-3.8,BYEVBITUADOIGY-UHFFFAOYSA-N,31251.0,This molecule is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It is functionally related to a nonanoic acid.,CHEMBL3187336,,
+COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C ,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C ,metalaxyl,-2.87,1,279.336,0,1,5,55.84,-1.601,ZQEIXNIJLIKNTD-UHFFFAOYSA-N,42586.0,"This molecule is an alanine derivative that is methyl alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group. It is an alanine derivative, an aromatic amide, a carboxamide, an ether and a methyl ester., This molecule is a natural product found in Ganoderma lucidum with data available., This molecule is a systemic agricultural fungicide belonging to the family of Depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually I-amino and I-hydroxy acids), commonly but not necessarily regularly alternating.",CHEMBL105809,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C],CNC(=O)Oc1ccccc1OC(C)C,Propoxur,-2.4090000000000003,1,209.245,1,1,3,47.56,-2.05,ISRUGXGCCGIOQO-UHFFFAOYSA-N,4944.0,"This molecule is a white to tan crystalline powder with a faint, characteristic odor. Used as an insecticide. (NIOSH, 2022)",CHEMBL446060,,167893.0
+[C][C][C][Branch1][C][C][Cl],CCC(C)Cl,2-Chlorobutane,-1.94,1,92.569,0,0,1,0.0,-1.96,BSPCSKHALVHRSR-UHFFFAOYSA-N,6563.0,This molecule is a chloroalkane that is butane which carries a chloro group at position 2. It derives from a hydride of a butane.,CHEMBL346529,,
+[O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Oc1ccc2ccccc2c1,2-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.28,JWAZRIHNYRIHIV-UHFFFAOYSA-N,8663.0,"This molecule is a naphthol carrying a hydroxy group at position 2. It has a role as an antinematodal drug, a genotoxin, a human xenobiotic metabolite, a mouse metabolite, a human urinary metabolite and a radical scavenger.",CHEMBL14126,,
+[C][C][Branch1][C][C][O][C][=C][C][=Branch1][#Branch2][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][N][=C][Branch1][=Branch1][O][C][Ring1][Branch1][=O][C][Branch1][C][C][Branch1][C][C][C],CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,Oxadiazon,-5.265,1,345.22600000000017,0,2,3,57.26,-5.696000000000001,CHNUNORXWHYHNE-UHFFFAOYSA-N,29732.0,This molecule is a crystalline solid. Used as an herbicide.,CHEMBL1080648,,214480.0
+[C][C][C][C][C][#C],CCCCC#C,1-Hexyne ,-1.801,1,82.14599999999999,0,0,2,0.0,-2.36,CGHIBGNXEGJPQZ-UHFFFAOYSA-N,12732.0,"This molecule is a terminal acetylenic compound that is hexane carrying a triple bond at position 1. It is a terminal acetylenic compound, an alkyne and a volatile organic compound.",,C#CCCCC,
+[C][C][C][C][C][C][C][C][#C],CCCCCCCC#C,1-Nonyne ,-2.864,1,124.227,0,0,5,0.0,-4.24,OSSQSXOTMIGBCF-UHFFFAOYSA-N,18937.0,"CID is 18937,compound_name is 1-Nonyne,cid_paras is 18937,Molecular_Weight is 124.22,XLogP3 is 4.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 5,Exact_Mass is 124.12520051,Monoisotopic_Mass is 124.12520051,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 83.5,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquidwithanodorlikepetrol;[AlfaAesarMSDS]",,C#CCCCCCCC,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Cc1ccccc1Cl,2-Chlorotoluene,-3.297,1,126.586,0,1,0,0.0,-3.52,IBSQPLPBRSHTTG-UHFFFAOYSA-N,7238.0,"This molecule is a colorless liquid with an aromatic odor. Denser than water and poorly soluble in water. Hence sinks in water. (USCG, 1999)",CHEMBL1797265,,
+[C][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(C)OC(C)C,Diisopropyl ether ,-1.281,1,102.177,0,0,2,9.23,-1.1,ZAFNJMIOTHYJRJ-UHFFFAOYSA-N,7914.0,This molecule appears as a clear colorless liquid with an ethereal odor. Flash point -18 °F. Less dense than water. Vapors heavier than air.,CHEMBL3185565,,
+[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,Dapsone,-2.464,1,248.307,2,2,2,86.18,-3.094,MQJKPEGWNLWLTK-UHFFFAOYSA-N,2955.0,"This molecule appears as odorless white or creamy white crystalline powder. Slightly bitter taste. (NTP, 1992)",CHEMBL1043,,
+[C][N][N],CNN,Methyl hydrazine,0.5429999999999999,1,46.073,2,0,0,38.05,1.34,HDZGCSFEDULWCS-UHFFFAOYSA-N,6061.0,"This molecule appears as a colorless liquid with an ammonia-like odor. Flash point below 75 °F. Spontaneous ignition may occur in contact with oxidizing materials. Very toxic by inhalation and by skin absorption. Produces toxic oxides of nitrogen during combustion.   Rate of onset: Immediate  Persistence: Hours - days  Odor threshold: 1-10 ppm  Source/use/other hazard: Solvent, rocket fuel; flammable; irritating to skin/eyes.",CHEMBL160520,,95964.0
+[C][C][#C],CC#C,Propyne,-0.672,1,40.065000000000005,0,0,0,0.0,-0.41,MWWATHDPGQKSAR-UHFFFAOYSA-N,6335.0,"This molecule appears as a colorless liquefied gas with a sweet odor. mp: -104 °C, bp: -23.1 °C. Insoluble in water, soluble in ethanol, chloroform and benzene. Moderately toxic by inhalation. Used as a specialty fuel. Denser than air. Vapors may ignite at distant sources of ignition and flash back., This molecule is an alkyne, a terminal acetylenic compound and a gas molecular entity.",CHEMBL116902,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][N][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,Phoxim,-4.557,1,298.304,0,1,7,63.84,-4.862,ATROHALUCMTWTB-UHFFFAOYSA-N,26927.0,"This molecule is a synthetic organophosphate acetylcholinesterase inhibitor that is used as a pesticide. It is characterized as a yellow liquid, and exposure occurs by inhalation, ingestion, or contact.",,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,
+[C][C][N][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=Branch1][N][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C],CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C,Propetamphos,-2.826,1,281.314,1,0,7,56.790000000000006,-3.408,BZNDWPRGXNILMS-UHFFFAOYSA-N,5372405.0,This molecule is a yellow oily liquid. Non corrosive. Used as an insecticide.,,CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C,
+[C][=C][C][=O],C=CC=O,Acrolein,-0.184,1,56.064,0,0,1,17.07,0.57,HGINCPLSRVDWNT-UHFFFAOYSA-N,7847.0,"This molecule is a colorless or yellow liquid with a disagreeable odor. It dissolves in water very easily and quickly changes to a vapor when heated. It also burns easily. Small amounts of acrolein can be formed and can enter the air when trees, tobacco, other plants, gasoline, and oil are burned. This molecule is used as a pesticide to control algae, weeds, bacteria, and mollusks. It is also used to make other chemicals.",CHEMBL721,,12179.0
+O=c1[nH]cnc2nc[nH]c12 ,O=c1[nH]cnc2nc[nH]c12 ,Hypoxanthine,-0.6559999999999999,1,136.114,2,2,0,74.43,-2.296,FDGQSTZJBFJUBT-UHFFFAOYSA-N,135398638.0,This molecule is a purine and a reaction intermediate in the metabolism of adenosine and in the formation of nucleic acids by the salvage pathway.,CHEMBL1427,,
+Oc2ccc1ncccc1c2 ,Oc2ccc1ncccc1c2 ,6-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.16,OVYWMEWYEJLIER-UHFFFAOYSA-N,11374.0,This molecule is a monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 6.,CHEMBL1908053,,
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1],Fc1ccccc1,Fluorobenzene,-2.514,1,96.10399999999998,0,1,0,0.0,-1.8,PYLWMHQQBFSUBP-UHFFFAOYSA-N,10008.0,"This molecule appears as a clear, colorless liquid with a characteristic aromatic odor. About the same density as water. Flash point 5 °F. Vapors heavier than air. May irritate the skin, eyes, and mucous membranes. Used as an insecticide, larvacide and as a reagent for plastic or resin polymers., This molecule is the simplest member of the class of monofluorobenzenes that is benzene carrying a single fluoro substituent.",CHEMBL16070,,
+[C][C][C][Cl],CCCCl,1-Chloropropane,-1.585,1,78.542,0,0,1,0.0,-1.47,SNMVRZFUUCLYTO-UHFFFAOYSA-N,10899.0,This molecule appears as a clear colorless liquid. Boiling point 46.6 °C. Flash point below 0 °F. Less dense than water and slightly soluble in water. Vapors are heavier than air. Irritant and narcotic.,CHEMBL15697,,
+[C][C][O][C][=Branch1][C][=O][C],CCOC(=O)C,Ethyl acetate,-0.77,1,88.106,0,0,1,26.3,-0.04,XEKOWRVHYACXOJ-UHFFFAOYSA-N,8857.0,"This molecule appears as a clear colorless liquid with a fruity odor. Flash point 24 °F. Less dense than water. Vapors heavier than air., This molecule is the acetate ester formed between acetic acid and ethanol. It has a role as a polar aprotic solvent, an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor, a metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester, an ethyl ester and a volatile organic compound., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Cinnamomum sieboldii, and other organisms with data available.",CHEMBL14152,,
+[C][C][C][C][Branch1][C][C][Branch1][C][C][C],CCCC(C)(C)C,"2,2-Dimethylpentane",-2.938,1,100.20499999999998,0,0,1,0.0,-4.36,CXOWYJMDMMMMJO-UHFFFAOYSA-N,11542.0,"This molecule is a natural product found in Perilla frutescens with data available., This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)",,CCCC(C)(C)C,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][C],Cc1cc(C)c(C)c(C)c1C,Pentamethylbenzene,-3.993,1,148.249,0,1,0,0.0,-4.0,BEZDDPMMPIDMGJ-UHFFFAOYSA-N,12784.0,These molecules is a methylbenzene that is benzene in which five of the hydrogens are replaced by methyl groups.,CHEMBL5316190,,
+CC12CCC(CC1)C(C)(C)O2 ,CC12CCC(CC1)C(C)(C)O2 ,eucalyptol,-2.579,1,154.253,0,3,0,9.23,-1.64,WEEGYLXZBRQIMU-UHFFFAOYSA-N,2758.0,"This molecule is a colorless liquid with a camphor-like odor. Spicy cooling taste. (NTP, 1992)",CHEMBL485259,,180200.0
+[C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C],CCCCOC(=O)CCCCCCCCC(=O)OCCCC,dibutyl sebacate,-4.726,1,314.46600000000007,0,0,15,52.60000000000001,-3.896,PYGXAGIECVVIOZ-UHFFFAOYSA-N,7986.0,This molecule is a fatty acid ester.,CHEMBL2106225,,
+Clc1ccc(cc1)c2ccc(Cl)cc2 ,Clc1ccc(cc1)c2ccc(Cl)cc2 ,"4,4'-PCB",-5.299,1,223.102,0,2,1,0.0,-6.56,YTBRNEUEFCNVHC-UHFFFAOYSA-N,16308.0,This molecule is a dichlorobiphenyl carrying chloro groups at positions 4 and 4' respectively. It is a dichlorobiphenyl and a member of monochlorobenzenes.,CHEMBL14295,,
+[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C],Cc1cccnc1C,"2,3-Dimethylpyridine",-2.067,1,107.156,0,1,0,12.89,0.38,HPYNZHMRTTWQTB-UHFFFAOYSA-N,11420.0,This molecule is a natural product found in Nicotiana tabacum with data available.,CHEMBL3303914,,
+[C][C][=Branch1][C][=C][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2],CC(=C)C1CC=C(C)C(=O)C1,Carvone,-2.042,1,150.22099999999998,0,1,1,17.07,-2.06,ULDHMXUKGWMISQ-UHFFFAOYSA-N,7439.0,"This molecule is a p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical anti-fungal agent.",CHEMBL15676,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,Carbophenthion,-5.827999999999999,1,342.875,0,1,8,18.46,-5.736000000000001,VEDTXTNSFWUXGQ-UHFFFAOYSA-N,13081.0,"This molecule appears as an off-white to amber liquid with a mild odor of rotten eggs. Used as an insecticide and acaricide, primarily for citrus crops and deciduous fruits and nuts. (EPA, 1998)",CHEMBL452866,,
+[C][O][C][=C][C][=Branch1][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][C][Branch2][Ring1][#Branch1][O][C][O][C][C][O][C][Branch1][C][C][O][C][Ring1][#Branch1][C][Branch1][C][O][C][Ring1][N][O][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][#C][Ring1][=Branch2],COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67,"Etoposide (148-167,25mg/ml)",-3.292,1,588.5620000000001,3,7,5,160.83,-3.571,VJJPUSNTGOMMGY-UHFFFAOYSA-N,3310.0,This molecule is a furonaphthodioxole.,CHEMBL3184888,,
+[C][=C][C][=C][C][=C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Ring1][P][=Ring1][=N][=C][Ring1][=Branch2][Ring1][=N],c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,Perylene,-6.007000000000001,2,252.316,0,5,0,0.0,-8.804,CSHWQDPOILHKBI-UHFFFAOYSA-N,9142.0,"These molecules is an ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings. It is an ortho- and peri-fused polycyclic arene and a member of perylenes.",CHEMBL4296691,,
+Cc1ccc(cc1N(=O)=O)N(=O)=O,Cc1ccc(cc1N(=O)=O)N(=O)=O,"2,4-Dinitrotoluene",-2.604,1,182.135,0,1,2,86.28,-2.82,RMBFBMJGBANMMK-UHFFFAOYSA-N,8461.0,"Heated yellow liquid. Solidifies if allowed to cool. Insoluble in water and more dense than water. Toxic by skin absorption, inhalation and ingestion. Easily absorbed through the skin. Produces toxic oxides of nitrogen during combustion. Used to make dyes and other chemicals.",CHEMBL259865,,
+c1c(Br)ccc2ccccc12 ,c1c(Br)ccc2ccccc12 ,2-bromonaphthalene,-4.434,1,207.07,0,2,0,0.0,-4.4,APSMUYYLXZULMS-UHFFFAOYSA-N,,,CHEMBL192643,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][=C][N][Branch1][C][C][C][=C][Ring1][O],CNC(=O)Oc1cccc(N=CN(C)C)c1,Formetanate,-1.846,1,221.26,1,1,3,53.93,-2.34,RMFNNCGOSPBBAD-UHFFFAOYSA-N,31099.0,"This molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It is functionally related to a methylcarbamic acid and a N'-(3-hydroxyphenyl)-N,N-dimethylformamidine.",CHEMBL3303111,,
+[C][O][C][=C][N][=C][N][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],COc2cnc1ncncc1n2,6-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.139,AWIJPALBOQNRBS-UHFFFAOYSA-N,23422066.0,"cid is 23422066,compound_name is 6-Methoxypteridine,cid_paras is 23422066,Molecular_Weight is 162.15,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 162.05416083,Monoisotopic_Mass is 162.05416083,Topological_Polar_Surface_Area is 60.8,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 154.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cnc2ncncc2n1,
+Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,nevirapine,-3.397,1,266.30400000000003,1,4,1,58.120000000000005,-3.19,NQDJXKOVJZTUJA-UHFFFAOYSA-N,4463.0,"This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection and the acquired immune deficiency syndrome (AIDS). This molecule is associated with a high rate of serum aminotransferase elevations during therapy and is a well established cause of acute, clinically apparent liver injury., This molecule is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes., A potent, non-nucleoside reverse transcriptase inhibitor (NNRTI) used in combination with nucleoside analogues for treatment of Human Immunodeficiency Virus Type 1 (HIV-1) infection and AIDS. Structurally, nevirapine belongs to the dipyridodiazepinone chemical class., This molecule is a Human Immunodeficiency Virus 1 Non-Nucleoside Analog Reverse Transcriptase Inhibitor. The mechanism of action of nevirapine is as a Non-Nucleoside Reverse Transcriptase Inhibitor, and Cytochrome P450 3A Inducer, and Cytochrome P450 2B6 Inducer., This molecule is a benzodiazepine non-nucleoside reverse transcriptase inhibitor. In combination with other antiretroviral drugs, nevirapine reduces HIV viral loads and increases CD4 counts, thereby retarding or preventing the damage to the immune system and reducing the risk of developing AIDS., This molecule is a prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of HIV infection in adults and children. This molecule comes in three different forms: immediate-release tablets, oral suspension (a liquid), and extended-release tablets. The immediate-release tablet and liquid forms of nevirapine are approved for use in adults and children. The extended-release tablets are approved for use in adults and in children 6 years of age and older who meet certain height and weight requirements. This molecule is always used in combination with other HIV medicines., This molecule is a natural product found in Stachybotrys chartarum with data available.",CHEMBL57,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][N][=C][Branch1][C][Cl][N][Branch1][Ring2][N][=Ring1][=Branch1][C][Branch1][C][C][C],CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,Isazofos,-3.76,1,313.747,0,1,7,58.4,-3.658,XRHGWAGWAHHFLF-UHFFFAOYSA-N,39223.0,This molecule is an organic thiophosphate.,CHEMBL1879142,,
+[C][C][=Branch1][C][=C][C][=C],CC(=C)C=C,"2-Methyl-1,3-Butadiene ",-1.714,1,68.11900000000001,0,0,1,0.0,-2.03,RRHGJUQNOFWUDK-UHFFFAOYSA-N,6557.0,"This molecule is a hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has a role as a plant metabolite. It is an alkadiene, a hemiterpene and a volatile organic compound.",CHEMBL1566132,,
+[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][O][Branch1][C][C][C][=C],CC(C)=CCCC(O)(C)C=C,linalool,-2.399,1,154.253,1,0,4,20.23,-1.99,CDOSHBSSFJOMGT-UHFFFAOYSA-N,6549.0,"This molecule is a monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum. It has a role as a plant metabolite, a volatile oil component, an antimicrobial agent and a fragrance. It is a tertiary alcohol and a monoterpenoid.",CHEMBL25306,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][=Branch2],COP(=S)(OC)Oc1ccc(SC)c(C)c1,Fenthion,-4.265,1,278.335,0,1,5,27.69,-4.57,PNVJTZOFSHSLTO-UHFFFAOYSA-N,3346.0,"This molecule is a yellow to tan oily liquid with a slight odor of garlic. (NTP, 1992)",CHEMBL1604375,,
+[O][C][C][C][C][C][C][Ring1][=Branch1],OC1CCCCC1,Cyclohexanol ,-1.261,1,100.161,1,1,0,20.23,-0.44,HPXRVTGHNJAIIH-UHFFFAOYSA-N,7966.0,"This molecule appears as a colorless liquid with a camphor-like odor. Soluble in most organic liquids. Flash point 154 °F. May be toxic by inhalation or skin exposure. Vapors are narcotic in high concentrations. Irritates skin, eyes and mucus membranes. Used in making soap, lacquers, and plastics., This molecule is an alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols. It has a role as a solvent. It is a secondary alcohol and a member of cyclohexanols., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Punica granatum, Mangifera indica, and Gossypium hirsutum with data available., Monohydroxy derivatives of cyclohexanes that contain the general formula R-C6H11O. They have a camphorlike odor and are used in making soaps, insecticides, germicides, dry cleaning, and plasticizers.",CHEMBL32010,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C][=C],O=C1NC(=O)NC(=O)C1(C)CC=C,5-Allyl-5-methylbarbital,-1.013,1,182.179,2,1,2,75.27000000000001,-1.16,WMSQREUDUHHDDC-UHFFFAOYSA-N,,,,C=CCC1(C)C(=O)NC(=O)NC1=O,
+[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,Epiandrosterone,-3.882,1,290.447,1,4,0,37.3,-4.16,QGXBDMJGAMFCBF-UHFFFAOYSA-N,225.0,This molecule is a natural product found in Arabidopsis thaliana with data available.,CHEMBL4744187,,
+OCC(O)C(O)C(O)C(O)CO ,OCC(O)C(O)C(O)C(O)CO ,mannitol,0.647,1,182.172,6,0,5,121.38,0.06,FBPFZTCFMRRESA-UHFFFAOYSA-N,453.0,This molecule is a hexitol.,,OCC(O)C(O)C(O)C(O)CO,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccc(cc1)c2ccccc2,4-Methylbiphenyl,-4.424,1,168.239,0,2,1,0.0,-4.62,ZZLCFHIKESPLTH-UHFFFAOYSA-N,12566.0,This molecule is a member of biphenyls.,CHEMBL3187976,,
+[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],CCNc1nc(Cl)nc(NC(C)C)n1,Atrazine,-3.069,1,215.688,2,1,4,62.73,-3.85,MXWJVTOOROXGIU-UHFFFAOYSA-N,2256.0,"This molecule is an herbicide that does not occur naturally. Pure atrazine is an odorless, white powder that is not very volatile, reactive, or flammable and that will dissolve in water. This molecule is used to kill weeds, primarily on farms, but has also been used on highway and railroad rights-of-way. The EPA now restricts how atrazine can be used and applied; only trained people are allowed to spray it.",CHEMBL15063,,
+[N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=S)Nc1ccccc1,Phenylthiourea,-1.7009999999999998,1,152.22199999999998,2,1,1,38.05,-1.77,FULZLIGZKMKICU-UHFFFAOYSA-N,676454.0,"Needle-like crystals. Used in the manufacture of rodenticides and in medical genetics. (EPA, 1998)",CHEMBL263376,,
+[C][C][C][C][=Branch1][C][=O][C][C][C],CCCC(=O)CCC,4-Heptanone,-1.62,1,114.188,0,0,4,17.07,-1.3,HCFAJYNVAYBARA-UHFFFAOYSA-N,31246.0,"This molecule appears as a colorless liquid with a pleasant odor. Insoluble in water and less dense than water. Flash point 120 °F. Toxic by inhalation. A skin irritant. Used to make flavorings and as a solvent., This molecule is a dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. It has a role as a biomarker, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It derives from a hydride of a heptane., This molecule is a natural product found in Aspalathus linearis, Mangifera indica, and other organisms with data available.",,CCCC(=O)CCC,
+[C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],CC(=O)C(C)(C)C,"3,3-Dimethyl-2-butanone",-1.25,1,100.161,0,0,0,17.07,-0.72,PJGSXYOJTGTZAV-UHFFFAOYSA-N,6416.0,"CID is 6416,compound_name is Pinacolone,cid_paras is 6416,Molecular_Weight is 100.16,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 100.088815002,Monoisotopic_Mass is 100.088815002,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 76.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlesstolightyellowliquid;[CHEMINFO],Color/Form is Colorlessliquid,Odor is Peppermintorcamphor-likeodor"",""Markup"":[{""Start"":14,""Length"":7,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/camphor"",""Type"":""PubChemInternalLink"",""Extra"":""CID-2537,Boiling_Point is 106.1°C,Melting_Point is -52.5°C,Flash_Point is 23°C,Solubility is Solubleinethanol,ether,acetone,carbontetrachloride"",""Markup"":[{""Start"":11,""Length"":7,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/ethanol"",""Type"":""PubChemInternalLink"",""Extra"":""CID-702"",Density is 0.7229at25°C/25°C",CHEMBL3183565,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Oc1ccc(Cl)cc1,4-Chlorophenol ,-2.761,1,128.558,1,1,0,20.23,-0.7,WXNZTHHGJRFXKQ-UHFFFAOYSA-N,4684.0,"This molecule appears as white crystals with a strong phenol odor. Slightly soluble to soluble in water, depending on the isomer, and denser than water. Noncombustible. Used as an intermediate in organic synthesis of dyes and drugs.",CHEMBL57053,,
+[O][=C][C][C][C][C][C][Ring1][=Branch1],O=C1CCCCC1,Cyclohexanone,-0.996,1,98.145,0,1,0,17.07,-0.6,JHIVVAPYMSGYDF-UHFFFAOYSA-N,7967.0,"This molecule appears as a colorless to pale yellow liquid with a pleasant odor. Less dense than water. Flash point 111 °F. Vapors heavier than air. Used to make nylon, as a chemical reaction medium, and as a solvent., This molecule is a cyclic ketone that consists of cyclohexane bearing a single oxo substituent. It has a role as a human xenobiotic metabolite., This molecule is a six-carbon cyclic molecule with a ketone functional group. It is a colorless, oily liquid with an acetone-like smell., This molecule is a natural product found in Ilex chinensis, Cichorium endivia, and other organisms with data available.",CHEMBL18850,,
+[C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],Cc1cccc(N)c1,m-Methylaniline,-1.954,1,107.156,1,1,0,26.02,-0.85,JJYPMNFTHPTTDI-UHFFFAOYSA-N,7934.0,"This molecule appears as a clear colorless liquid. Flash point below 200 °F. Vapors heavier than air. Toxic by inhalation, ingestion, and skin absorption in high concentrations or under prolonged exposures. Used in the manufacture of organic chemicals. Density about 8 lb / gal.",CHEMBL3182179,,
+[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][#N],ClC(Cl)(Cl)C#N,Trichloroacetonitrile,-2.019,1,144.388,0,0,0,23.79,-2.168,DRUIESSIVFYOMK-UHFFFAOYSA-N,11011.0,"This molecule is a clear pale yellow liquid. (NTP, 1992)",CHEMBL1330912,,
+[C][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=Ring1][P][Cl],CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,norflurazon,-4.029,1,303.67100000000005,1,2,2,46.92,-4.046,NVGOPFQZYCNLDU-UHFFFAOYSA-N,33775.0,"This molecule appears as colorless odorless crystals. Non corrosive. Used as an herbicide., This molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(trifluoromethyl)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of (trifluoromethyl)benzenes, an organochlorine compound and a secondary amino compound., This molecule is a pyridazinone herbicide used to control grass and broadleaf weeds. This molecule inhibits carotenoid synthesis, which causes chlorophyll depletion and inhibition of photosynthesis in plants. This molecule has low toxicity if individuals accidentally eat residues, and very low toxicity if it is inhaled or gets on skin.",CHEMBL1881194,,336747.0
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C],CCCCCCCCC(=O)C,2-Decanone,-2.617,1,156.269,0,0,7,17.07,-3.3,ZAJNGDIORYACQU-UHFFFAOYSA-N,12741.0,These molecules is a methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a decane.,CHEMBL47127,,
+[C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],CCN(CC)c1nc(Cl)nc(NC(C)C)n1,Ipazine,-3.497,1,243.742,1,1,5,53.940000000000005,-3.785,OWYWGLHRNBIFJP-UHFFFAOYSA-N,15950.0,"This molecule is a member of 1,3,5-triazines.",,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCOC(=O)c1ccc(N)cc1,Benzocaine,-2.383,1,165.19199999999998,1,1,2,52.32,-2.616,BLFLLBZGZJTVJG-UHFFFAOYSA-N,2337.0,"This molecule is a benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina. It has a role as a topical anaesthetic, an antipruritic drug, an allergen and a sensitiser. It is a benzoate ester and a substituted aniline.",CHEMBL278172,,
+[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Clc1ccc(Cl)c(Cl)c1,"1,2,4-Trichlorobenzene",-4.083,1,181.449,0,1,0,0.0,-3.59,PBKONEOXTCPAFI-UHFFFAOYSA-N,13.0,"This molecule appears as colorless liquid or white solid with a sharp chlorobenzene odor. Melting point 16.95 °C (62.5 °F). (USCG, 1999)",CHEMBL296348,,
+[C][C][=N][N][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,Triazolam,-3.948,1,343.2170000000001,0,4,1,43.07,-4.09,JOFWLTCLBGQGBO-UHFFFAOYSA-N,5556.0,"This molecule is an orally available benzodiazepine used predominantly for therapy of insomnia. As with most benzodiazepines, triazolam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from triazolam has been reported but is very rare.",CHEMBL646,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],Oc1ccccc1O,"1,2-Benzenediol",-1.635,1,110.11199999999998,2,1,0,40.46,0.62,YCIMNLLNPGFGHC-UHFFFAOYSA-N,289.0,"Solid; white; odorless. Sinks and mixes with water. (USCG, 1999), This molecule is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-)., Exposure to catechol may occur during its manufacture and use. Skin contact with catechol causes eczematous dermatitis in humans. In humans, absorption through the skin results in an illness resembling that induced by phenol, except convulsions are more pronounced. Large doses of catechol can cause depression of the central nervous system (CNS) and a prolonged rise of blood pressure in animals. Due to the lack of information regarding the duration of exposure in the above studies, it is not clear whether these health effects were observed following acute (short-term) or chronic (long-term) exposure. Tumors in the glandular stomach were observed in orally exposed rats. The International Agency for Research on Cancer (IARC) has classified catechol as a Group 2B, possible human carcinogen. EPA has not classified catechol with respect to potential carcinogenicity., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Populus tremula, Aloe ferox, and other organisms with data available., This molecule is a benzenediol, with formula C6H4(OH)2. It was first prepared in 1839 by H. Reinsch by distilling catechin (the juice of Mimosa catechu). This colourless compound occurs naturally, but about 20000 tons are manufactured each year, mainly as precursors to pesticides, flavors, and fragrances. Its sulfonic acid is often present in the urine of many mammals. Small amounts of catechol occur naturally in fruits and vegetables, along with the enzyme polyphenol oxidase. Upon mixing the enzyme with the substrate and exposure to oxygen (as when a potato or apple is cut), the colorless catechol oxidizes to reddish-brown benzoquinone derivatives. The enzyme is inactivated by adding an acid, such as lemon juice, or by refrigeration. Excluding oxygen also prevents the browning reaction. Catechol melts at 28 oC and boils at 250 oC. It is employed in medicine as an expectorant. The dimethyl ether or veratrol is also used in medicine. Many other pyrocatechin derivatives have been suggested for therapeutic application.",CHEMBL280998,,
+CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,Reverse Transcriptase inhibitor 1,-2.794,1,254.293,0,3,1,49.330000000000005,-2.62,SVFKQHLOBRUZGV-UHFFFAOYSA-N,,,CHEMBL37343,,
+[C][S][C],CSC,Dimethyl sulfide,-0.758,1,62.137,0,0,0,0.0,-0.45,QMMFVYPAHWMCMS-UHFFFAOYSA-N,1068.0,This molecule appears as a clear colorless to straw colored liquid with a disagreeable odor. Flash point less than 0 °F. Less dense than water and slightly soluble in water. Vapors are heavier than air.,CHEMBL15580,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],Cc1ccccc1Br,2-Bromotoluene,-3.667,1,171.03699999999998,0,1,0,0.0,-2.23,QSSXJPIWXQTSIX-UHFFFAOYSA-N,7236.0,"This molecule is a clear colorless to pale beige liquid. (NTP, 1992)",CHEMBL1339978,,
+[C][C][O][C][=Branch1][C][=O][N],CCOC(=O)N,O-Ethyl carbamate,-0.218,1,89.09400000000001,1,0,1,52.32,0.85,JOYRKODLDBILNP-UHFFFAOYSA-N,5641.0,"This molecule appears as odorless colorless crystals or white powder. Sublimes readily at 217 °F and 54 mmHg. Cooling saline taste., This molecule is a carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. It has a role as a fungal metabolite and a mutagen., This molecule was determined to be carcinogenic and was removed from the Canadian, US, and UK markets in 1963., This molecule is used as an intermediate in the synthesis of a number of chemicals. Acute (short-term) exposure of humans to high levels of ethyl carbamate may result in injury to the kidneys and liver and induce vomiting, coma, or hemorrhages. No information is available on the chronic (long-term), reproductive, or developmental effects of ethyl carbamate in humans. An increased incidence of lung tumors has been observed in rodents exposed to ethyl carbamate by oral or inhalation exposure. The International Agency for Research on Cancer (IARC) has classifed ethyl carbamate as a Group 2B, possibly carcinogenic to humans., This molecule is a colorless and odorless, crystalline compound that emits toxic fumes of nitrogen oxides when heated to decomposition. Urethan is mainly used in the production of amino resins, but is also used in the manufacture of pesticides, fumigants, cosmetics and pharmaceuticals. Exposure to urethan can affect the central nervous system, liver and can cause bone marrow suppression. Urethan is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is a natural product found in Trypanosoma brucei with data available., This molecule is an ester of carbamic acid.  It is not a component of polyurethanes.  Urethane can be produced by the reaction of ammonia with ethyl chloroformate or by heating urea nitrate and ethyl alcohol. It was first prepared in the mid 1800’s. Ethyl carbamate was used as an antineoplastic agent in the treatment of multiple myeloma before it was found in 1943 to be toxic, carcinogenic and largely ineffective. Japanese usage in medical injections continued and from 1950 to 1975. Ethyl carbamate has now been withdrawn from pharmaceutical use. However, small quantities of ethyl carbamate are also used in laboratories as an anesthetic for animals. Studies have shown that most, if not all, yeast-fermented alcoholic beverages contain traces of ethyl carbamate (15 ppb to 12 ppm). Other foods and beverages prepared by means of fermentation also contain ethyl carbamate. For example, bread has been found to contain 2 ppb while as much as 20 ppb has been found in some samples of soy sauce.  “Natural” ethyl carbamate is formed during distillation from natural precursors such as cyanide, urea, citrulline and other N-carbamoyl compounds.",CHEMBL462547,,
+CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O ,CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O ,megestrol acetate,-4.417,1,384.5160000000002,0,4,2,60.440000000000005,-5.35,RQZAXGRLVPAYTJ-UHFFFAOYSA-N,,,CHEMBL3185830,,
+[C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C],CC(C)C(O)C(C)C,"2,4-Dimethyl-3-pentanol",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-1.22,BAYAKMPRFGNNFW-UHFFFAOYSA-N,11752.0,"CID is 11752,compound_name is 2,4-Dimethyl-3-pentanol,cid_paras is 11752,Molecular_Weight is 116.2,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 116.12011513,Monoisotopic_Mass is 116.12011513,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 49.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;[AlfaAesarMSDS]",CHEMBL2260956,,
+[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2ccccc2c1,Napthalene,-3.468,2,128.17399999999995,0,2,0,0.0,-3.6,UFWIBTONFRDIAS-UHFFFAOYSA-N,931.0,"This molecule is a white solid that evaporates easily. Fuels such as petroleum and coal contain naphthalene. It is also called white tar, and tar camphor, and has been used in mothballs and moth flakes. Burning tobacco or wood produces naphthalene. It has a strong, but not unpleasant smell. The major commercial use of naphthalene is in the manufacture of polyvinyl chloride (PVC) plastics. Its major consumer use is in moth repellents and toilet deodorant blocks. 1-Methylnaphthalene and 2-methylnaphthalene are naphthalene-related compounds. 1-Methylnaphthalene is a clear liquid and 2-methylnaphthalene is a solid; both can be smelled in air and in water at very low concentrations. 1-Methylnaphthalene and 2-methylnaphthalene are used to make other chemicals such as dyes and resins. 2-Methylnaphthalene is also used to make vitamin K.",CHEMBL16293,,
+[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCNc1ccccc1,N-Ethylaniline,-2.389,1,121.18299999999996,1,1,2,12.03,-1.7,OJGMBLNIHDZDGS-UHFFFAOYSA-N,7670.0,"This molecule appears as a dark liquid with an aromatic odor. Insoluble in water. Density 0.963 g / cm3. Toxic by skin absorption and inhalation of vapors. Evolves toxic fumes during combustion. Flash point 185 °F., This molecule is a member of benzenes., This molecule is a natural product found in Camellia sinensis with data available.",CHEMBL455541,,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,Phenytoin,-3.057,1,252.273,2,3,2,58.2,-4.097,CXOFVDLJLONNDW-UHFFFAOYSA-N,1775.0,"This molecule appears as fine white or almost white crystalline powder. Odorless or almost odorless. Tasteless. (NTP, 1992)",CHEMBL16,,
+[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][Ring1][#Branch2],Cc1c2ccccc2c(C)c3ccc4ccccc4c13,"7,12-Dimethylbenz(a)anthracene",-6.297000000000001,1,256.348,0,4,0,0.0,-7.02,ARSRBNBHOADGJU-UHFFFAOYSA-N,6001.0,"This molecule appears as yellow to greenish-yellow crystals or a yellow solid. Odorless. Maximum fluorescence at 440 nm. Bluish-violet fluorescence in UV light. (NTP, 1992)",CHEMBL329673,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,Dialifor,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34,MUMQYXACQUZOFP-UHFFFAOYSA-N,25146.0,"This molecule is a white crystalline solid, also reported as a colorless oil, colorless. Used as an insecticide and acaricide (kills beetles, ticks, mites, etc.). (EPA, 1998)",CHEMBL1901826,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl],COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,Methoxychlor,-5.537999999999999,1,345.6529999999999,0,2,4,18.46,-6.89,IAKOZHOLGAGEJT-UHFFFAOYSA-N,4115.0,"This molecule is a manufactured chemical that does not occur naturally in the environment. Pure methoxychlor is a pale-yellow powder with a slight fruity or musty odor. This molecule is used as an insecticide against flies, mosquitoes, cockroaches, chiggers, and a wide variety of other insects. It is used on agricultural crops and livestock, and in animal feed, barns, grain storage bins, home gardens, and on pets. This molecule is also known as DMDT, Marlate®, or Metox®.",CHEMBL362919,,118727.0
+Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,TEFLUBENZURON,-5.462000000000001,1,381.1120000000001,2,2,2,58.2,-7.28,CJDWRQLODFKPEL-UHFFFAOYSA-N,91734.0,"This molecule is a N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 3,5-dichloro-2,4-difluorophenyl group at the terminal nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a dichlorobenzene, a N-acylurea and a difluorobenzene. It is functionally related to a N-benzoylurea.",CHEMBL1328219,,
+[O][=C][N][Branch1][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Pentanoyloxymethylphenytoin,-3.81,1,366.417,1,3,7,75.71,-4.678,XCEYNQCFXXAOBL-UHFFFAOYSA-N,,,CHEMBL1823233,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN(C)C(=O)Nc1ccc(Cl)cc1,Monuron,-2.6710000000000003,1,198.653,1,1,1,32.34,-2.89,BMLIZLVNXIYGCK-UHFFFAOYSA-N,8800.0,This molecule appears as white crystalline solid or white powder with a slight odor. Melting point 175 °C. Moderately toxic by ingestion. Used as an herbicide.,CHEMBL467623,,171017.0
+[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,Flutriafol,-3.569,1,301.296,1,3,4,50.94,-3.37,JWUCHKBSVLQQCO-UHFFFAOYSA-N,91727.0,"This molecule is a tertiary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by an p-fluorophenyl group, the other hydrogen at position 1 is replaced by a p-fluorophenyl group, and one of the hydrogens at position 2 is replaced by a 1H-1,2,4-triazol-1-yl group. It is a member of triazoles, a tertiary alcohol and a member of monofluorobenzenes.",CHEMBL2136951,,
+CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O ,CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O ,triamcinolone diacetate,-3.876,1,478.51300000000026,2,4,4,127.20000000000002,-4.13,XGMPVBXKDAHORN-UHFFFAOYSA-N,,,,CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,
+[C][C][C][C][Br],CCCCBr,1-Bromobutane,-2.303,1,137.01999999999998,0,0,2,0.0,-2.37,MPPPKRYCTPRNTB-UHFFFAOYSA-N,8002.0,This molecule appears as a clear colorless liquid. Flash point 65 °F. Denser than water and insoluble in water. Vapors heavier than air.,CHEMBL160949,,
+[Br][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br],Brc1cc(Br)c(Br)cc1Br,"1,2,4,5-Tetrabromobenzene",-6.001,1,393.698,0,1,0,0.0,-6.98,QCKHVNQHBOGZER-UHFFFAOYSA-N,,,,Brc1cc(Br)c(Br)cc1Br,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C],CC(C)CC(=O)C,4-Methyl-2-pentanone,-1.1840000000000002,1,100.161,0,0,2,17.07,-0.74,NTIZESTWPVYFNL-UHFFFAOYSA-N,7909.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Flash point 73 °F. Less dense than water. Vapors heavier than air., This molecule is a ketone., This molecule is used as a solvent for gums, resins, paints, varnishes, lacquers, and nitrocellulose. Acute (short-term) exposure to methyl isobutyl ketone may irritate the eyes and mucous membranes, and cause weakness, headache, nausea, lightheadedness, vomiting, dizziness, incoordination, narcosis in humans. Chronic (long-term) occupational exposure to methyl isobutyl ketone has been observed to cause nausea, headache, burning in the eyes, weakness, insomnia, intestinal pain, and slight enlargement of the liver in humans. Lethargy and kidney and liver effects have been observed in rats and mice chronically exposed by gavage (experimentally placing the chemical in the stomach), ingestion, and inhalation. EPA has classified methyl isobutyl ketone as a Group D, not classifiable as to human carcinogenicity., This molecule is a natural product found in Aloe africana, Zingiber mioga, and other organisms with data available.",CHEMBL285323,,14466.0
+CCSC(=O)N(CC)C1CCCCC1 ,CCSC(=O)N(CC)C1CCCCC1 ,cycloate,-3.35,1,215.362,0,1,3,20.31,-3.4,DFCAFRGABIXSDS-UHFFFAOYSA-N,14337.0,This molecule is a colorless liquid with an aromatic odor. Used as a selective systemic herbicide.,CHEMBL1889969,,
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1ccc(Cl)cc1,4-Chloroanisole,-3.057,1,142.585,0,1,1,9.23,-2.78,YRGAYAGBVIXNAQ-UHFFFAOYSA-N,,,,COc1ccc(Cl)cc1,
+[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Br][Br][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Deltamethrin,-7.44,1,505.2060000000002,0,3,6,59.32000000000001,-8.402000000000001,OWZREIFADZCYQD-UHFFFAOYSA-N,,,,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,
+[C][C][C][Branch1][C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O],CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,Talbutal,-2.06,1,224.26,2,1,4,75.27000000000001,-2.016,BJVVMKUXKQHWJK-UHFFFAOYSA-N,8275.0,This molecule is a member of barbiturates.,CHEMBL1200802,,
+COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,Fenitrothion,-3.845,1,277.238,0,1,5,70.83000000000001,-4.04,ZNOLGFHPUIJIMJ-UHFFFAOYSA-N,31200.0,"This molecule is a brownish-yellow oil. Used as a selective acaricide and a contact and stomach insecticide against chewing and sucking insects on rice, orchard fruits, vegetables, cereals, cotton and forest. Also used against flies, mosquitoes, and cockroaches. (EPA, 1998)",CHEMBL347698,,
+[I][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Ic1cccc2ccccc12,1-Iodonapthalene,-4.888999999999999,1,254.07,0,2,0,0.0,-4.55,NHPPIJMARIVBGU-UHFFFAOYSA-N,11630189.0,"cid is 11630189,compound_name is 1-(123I)iodanylnaphthalene,cid_paras is 11630189,Molecular_Weight is 250.07,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 249.96036,Monoisotopic_Mass is 249.96036,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 133,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Ic1cccc2ccccc12,
+[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],OCC(O)C(O)C(O)C(O)CO,Sorbitol,0.647,1,182.172,6,0,5,121.38,1.09,FBPFZTCFMRRESA-UHFFFAOYSA-N,453.0,This molecule is a hexitol.,,OCC(O)C(O)C(O)C(O)CO,
+[C][C][S],CCS,Ethanethiol,-0.968,1,62.137,1,0,0,0.0,-0.6,DNJIEGIFACGWOD-UHFFFAOYSA-N,6343.0,"This molecule appears as a clear colorless low-boiling liquid (boiling point 97 °F) with an overpowering, garlic-like/skunk-like odor. Flash point -55 °F. Less dense than water and very slightly soluble in water. Vapors are heavier than air. Vapors may irritate nose and throat. May be toxic if swallowed, by inhalation or by contact. Added to natural gas as an odorant. Used as a stabilizer for adhesives.",,CCS,
+[Cl][C][C][Branch1][C][Cl][Cl],ClCC(Cl)Cl,"1,1,2-Trichloroethane",-1.961,1,133.405,0,0,1,0.0,-1.48,UBOXGVDOUJQMTN-UHFFFAOYSA-N,6574.0,"This molecule is a colorless, sweet-smelling liquid. It does not burn easily, can be dissolved in water, and evaporates easily. It is used as a solvent (a chemical that dissolves other substances) and as an intermediate in the production of the chemical, 1,1-dichloroethane. This molecule is sometimes present as an impurity in other chemicals, and it may be formed when another chemical breaks down in the environment under conditions where there is no air.",,ClCC(Cl)Cl,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,Pyrolan,-3.141,1,245.282,0,2,2,47.36000000000001,-2.09,GEDIWDLJKRKBFT-UHFFFAOYSA-N,6888.0,"This molecule is a crystalline solid. (NTP, 1992)",CHEMBL1610900,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],NC(=O)c1ccccc1O,o-Hydroxybenzamide,-1.942,1,137.13799999999998,2,1,1,63.32000000000001,-1.82,SKZKKFZAGNVIMN-UHFFFAOYSA-N,5147.0,"This molecule appears as odorless white or slightly pink crystals. Bitter taste, leaves a sensation of warmth on the tongue. pH (saturated aqueous solution at 82 °F) about 5. Sublimation begins at the melting point. (NTP, 1992)",CHEMBL27577,,
+Cc1ccccc1N(=O)=O,Cc1ccccc1N(=O)=O,o-Nitrotoluene,-2.589,1,137.138,0,1,1,43.14,-2.33,PLAZTCDQAHEYBI-UHFFFAOYSA-N,6944.0,This molecule is a light yellow oily liquid with a characteristic odor of aromatic nitro compounds. Sinks in water. Derived from toluene by nitration and separation by fractional distillation. Flash point 223 °F.,CHEMBL47047,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,"5,5-Diisopropylbarbital",-1.942,1,212.249,2,1,2,75.27000000000001,-2.766,NSQYIEOSFPLTJA-UHFFFAOYSA-N,,,,CC(C)C1(C(C)C)C(=O)NC(=O)NC1=O,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CCc1ccccc1C,2-Ethyltoluene,-3.2960000000000003,1,120.19499999999996,0,1,1,0.0,-3.21,HYFLWBNQFMXCPA-UHFFFAOYSA-N,11903.0,"This molecule is a member of the class of toluenes carrying an ethyl group at the ortho-position., This molecule is a natural product found in Gossypium hirsutum, Carica papaya, and other organisms with data available.",CHEMBL364233,,
+[C][C][C][C][C][C][C][Cl],CCCCCCCCl,1-Chloroheptane,-3.003,1,134.65,0,0,5,0.0,-4.0,DZMDPHNGKBEVRE-UHFFFAOYSA-N,12371.0,This molecule is a colorless liquid. Insoluble in water.,CHEMBL1797136,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][C],O=C1NC(=O)NC(=O)C1(CC)CC,Barbital,-1.265,1,184.195,2,1,2,75.27000000000001,-2.4,FTOAOBMCPZCFFF-UHFFFAOYSA-N,2294.0,"This molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.",CHEMBL444,,
+[C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C(Cc1ccccc1)c2ccccc2,Bibenzyl ,-4.301,2,182.266,0,2,3,0.0,-4.62,QWUWMCYKGHVNAV-UHFFFAOYSA-N,7647.0,"This molecule is a diphenylethane that is the 1,2-dihydro derivative of stilbene.",CHEMBL440895,,
+[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl],ClC(Cl)C(Cl)Cl,"1,1,2,2-Tetrachloroethane",-2.549,1,167.85,0,0,1,0.0,-1.74,QPFMBZIOSGYJDE-UHFFFAOYSA-N,6591.0,"This molecule is a manufactured, colorless, dense liquid that does not burn easily. It is volatile and has a sweet odor. In the past, it was used in large amounts to produce other chemicals, as an industrial solvent to clean and degrease metals, and as an ingredient in paints and pesticides. Commercial production of 1,1,2,2-tetrachloroethane for these uses has stopped in the United States. It presently is used only as a chemical intermediate in the production of other chemicals.",CHEMBL47258,,22402.0
+CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,RTI 23,-4.228,1,283.331,1,3,2,54.46,-5.153,PVVKNINYCJVIFZ-UHFFFAOYSA-N,,,,CCN1c2cc(OC)cc(C)c2NC(=O)c2cccnc21,
+[C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][=C],Cc1ccc2c(ccc3ccccc32)c1,2-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.84,KANLOADZXMMCQA-UHFFFAOYSA-N,17321.0,"This molecule is a white crystalline solid. (NTP, 1992)",CHEMBL1797288,,
+CCCCOC(=O)c1ccccc1C(=O)OCCCC ,CCCCOC(=O)c1ccccc1C(=O)OCCCC ,dibutylphthalate,-4.378,1,278.348,0,1,8,52.60000000000001,-4.4,DOIRQSBPFJWKBE-UHFFFAOYSA-N,3026.0,"This molecule is a manufactured chemical that does not occur naturally. It is an odorless and oily liquid that is colorless to faint yellow in color. It is slightly soluble in water and does not evaporate easily. This molecule is used to make plastics more flexible and is also in carpet backings, paints, glue, insect repellents, hair spray, nail polish, and rocket fuel.",CHEMBL272485,,
+COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,tetrachloroguaiacol,-4.299,1,261.919,1,1,1,29.46,-4.02,YZZVKLJKDFFSFL-UHFFFAOYSA-N,17343.0,This molecule is a natural product found in Mycena leaiana with data available.,,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Cl],CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl,Dimecron,-2.426,1,299.6909999999999,0,0,8,65.07000000000001,0.523,RWXKUYSKUSXRGL-UHFFFAOYSA-N,23424161.0,"cid is 23424161,compound_name is [(Z)-3-chloro-4-(diethylamino)-4-oxobut-2-enyl] dimethyl phosphate,cid_paras is 23424161,Molecular_Weight is 299.69,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 8,Exact_Mass is 299.0689374,Monoisotopic_Mass is 299.0689374,Topological_Polar_Surface_Area is 65.1,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 335.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCN(CC)C(=O)C(Cl)=CCOP(=O)(OC)OC,
+[C][C][C][C][C][C][=Branch1][S][=C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,Equilin,-3.555,1,268.356,1,4,0,37.3,-5.282,WKRLQDKEXYKHJB-UHFFFAOYSA-N,3247.0,This molecule is an oxo steroid.,CHEMBL1474552,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][Branch1][Ring1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2],CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,Chlorimuron-ethyl (ph 7),-3.719,1,414.82700000000017,1,2,8,127.79,-4.5760000000000005,MBDMKWJEKDHRRP-UHFFFAOYSA-N,23424384.0,"cid is 23424384,compound_name is Ethyl 2-[[(4-chloro-6-methoxypyrimidin-2-yl)-formylamino]sulfamoyl]benzoate,cid_paras is 23424384,Molecular_Weight is 414.8,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 8,Exact_Mass is 414.0400831,Monoisotopic_Mass is 414.0400831,Topological_Polar_Surface_Area is 136,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 616.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c1nc(Cl)cc(OC)n1,
+COc1ccc(cc1)N(=O)=O,COc1ccc(cc1)N(=O)=O,p-Nitroanisole,-2.522,1,153.13699999999997,0,1,2,52.37,-2.41,BNUHAJGCKIQFGE-UHFFFAOYSA-N,7485.0,"This molecule appears as a light red or amber-colored liquid or crystals. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.",CHEMBL57537,,
+[C][C][C][C][C][C][Cl],CCCCCCCl,1-Chlorohexane,-2.648,1,120.623,0,0,4,0.0,-3.12,MLRVZFYXUZQSRU-UHFFFAOYSA-N,10992.0,"Mobil, clear liquid.",CHEMBL156095,,
+[Cl][C][=C][C][=Branch1][=N][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,3',4,4',5,5'-PCB",-8.468,1,429.77200000000016,0,2,1,0.0,-9.16,DTMRKGRREZAYAP-UHFFFAOYSA-N,37251.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl,
+[O][C][C][O][C][Branch1][Ring1][C][O][Branch2][Ring2][#Branch2][O][C][O][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,Raffinose,0.496,1,504.4380000000001,11,3,8,268.67999999999995,-0.41,MUPFEKGTMRGPLJ-UHFFFAOYSA-N,219993.0,This molecule is an oligosaccharide.,,OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCCCCCCCCCCCC,hexacosane,-9.702,1,366.7180000000002,0,0,23,0.0,-8.334,HMSWAIKSFDFLKN-UHFFFAOYSA-N,12407.0,This molecule appears as colorless crystals. Occurs in many natural products.,,CCCCCCCCCCCCCCCCCCCCCCCCCC,
+CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,RTI 5,-3.471,1,253.30499999999995,0,3,1,36.44,-3.324,QIBWCUCLHZVYNL-UHFFFAOYSA-N,,,CHEMBL306032,,
+[C][C][Branch1][C][Cl][Cl],CC(Cl)Cl,"1,1-Dichloroethane",-1.5759999999999998,1,98.96,0,0,0,0.0,-1.29,SCYULBFZEHDVBN-UHFFFAOYSA-N,6365.0,"This molecule is a colorless, oily liquid with a sweet odor. It evaporates easily at room temperature and burns easily. It does not occur naturally in the environment.In the past, 1,1-dichloroethane was used as a surgical anesthetic, but it is no longer used this way. Today it is used primarily to make other chemicals, to dissolve substances such as paint, varnish, and finish removers, and to remove grease.",CHEMBL45079,,
+[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O],Nc1ccc(cc1)S(N)(=O)=O,Sulfanilamide,-0.954,1,172.20899999999995,2,1,1,86.18,-1.34,FDDDEECHVMSUSB-UHFFFAOYSA-N,5333.0,"This molecule is a white powder. pH of 0.5% aqueous solution: 5.8-6.1. (NTP, 1992)",CHEMBL21,,
+CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,Isopropalin,-5.306,1,309.36600000000004,0,1,8,89.51999999999998,-6.49,NEKOXWSIMFDGMA-UHFFFAOYSA-N,36606.0,This molecule is a C-nitro compound.,CHEMBL1256728,,
+[Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][#Branch2][Cl],ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,Lindane,-4.009,1,290.832,0,1,0,0.0,-4.64,JLYXXMFPNIAWKQ-UHFFFAOYSA-N,727.0,"This molecule is a manufactured chemical that exists in eight chemical forms called isomers. One of these forms, gamma-HCH (or γ-HCH, commonly called lindane) is produced and used as an insecticide on fruit, vegetables, and forest crops. It is a white solid that may evaporate into the air as a colorless vapor with a slightly musty odor. It is also available as a prescription (lotion, cream, or shampoo) to treat head and body lice, and scabies. Lindane has not been produced in the United States since 1976, but is imported for insecticide use. Technical-grade HCH was used as an insecticide in the United States and typically contained 10-15% gamma-HCH as well as the alpha (α), beta (β), delta (δ), and epsilon (ε) forms of HCH. Virtually all the insecticidal properties resided in gamma-HCH. Technical-grade HCH has not been produced or used in the United States in over 20 years.",CHEMBL1200921,,
+[C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,Isofenphos,-4.538,1,345.4010000000002,1,1,8,56.790000000000006,-4.194,HOQADATXFBOEGG-UHFFFAOYSA-N,32872.0,This molecule is a colorless oil. Non corrosive. Used as an insecticide.,CHEMBL1882342,,
+[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],Clc1cccc(Cl)c1Cl,"1,2,3-Trichlorobenzene",-4.008,1,181.449,0,1,0,0.0,-4.0,RELMFMZEBKVZJC-UHFFFAOYSA-N,6895.0,"These molecules are human-made compounds that occur in three different chemical forms. Although they have the same molecular weight and molecular formula, they differ structurally by where the chlorine atoms are attached to the benzene ring. Compounds like these are referred to as isomers. 1,2,3-Trichlorobenzene and 1,3,5-trichlorobenzene are colorless solids, while 1,2,4-trichlorobenzene is a colorless liquid. Although the three isomers of trichlorobenzenes have the same molecular weight and formula, they each may have different chemical and toxicological properties. These molecules have primarily been used as solvents and chemical intermediates to produce other compounds. In the past, mixed isomers of trichlorobenzene had been used for termite control, but this is not a current use. One of the isomers (1,2,4-trichlorobenzene) is produced in large quantities and is used as a solvent to dissolve such special materials as oils, waxes, resins, greases, and rubber. It is also frequently used to produce dyes and textiles. The other two isomers, 1,2,3-trichlorobenzene and 1,3,5-trichlorobenzene, are produced in lower quantities and have fewer uses.",CHEMBL46557,,
+[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],ClC(Cl)(Cl)Cl,Tetrachloromethane,-2.607,1,153.823,0,0,0,0.0,-2.31,VZGDMQKNWNREIO-UHFFFAOYSA-N,5943.0,"This molecule is a manufactured chemical that does not occur naturally. It is a clear liquid with a sweet smell that can be detected at low levels. It is also called carbon chloride, methane tetrachloride, perchloromethane, tetrachloroethane, or benziform. This molecule is most often found in the air as a colorless gas. It is not flammable and does not dissolve in water very easily. It was used in the production of refrigeration fluid and propellants for aerosol cans, as a pesticide, as a cleaning fluid and degreasing agent, in fire extinguishers, and in spot removers. Because of its harmful effects, these uses are now banned and it is only used in some industrial applications.",CHEMBL44814,,22403.0
+O=N(=O)c1cc(Cl)c(Cl)cc1,O=N(=O)c1cc(Cl)c(Cl)cc1,"3,4-Dichloronitrobenzene",-3.448,1,192.001,0,1,1,43.14,-3.2,NTBYINQTYWZXLH-UHFFFAOYSA-N,7443.0,"This molecule appears as colorless crystals or light beige solid. (NTP, 1992)",CHEMBL167468,,
+[O][C][C][C][C][C][C][C][C][Ring1][Branch2],OC1CCCCCCC1,Cyclooctanol,-2.14,1,128.215,1,1,0,20.23,-1.29,FHADSMKORVFYOS-UHFFFAOYSA-N,12766.0,"CID is 12766,compound_name is Cyclooctanol,cid_paras is 12766,Molecular_Weight is 128.21,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 128.12011513,Monoisotopic_Mass is 128.12011513,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 63.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL457729,,
+[C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C],CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,17a-Methyltestosterone,-4.073,1,302.4580000000001,1,4,0,37.3,-3.999,GCKMFJBGXUYNAG-UHFFFAOYSA-N,4160.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,
+[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2],CCOc1ccc(NC(N)=O)cc1,Dulcin,-2.167,1,180.207,2,1,3,64.35,-2.17,GGLIEWRLXDLBBF-UHFFFAOYSA-N,9013.0,"This molecule appears as white crystals. (NTP, 1992)",CHEMBL1330343,,
+[C][/C][C][C][C][Branch1][C][\C][C][C][Ring1][#Branch1],C/C1CCC(\C)CC1,"trans-1,4-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.47,QRMPKOFEUHIBNM-UHFFFAOYSA-N,11523.0,This molecule is a cycloalkane that is cyclohexane substituted by a methyl group at positions 1 and 4. It has a role as a human metabolite and a plant metabolite. It derives from a hydride of a cyclohexane.,,CC1CCC(C)CC1,
+[C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1],c1cnc2c(c1)ccc3ncccc23,"1,7-phenantroline",-2.994,2,180.21,0,3,0,25.78,-2.68,OZKOMUDCMCEDTM-UHFFFAOYSA-N,67473.0,This molecule is a phenanthroline.,CHEMBL1529707,,
+[C][O][C][Branch1][C][C][Branch1][C][C][C],COC(C)(C)C,Methyl t-butyl ether ,-0.984,1,88.14999999999999,0,0,0,9.23,-0.24,BZLVMXJERCGZMT-UHFFFAOYSA-N,15413.0,"This molecule is a flammable liquid with a distinctive, disagreeable odor. It is made from blending chemicals such as isobutylene and methanol, and has been used since the 1980s as an additive for unleaded gasolines to achieve more efficient burning.MTBE is also used to dissolve gallstones. Patients treated in this way have MTBE delivered directly to their gall bladders through special tubes that are surgically inserted., This molecule appears as a colorless liquid with a distinctive anesthetic-like odor. Vapors are heavier than air and narcotic. Boiling point 131 °F. Flash point 18 °F. Less dense than water and miscible in water. Used as a octane booster in gasoline., This molecule is an ether having methyl and tert-butyl as the two alkyl components. It has a role as a non-polar solvent, a fuel additive and a metabolite., This molecule is used as a gasoline additive. Exposure may occur by breathing air contaminated with auto exhaust or gasoline fumes while refueling autos. Respiratory irritation, dizziness, and disorientation have been reported by some motorists and occupationally exposed workers. Acute (short- term) exposure of humans to methyl tert-butyl ether also has occurred during its use as a medical treatment to dissolve cholesterol gallstones. Chronic (long-term) inhalation exposure to methyl tert-butyl ether has resulted in central nervous system (CNS) effects, respiratory irritation, liver and kidney effects, and decreased body weight gain in animals. Developmental effects have been reported in rats and mice exposed via inhalation. EPA has not classified methyltert-butyl ether with respect to potential carcinogenicity.",CHEMBL1452799,,
+[C][O][C][=C][C][=C][Branch1][Ring2][C][=C][C][C][=C][Ring1][=Branch2],COc1ccc(C=CC)cc1,Anethole,-3.254,1,148.20499999999998,0,1,2,9.23,-3.13,RUVINXPYWBROJD-UHFFFAOYSA-N,7703.0,"This molecule is a natural product found in Erucaria microcarpa, Anemopsis californica, and other organisms with data available.",CHEMBL3185908,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCCCCCO,1-Hexadecanol,-4.94,1,242.44699999999992,1,0,14,20.23,-7.0,BXWNKGSJHAJOGX-UHFFFAOYSA-N,2682.0,This molecule is a long chain fatty alcohol that is hexadecane substituted by a hydroxy group at position 1. It has a role as a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 16:0.,CHEMBL706,,
+O=c1cc[nH]c(=O)[nH]1 ,O=c1cc[nH]c(=O)[nH]1 ,uracil,-0.441,1,112.088,2,1,0,65.72,-1.4880000000000002,ISAKRJDGNUQOIC-UHFFFAOYSA-N,1174.0,"This molecule is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen. It is a pyrimidine nucleobase and a pyrimidone. It is a tautomer of a (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Ficus septica, Fritillaria cirrhosa, and other organisms with data available.",CHEMBL566,,
+Nc1ncnc2nc[nH]c12 ,Nc1ncnc2nc[nH]c12 ,adenine,-1.255,1,135.13,2,2,0,80.47999999999999,-2.12,GFFGJBXGBJISGV-UHFFFAOYSA-N,190.0,"This molecule is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine.",CHEMBL226345,,
+Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,"2,2',3,4,5-PCB",-6.709,1,326.437,0,2,1,0.0,-7.21,JTUSORDQZVOEAZ-UHFFFAOYSA-N,38881.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1cc(Cl)c(-c2cccc(Cl)c2Cl)cc1Cl,
+COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,Ancymidol,-2.181,1,256.30499999999995,1,3,4,55.24,-2.596,HUTDUHSNJYTCAR-UHFFFAOYSA-N,25572.0,"These molecules is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of pyrimidines.",CHEMBL280558,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,Benzo(b)fluoranthene,-6.007000000000001,2,252.316,0,5,0,0.0,-8.23,FTOVXSOBNPWTSH-UHFFFAOYSA-N,9153.0,"This molecule appears as needles or yellow fluffy powder. (NTP, 1992)",CHEMBL1337502,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccccc1)Nc2ccccc2,Carbanilide,-3.611,1,212.252,2,2,2,41.13,-3.15,GWEHVDNNLFDJLR-UHFFFAOYSA-N,7595.0,"This molecule is an off-white powder. (NTP, 1992)",CHEMBL354676,,
+CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,phenobarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322,DDBREPKUVSBGFI-UHFFFAOYSA-N,4763.0,"This molecule appears as odorless white crystalline powder or colorless crystals. A saturated aqueous solution is acid to litmus (approximately pH 5). Slightly bitter taste. (NTP, 1992)",CHEMBL40,,
+Clc1ccc(cc1)c2cccc(Cl)c2Cl ,Clc1ccc(cc1)c2cccc(Cl)c2Cl ,"2',3,4-PCB",-5.686,1,257.547,0,2,1,0.0,-6.29,ZMHWQAHZKUPENF-UHFFFAOYSA-N,38035.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(-c2cccc(Cl)c2Cl)cc1,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N],CC(C)c1ccc(NC(=O)N(C)C)cc1,Isoproturon,-2.867,1,206.289,1,1,2,32.34,-3.536,PUIYMUZLKQOUOZ-UHFFFAOYSA-N,36679.0,"This molecule is a member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.",CHEMBL2251591,,372034.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1],CCN(CC)C(=O)CSc1ccc(Cl)nn1,Azintamide,-2.231,1,259.762,0,1,5,46.09,-1.716,SSLKKMZJCJBOML-UHFFFAOYSA-N,71105.0,This molecule is an aryl sulfide.,CHEMBL2104678,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][O],CCC(C)(C)CO,"2,2-Dimethyl-1-butanol",-1.365,1,102.17699999999998,1,0,2,20.23,-1.04,XRMVWAKMXZNZIL-UHFFFAOYSA-N,14454.0,"CID is 14454,compound_name is 2,2-Dimethylbutan-1-ol,cid_paras is 14454,Molecular_Weight is 102.17,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 102.104465066,Monoisotopic_Mass is 102.104465066,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 48.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid;[ChemSampCoMSDS]",,CCC(C)(C)CO,
+[C][C][C][O][C][=Branch1][C][=O][C][C][C],CCCOC(=O)CCC,Ethyl pentanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.75,HUAZGNHGCJGYNP-UHFFFAOYSA-N,7770.0,"This molecule is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It is functionally related to a propan-1-ol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Tagetes minuta, Malus pumila, and other organisms with data available.",,CCCOC(=O)CCC,
+Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,"2,4,6-Trinitrotoluene",-2.6060000000000003,1,227.132,0,1,3,129.42000000000002,-3.22,SPSSULHKWOKEEL-UHFFFAOYSA-N,8376.0,"This molecule is a yellow, odorless solid that does not occur naturally in the environment. It is commonly known as TNT and is an explosive used in military shells, bombs, and grenades, in industrial uses, and in underwater blasting. This molecule production in the United States occurs solely at military arsenals.",CHEMBL1236345,,
+[C][C][Branch1][C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][O][C][Branch1][C][C][C][S][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,Bensulide,-4.99,1,397.52400000000006,1,1,10,64.63,-4.2,RRNIZKPFKNDSRS-UHFFFAOYSA-N,12932.0,This molecule is a member of benzenes.,CHEMBL1895252,,
+[C][C][C][C][C][C][C][Ring1][#Branch1],C1CCCCCC1,Cycloheptane,-2.9160000000000004,2,98.189,0,1,0,0.0,-3.51,DMEGYFMYUHOHGS-UHFFFAOYSA-N,9265.0,"This molecule appears as a colorless oily liquid. Insoluble in water and less dense than water. Flash point 60 °F. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. Used to make other chemicals., This molecule is a natural product found in Perilla frutescens with data available.",CHEMBL453194,,
+[C][C][C][O][C][=O],CCCOC=O,Propyl formate,-0.757,1,88.10599999999998,0,0,3,26.3,-0.49,KFNNIILCVOLYIR-UHFFFAOYSA-N,8073.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Slightly soluble in water and less dense than water. Hence floats on water. Vapors are heavier than air., This molecule is a carboxylic ester., This molecule is a natural product found in Aloe africana with data available.",CHEMBL2270393,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CC(C)c1ccccc1C,2-Isopropyltoluene,-3.585,1,134.22199999999995,0,1,1,0.0,-3.76,WWRCMNKATXZARA-UHFFFAOYSA-N,10703.0,This molecule is an alkylbenzene.,,Cc1ccccc1C(C)C,
+[N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],Nc1cccc(Cl)c1,m-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.37,PNPCRKVUWYDDST-UHFFFAOYSA-N,7932.0,"This molecule is a colorless to light amber liquid with a sweet odor. (NTP, 1992)",CHEMBL325415,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(C)C,"2,4-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.26,BZHMBWZPUJHVEE-UHFFFAOYSA-N,7907.0,This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289),,CC(C)CC(C)C,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],o1c2ccccc2c3ccccc13,Dibenzofurane,-4.2010000000000005,2,168.195,0,3,0,13.14,-4.6,TXCDCPKCNAJMEE-UHFFFAOYSA-N,568.0,"This molecule is a colorless white crystalline solid. (NTP, 1992)",CHEMBL277497,,
+[C][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Ring1][=C][Branch1][C][C][C],CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,ethofumesate,-3.184,1,286.34900000000005,0,2,4,61.830000000000005,-3.42,IRCMYGHHKLLGHV-UHFFFAOYSA-N,33360.0,"This molecule is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl group. It is an ether, a methanesulfonate ester and a member of 1-benzofurans., This molecule is a pre- and post-emergence herbicide for grasses and broad-leaved weed control in various crops.",CHEMBL2133153,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,Fluometuron,-3.065,1,232.205,1,1,1,32.34,-3.43,RZILCCPWPBTYDO-UHFFFAOYSA-N,16562.0,This molecule appears as white crystals or powder. Melting point 163-164 °C. Readily soluble in organic solvents. Used for pre- and post-emergence weed control in cotton.,CHEMBL1569926,,304445.0
+[C][=C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],c3ccc2nc1ccccc1cc2c3,Acridine,-3.846,2,179.22199999999998,0,3,0,12.89,-3.67,DZBUGLKDJFMEHC-UHFFFAOYSA-N,9215.0,"Small colorless needle-like crystalline solid. Slightly soluble in hot water. Slightly denser than water. Contact may irritate skin, eyes, and mucous membranes. Sublimes before melting when heated. May be toxic by ingestion.",CHEMBL39677,,19943.0
+[C][C][C][C][=Branch1][C][=O][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,Cortisone,-2.893,1,360.45000000000016,2,4,2,91.67,-3.11,MFYSYFVPBJMHGN-UHFFFAOYSA-N,,,CHEMBL1497313,,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,glucose,0.501,1,180.156,5,1,1,110.38,0.74,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],Cc1cccc(O)c1,3-Methylphenol,-2.313,1,108.14,1,1,0,20.23,-0.68,RLSSMJSEOOYNOY-UHFFFAOYSA-N,342.0,"This molecule is a colorless liquid with a sweet tarry odor. Sinks and mixes slowly with water. (USCG, 1999), This molecule is a cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nicotiana cavicola, Nicotiana bonariensis, and other organisms with data available., This molecule is an isomer of p-cresol and o-cresol. Cresols are organic compounds which are methylphenols. They are a widely occurring natural and manufactured group of aromatic organic compounds which are categorized as phenols (sometimes called phenolics). Depending on the temperature, cresols can be solid or liquid because they have melting points not far from room temperature. Like other types of phenols, they are slowly oxidized by long exposure to air and the impurities often give cresols a yellowish to brownish red tint. Cresols have an odor characteristic to that of other simple phenols, reminiscent to some of a medicine smell. Cresol solutions are used as household cleaners and disinfectants, perhaps most famously under the trade name Lysol. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Lysol was also advertised as a disinfecting vaginal douche in mid-twentieth century America. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote and cresylic acids, which are wood preservatives. Small organisms in soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting; heart damage; anemia; liver and kidney damage; facial paralysis; coma; and death. Breathing high levels of cresols for a short time results in irritation of the nose and throat. Aside from these effects, very little is known about the effects of breathing cresols, for example, at lower levels over longer times. Ingesting high levels results in kidney problems, mouth and throat burns, abdominal pain, vomiting, and effects on the blood and nervous system. Skin contact with high levels of cresols can burn the skin and damage the kidneys, liver, blood, brain, and lungs. (wikipedia).",CHEMBL298312,,
+CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,Indapamide,-4.345,1,365.842,2,3,3,92.5,-3.5860000000000003,NDDAHWYSQHTHNT-UHFFFAOYSA-N,3702.0,"This molecule is a sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has a role as an antihypertensive agent and a diuretic. It is a member of indoles, an organochlorine compound and a sulfonamide. It is functionally related to a benzamide.",CHEMBL406,,
+CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 ,CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 ,Lovastatin,-4.731,1,404.54700000000025,1,3,6,72.83,-6.005,PCZOHLXUXFIOCF-UHFFFAOYSA-N,3962.0,This molecule is a natural product found in Aspergillus terreus with data available.,CHEMBL3186637,,
+O=N(=O)c1ccc(cc1)N(=O)=O,O=N(=O)c1ccc(cc1)N(=O)=O,"1,4-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.39,FYFDQJRXFWGIBS-UHFFFAOYSA-N,7492.0,"This molecule is a colorless to yellow solid. Sinks and mixes slowly with water. (USCG, 1999)",CHEMBL349400,,
+[C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1],CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,Reposal,-2.781,1,262.309,2,3,2,75.27000000000001,-2.696,YGOGAACPYALXRT-UHFFFAOYSA-N,,,,CCC1(C2=CCC3CCC2C3)C(=O)NC(=O)NC1=O,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCCCCCC(=O)OCC,Ethyl decanoate,-3.671,1,200.322,0,0,9,26.3,-4.1,RGXWDWUGBIJHDO-UHFFFAOYSA-N,8048.0,This molecule is a fatty acid ethyl ester of decanoic acid. It has a role as a metabolite. It is a fatty acid ethyl ester and a decanoate ester.,CHEMBL3184829,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)Nc1ccccc1,Fenuron,-1.847,1,164.208,1,1,1,32.34,-1.6,XXOYNJXVWVNOOJ-UHFFFAOYSA-N,7560.0,"This molecule is a member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which one of the nitrogens is substituted by a phenyl group while the other is substituted by two methyl groups. It is a herbicide used for the control of weeds in beetroot as well as various vegetable and ornamental crops. It has a role as an agrochemical, an environmental contaminant, a herbicide, a xenobiotic and a photosystem-II inhibitor.",CHEMBL1492698,,284725.0
+[C][C][C][O][C][C],CCCOCC,Ethyl propyl ether,-1.072,1,88.14999999999999,0,0,3,9.23,-0.66,NVJUHMXYKCUMQA-UHFFFAOYSA-N,12340.0,This molecule appears as a colorless liquid with an ether-like odor. Less dense than water. Vapors heavier than air. Used to make other chemicals.,,CCCOCC,
+[C][C][Branch1][C][C][O],CC(C)O,2-Propanol,-0.261,1,60.096,1,0,0,20.23,0.43,KFZMGEQAYNKOFK-UHFFFAOYSA-N,3776.0,"Volatile, colorless liquid with a sharp musty odor like rubbing alcohol. Flash point of 53 °F. Vapors are heavier than air and mildly irritating to the eyes, nose, and throat. Density approximately 6.5 lb / gal. Used in making cosmetics, skin and hair preparations, pharmaceuticals, perfumes, lacquer formulations, dye solutions, antifreezes, soaps, window cleaners. Sold in 70% aqueous solution as rubbing alcohol., This molecule is a secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. It has a role as a protic solvent. It is a secondary fatty alcohol and a secondary alcohol., An isomer of 1-propanol. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic., This molecule is an isomer of propyl alcohol with antibacterial properties. Although the exact mechanism of isopropanol's disinfecting action is not known, it might kill cells by denaturing cell proteins and DNA, interfering with cellular metabolism, and dissolving cell lipo-protein membranes. Isopropanol is used in soaps and lotions as an antiseptic., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Citrus hystrix, Malus pumila, and other organisms with data available., This molecule is an isomer of 1-propanol. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic. Small amounts of this alcohol are produced naturally by gut microbial flora.",CHEMBL582,,
+[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Cc1ccc2ccccc2c1,2-Methylnapthalene,-3.802,1,142.201,0,2,0,0.0,-3.77,QIMMUPPBPVKWKM-UHFFFAOYSA-N,7055.0,"This molecule is a white crystalline solid. (NTP, 1992)",CHEMBL195895,,116112.0
+[Cl][C][Branch1][C][Br][Br],ClC(Br)Br,Chlorodibromethane,-2.54,1,208.28,0,0,0,0.0,-1.9,GATVIKZLVQHOMN-UHFFFAOYSA-N,31296.0,This molecule is a clear colorless to yellow-orange liquid. Density 2.451 g / cm3. No flash point.,CHEMBL157093,,
+[C][C][C][Branch1][P][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,Hexestrol,-4.854,1,270.372,2,2,5,40.46,-4.43,PBBGSZCBWVPOOL-UHFFFAOYSA-N,3606.0,This molecule is a stilbenoid.,,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][O][C][C],CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,Malathion,-3.391,1,330.3640000000001,0,0,9,71.06,-3.37,JXSJBGJIGXNWCI-UHFFFAOYSA-N,4004.0,"This molecule is an insecticide that does not occur naturally. Pure malathion is a colorless liquid, and technical-grade malathion, which contains >90% malathion and impurities in a solvent, is a brownish-yellow liquid that smells like garlic. This molecule is used to kill insects on farm crops and in gardens, to treat lice on humans, and to treat fleas on pets. This molecule is also used to kill mosquitos and Mediterranean fruit flies on (medflies) in large outdoor areas.",CHEMBL1200468,,
+[Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1],ClCc1ccccc1,Benzylchloride,-2.887,1,126.58599999999996,0,1,1,0.0,-2.39,KCXMKQUNVWSEMD-UHFFFAOYSA-N,7503.0,This molecule appears as a colorless liquid with an irritating odor. Toxic by inhalation and skin absorption. Flash point 153 °F. Slightly soluble in water. Corrosive to metals and tissue. A lachrymator. Density 9.2 lb /gal.,CHEMBL498878,,
+[C][/C][=C][/C][=O],C/C=C/C=O,t-Crotonaldehyde,-0.604,1,70.09100000000001,0,0,1,17.07,0.32,MLUCVPSAIODCQM-NSCUHMNNSA-N,447466.0,"This molecule is a clear, colorless to straw colored liquid with a strong, suffocating odor. It is highly flammable and produces toxic vapors at room temperature. This molecule is found naturally in emissions of some vegetation and volcanoes; many foods contain crotonaldehyde in small amounts. This molecule is mainly used in the manufacture of sorbic acid, which is a yeast and mold inhibitor. This molecule has been used as a warning agent in fuels, as alcohol denaturant, as stabilizer for tetraethyl-lead, in the preparation of rubber accelerators, and in leather tanning.",CHEMBL1086445,,
+[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2],CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,Chlorbromuron,-3.938,1,293.548,1,1,2,41.57,-3.924,NLYNUTMZTCLNOO-UHFFFAOYSA-N,25912.0,This molecule is a member of ureas.,CHEMBL1275654,,
+[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],Cc1c2ccccc2c(C)c3ccccc13,"9,10-Dimethylanthracene",-5.228,1,206.288,0,3,0,0.0,-6.57,JTGMTYWYUZDRBK-UHFFFAOYSA-N,,,CHEMBL533851,,
+[C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCC(=O)OC,Methyl hexanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.87,NUKZAGXMHTUAFE-UHFFFAOYSA-N,7824.0,"This molecule is a clear colorless liquid. (NTP, 1992), This molecule is a fatty acid methyl ester derived from hexanoic (caproic acid). It has a role as a plant metabolite and a flavouring agent. It is a fatty acid methyl ester and a hexanoate ester., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Chaenomeles speciosa, and other organisms with data available.",,CCCCCC(=O)OC,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][N][=C][Branch1][=Branch1][O][C][Ring1][Branch1][=O][C][Branch1][C][C][Branch1][C][C][C],CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,Dimefuron,-3.831,1,338.79500000000013,1,2,2,80.37,-4.328,DHWRNDJOGMTCPB-UHFFFAOYSA-N,91612.0,This molecule is a member of ureas.,CHEMBL1087751,,214549.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(=O)Nc1ccc(F)cc1,p-Fluoroacetanilide,-2.181,1,153.156,1,1,1,29.1,-1.78,JHEFOJNPLXSWNZ-UHFFFAOYSA-N,,,CHEMBL125099,,
+CCc1cccc(CC)c1N(COC)C(=O)CCl ,CCc1cccc(CC)c1N(COC)C(=O)CCl ,alachlor,-3.319,1,269.77199999999993,0,1,6,29.54,-3.26,XCSGPAVHZFQHGE-UHFFFAOYSA-N,2078.0,This molecule is a crystalline solid. Melting point 104-106 °F (40-41 °C). Used as a herbicide.,CHEMBL1414154,,
+[C][C][C][C][=C][C][Ring1][=Branch1],C1CCC=CC1,Cyclohexene,-2.16,2,82.146,0,1,0,0.0,-2.59,HGCIXCUEYOPUTN-UHFFFAOYSA-N,8079.0,"This molecule appears as a colorless liquid. Insoluble in water and less dense than water. Flash point 20 °F. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. Used to make other chemicals., This molecule is a cycloalkene that is cylohexane with a single double bond., This molecule is a natural product found in Rattus rattus, Tetradium ruticarpum, and Tapirira guianensis with data available.",CHEMBL16396,,
+[C][C][C][C][Branch1][C][O][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,Hydrocortisone ,-3.159,1,362.4660000000002,3,4,2,94.83,-3.09,JYGXADMDTFJGBT-UHFFFAOYSA-N,3640.0,This molecule is a 21-hydroxy steroid.,CHEMBL1730629,,
+[C][=C][N][=C][N][=C][Ring1][=Branch1],c1cncnc1,Pyrimidine,-0.884,2,80.08999999999999,0,1,0,25.78,1.1,CZPWVGJYEJSRLH-UHFFFAOYSA-N,9260.0,"This molecule is the parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions. It has a role as a Daphnia magna metabolite. It is a member of pyrimidines and a diazine., These molecules is one of two classes of heterocyclic nitrogenous bases found in the nucleic acids DNA and RNA: in DNA the pyrimidines are cytosine and thymine, in RNA uracil replaces thymine., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Euglena gracilis, Daphnia magna, and other organisms with data available.",CHEMBL15562,,
+Clc1ccc(cc1)N(=O)=O,Clc1ccc(cc1)N(=O)=O,p-Chloronitrobenzene,-2.901,1,157.55599999999998,0,1,1,43.14,-2.92,CZGCEKJOLUNIFY-UHFFFAOYSA-N,7474.0,"This molecule is a light yellow crystalline solid. Density 1.520 g / cm3. Melting point 83 °C. Sweet odor. Very toxic by inhalation, ingestion, and skin absorption.",CHEMBL56970,,
+[C][C][C][=Branch1][C][=O][O][C],CCC(=O)OC,Methyl propionate,-0.836,1,88.106,0,0,1,26.3,-0.14,RJUFJBKOKNCXHH-UHFFFAOYSA-N,11124.0,"This molecule appears as a clear colorless liquid. Flash point 28 °F. Density about the same as water. Vapors heavier than air. May irritate skin, eyes, and mucous membranes. Used for flavoring and as a solvent., This molecule is a carboxylic ester., This molecule is a natural product found in Coffea arabica, Actinidia chinensis, and other organisms with data available.",CHEMBL3183973,,
+Clc1ccccc1N(=O)=O,Clc1ccccc1N(=O)=O,o-Chloronitrobenzene,-2.775,1,157.55599999999998,0,1,1,43.14,-2.55,BFCFYVKQTRLZHA-UHFFFAOYSA-N,6945.0,"This molecule appears as yellow crystals with an aromatic odor. Sinks in water. (USCG, 1999)",CHEMBL53330,,
+[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,Neburon,-4.157,1,275.179,1,1,4,32.34,-4.77,CCGPUGMWYLICGL-UHFFFAOYSA-N,11145.0,This molecule is a member of ureas.,CHEMBL75410,,
+[C][N][C][C][Branch1][C][O][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C],CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,Buthidazole,-2.398,1,256.331,1,2,1,69.56,-1.877,SWMGXKSQWDSBKV-UHFFFAOYSA-N,41462.0,This molecule is a N-acylurea.,,CN1CC(O)N(c2nnc(C(C)(C)C)s2)C1=O,
+O=N(=O)c1ccccc1,O=N(=O)c1ccccc1,Nitrobenzene,-2.2880000000000003,1,123.11099999999996,0,1,1,43.14,-1.8,LQNUZADURLCDLV-UHFFFAOYSA-N,7416.0,"This molecule is an industrial chemical. It is an oily yellow liquid with an almond-like odor. It dissolves only slightly in water and will evaporate to air. It is produced in large quantities for use in industry. Most of the nitrobenzene produced in the United States is used to manufacture a chemical called aniline. This molecule is also used to produce lubricating oils such as those used in motors and machinery. A small amount of nitrobenzene is used in the manufacture of dyes, drugs, pesticides, and synthetic rubber., This molecule appears as a pale yellow to dark brown liquid. Flash point 190 °F. Very slightly soluble in water. Toxic by inhalation and by skin absorption. Combustion give toxic oxides of nitrogen. Density 10.0 lb /gal., This molecule is a nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is a member of nitrobenzenes and a nitroarene., This molecule is used to manufacture aniline. Acute (short-term) and chronic (long-term) inhalation, oral, and dermal exposure of humans to nitrobenzene result in effects on the blood (i.e., methemoglobinemia). At low nitrobenzene concentrations, symptoms include fatigue, weakness, dyspnea, headache, and dizziness. At higher concentrations, depressed respiration, bluish-gray skin, disturbed vision, and coma may occur. No information is available on the reproductive, developmental, or carcinogenic effects of nitrobenzene in humans. Animal studies indicate that inhalation exposure to nitrobenzene does not result in developmental effects, while reproductive effects, such as a decrease in fertility, reduced testicular weights, and decreased sperm production, have been noted. EPA has classified nitrobenzene as a Group D, not classifiable as to human carcinogenicity., This molecule is a yellowish, oily, aromatic nitro-compound with an almond-like odor that emits toxic fumes of nitrogen oxides upon combustion. This molecule is primarily used in the manufacture of aniline, but is also used in the manufacture of lubricating oils, dyes, drugs, pesticides, and synthetic rubber. Exposure to nitrobenzene irritates the skin, eyes and respiratory tract and can result in methemoglobinemia causing fatigue, dyspnea, dizziness, disturbed vision, shortness of breath, collapse and even death. This molecule also damages the liver, spleen, kidneys and central nervous system. This substance is a possible mutagen and is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is consumed in the production of aniline, which is a precursor to rubber chemicals, pesticides, dyes, explosives, and pharmaceuticals. Nitrobenzene is an organic compound with the chemical formula C6H5NO2. It is a water-insoluble pale yellow oil with an almond-like odor. It freezes to give greenish-yellow crystals. It is produced on a large scale from benzene as a precursor to aniline. In the laboratory, it is occasionally used as a solvent, especially for electrophilic reagents. Nitrobenzene is prepared by nitration of benzene with a mixture of concentrated sulfuric acid, water, and nitric acid. This mixture is sometimes called 'mixed acid.' The production of nitrobenzene is one of the most dangerous processes conducted in the chemical industry because of the exothermicity of the reaction ( delta H = 117 kJ/mol).",CHEMBL15750,,
+[I][C][=C][C][=C][C][=C][Ring1][=Branch1],Ic1ccccc1,Iodobenzene,-3.8,1,204.01,0,1,0,0.0,-3.01,SNHMUERNLJLMHN-UHFFFAOYSA-N,,,CHEMBL116296,,
+CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,Metolazone,-3.777,1,365.8420000000001,2,3,2,92.5,-3.78,AQCHWTWZEMGIFD-UHFFFAOYSA-N,4170.0,"This molecule is a quinazoline that consists of 1,2,3,4-tetrahydroquinazolin-4-one bearing additional methyl, 2-tolyl, sulfamyl and chloro substituents at positions 2, 3, 6 and 7 respectively. A quinazoline diuretic, with properties similar to thiazide diuretics. It has a role as a diuretic, an antihypertensive agent and an ion transport inhibitor. It is a member of quinazolines, an organochlorine compound and a sulfonamide.",CHEMBL878,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O][C][Branch1][C][N][=O],COc1ccccc1OCC(O)COC(N)=O,Methocarbamol,-1.4280000000000002,1,241.243,2,1,6,91.01,-0.985,GNXFOGHNGIVQEH-UHFFFAOYSA-N,4107.0,"This molecule is a commonly used, centrally acting muscle relaxant and has not been linked to instances of liver injury.",CHEMBL1201117,,
+CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,butachlor,-4.347,1,311.85300000000007,0,1,9,29.54,-4.19,HKPHPIREJKHECO-UHFFFAOYSA-N,31677.0,"This molecule is an aromatic amide that is 2-choro-N-(2,6-diethylphenyl)acetamide in which the amide nitrogen has been replaced by a butoxymethyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an aromatic amide, an organochlorine compound and a tertiary carboxamide. It is functionally related to a N-phenylacetamide.",CHEMBL1399036,,260790.0
+[O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],Oc1cccc(Cl)c1Cl,"2,3-Dichlorophenol",-3.144,1,163.003,1,1,0,20.23,-1.3,UMPSXRYVXUPCOS-UHFFFAOYSA-N,11334.0,"This molecule appears as brown crystals (from ligroin, benzene). Taste threshold concentration 0.00004 mg/L. Odor threshold concentration 0.03 mg/L. (NTP, 1992)",CHEMBL16656,,
+[C][C][C][C][=Branch1][C][=O][O][C],CCCC(=O)OC,Propyl butyrate,-1.1909999999999998,1,102.13299999999998,0,0,2,26.3,-1.92,UUIQMZJEGPQKFD-UHFFFAOYSA-N,12180.0,"This molecule appears as a clear colorless liquid. Flash point 57 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors heavier than air., This molecule is a fatty acid ester., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Myrtus communis, Peristeria elata, and other organisms with data available.",CHEMBL15859,,
+[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CCC(=O)Nc1ccc(Cl)c(Cl)c1,Propanil,-3.644,1,218.083,1,1,2,29.1,-3.0,LFULEKSKNZEWOE-UHFFFAOYSA-N,4933.0,This molecule appears as colorless to brown crystals. Non corrosive. Used as an herbicide.,CHEMBL1222498,,227897.0
+[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][C][Ring1][=N][=N][Ring2][Ring1][C],Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,Triamterene,-3.051,1,253.26900000000003,3,3,1,129.62,-2.404,FNYLWPVRPXGIIP-UHFFFAOYSA-N,5546.0,"This molecule appears as odorless yellow powder or crystalline solid. Melting point 316 °C. Almost tasteless at first and with a slightly bitter aftertaste. Acidified solutions give a blue fluorescence. Used as a diuretic drug., This molecule is a potassium-sparing diuretic widely used in the therapy of edema. This molecule has been linked to rare cases of clinically apparent drug induced liver disease., This molecule is pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. It has a role as a diuretic and a sodium channel blocker., This molecule is a potassium-sparing diuretic that is used in the management of hypertension. It works by promoting the excretion of sodium ions and water while decreasing the potassium excretion in the distal part of the nephron in the kidneys by working on the lumenal side. Since it acts on the distal nephron where only a small fraction of sodium ion reabsorption occurs, triamterene is reported to have limited diuretic efficacy. Due to its effects on increased serum potassium levels, triamterene is associated with a risk of producing hyperkalemia. Triamterene is a weak antagonist of folic acid, and a photosensitizing drug.   Triamterene was approved by the Food and Drug Administration in the U.S. in 1964. Currently, triamterene is used in the treatment of edema associated with various conditions as monotherapy and is approved for use with other diuretics to enhance diuretic and potassium-sparing effects. It is also found in a combination product with hydrochlorothiazide that is used for the management of hypertension or treatment of edema in patients who develop hypokalemia on hydrochlorothiazide alone., This molecule is a Potassium-sparing Diuretic. The physiologic effect of triamterene is by means of Decreased Renal K+ Excretion, and Increased Diuresis., This molecule is a pteridine derivative with potassium-sparing diuretic property. This molecule blocks the sodium-potassium exchange pump (Na-K-ATPase) in the luminal membrane of principal cells in the late distal tubule, cortical collecting tubule and collecting duct in the kidney. This reversible inhibition of the electrogenic sodium transport decreases the lumen-negative transepithelial potential difference and thus reduces the driving force for K+ movement into the tubular lumen resulting in the inhibition of sodium reabsorption in exchange for K+ and H+.",CHEMBL585,,
+[C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCC(=O)OCC,Ethyl hexanoate,-2.254,1,144.21399999999997,0,0,5,26.3,-2.35,SHZIWNPUGXLXDT-UHFFFAOYSA-N,31265.0,This molecule is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester.,,CCCCCC(=O)OCC,
+OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,chloralose,-1.887,1,309.529,3,2,2,88.38000000000001,-1.84,OJYGBLRPYBAHRT-UHFFFAOYSA-N,85991.0,"CID is 85991,compound_name is Glucochloralose,cid_paras is 85991,Molecular_Weight is 309.5,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 307.962121,Monoisotopic_Mass is 307.962121,Topological_Polar_Surface_Area is 88.4,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 285.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 6,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 187°C,Solubility is 4.44mg/mLat15°C",,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,
+[C][N][Branch1][#C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,Amitraz,-5.533,1,293.41400000000004,0,2,4,27.96,-5.47,QXAITBQSYVNQDR-UHFFFAOYSA-N,36324.0,"This molecule appears as white monoclinic crystals. Melting point 187-189 °F (86-87 °C). Insoluble in water. Used as an acaricide, insecticide and treatment of demodectic mange in dogs.",,Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,
+[C][O][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C],COc1nc(NC(C)C)nc(NC(C)C)n1,Prometon,-3.448,1,225.296,2,1,5,71.96000000000001,-2.478,ISEUFVQQFVOBCY-UHFFFAOYSA-N,4928.0,"This molecule is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which the one of the hydrogens of each amino group is substituted by an isopropyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine. It is functionally related to a 6-methoxy-1,3,5-triazine-2,4-diamine.",CHEMBL1486524,,
+[C][C][C][C][C][C][C][=C],CCCCCCC=C,1-Octene ,-3.073,1,112.216,0,0,5,0.0,-4.44,KWKAKUADMBZCLK-UHFFFAOYSA-N,8125.0,"This molecule appears as a colorless liquid. Flash point 70 °F. Insoluble in water and less dense (at about 6 lb / gal) than water. Hence floats on water. Vapors are heavier than air and may settle in depressions. Reported to biodegrade very slowly. Used in organic synthesis, surfactants, and plasticizers.",CHEMBL1376677,,
+[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],Cc1ccc(N)cc1,p-Methylaniline ,-1.954,1,107.156,1,1,0,26.02,-1.21,RZXMPPFPUUCRFN-UHFFFAOYSA-N,7813.0,"This molecule is a colorless solid. Melting point 44 °C (111 °F). Specific gravity 1.046. Vapor heavier than air. Produces toxic oxides of nitrogen during combustion. May be absorbed through the skin. Used in dyes, and in organic chemical manufacturing., This molecule is an aminotoluene in which the amino substituent is para to the methyl group.",CHEMBL58521,,30091.0
+Nc1nccs1 ,Nc1nccs1 ,aminothiazole,-1.226,1,100.146,1,1,0,38.91,-0.36,RAIPHJJURHTUIC-UHFFFAOYSA-N,2155.0,"This molecule appears as light brown crystals or brown granular solid. (NTP, 1992)",CHEMBL344760,,86999.0
+[C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C],c1ccccc1(OC(=O)NC),Metolcarb,-1.947,1,151.165,1,1,1,38.33,-1.803,SCWKRWCUMCMVPW-UHFFFAOYSA-N,,,CHEMBL2046815,,
+[C][C][C][C][Branch1][C][O][C][C],CCCC(O)CC,3-Hexanol,-1.324,1,102.177,1,0,3,20.23,-0.8,ZOCHHNOQQHDWHG-UHFFFAOYSA-N,12178.0,"This molecule is a hexanol in which the hydroxy group is at position 3. It has a role as a plant metabolite. It is a secondary alcohol and a hexanol., This molecule is a natural product found in Aloe africana, Carica papaya, and other organisms with data available.",CHEMBL46678,,
+c3ccc2c(O)c1ccccc1cc2c3 ,c3ccc2c(O)c1ccccc1cc2c3 ,9-anthrol,-4.148,1,194.233,1,3,0,20.23,-4.73,AUKRYONWZHRJRE-UHFFFAOYSA-N,10731.0,This molecule is an anthrol. It is a tautomer of an anthrone.,,Oc1c2ccccc2cc2ccccc12,
+[C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],Cc1ccc2cc3ccccc3cc2c1,2-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-6.96,GYMFBYTZOGMSQJ-UHFFFAOYSA-N,11936.0,This molecule is a natural product found in Pinellia ternata with data available.,CHEMBL1797266,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C],Cc1cccc(C)c1C,"1,2,3-Trimethylbenzene ",-3.312,1,120.195,0,1,0,0.0,-3.2,FYGHSUNMUKGBRK-UHFFFAOYSA-N,10686.0,"This molecule is a trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea. It has a role as a neurotoxin and a plant metabolite., This molecule is a natural product found in Ferulago nodosa, Vitis vinifera, and other organisms with data available.",CHEMBL1797279,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2],CNC(=O)Oc1ccc(N(C)C)c(C)c1,Aminocarb,-2.677,1,208.261,1,1,2,41.57,-2.36,IMIDOCRTMDIQIJ-UHFFFAOYSA-N,16247.0,"This molecule is a carbamate ester that is phenyl methylcarbamate substituted by a dimethylamino group at position 4 and a methyl group at position 3. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide and an agrochemical. It is a carbamate ester and a member of toluenes. It is functionally related to a methylcarbamic acid.",CHEMBL1079605,,
+[C][C][C][C][C][C][C][C][Branch1][C][C][O],CCCCCCCC(C)O,2-Nonanol,-2.387,1,144.258,1,0,6,20.23,-2.74,NGDNVOAEIVQRFH-UHFFFAOYSA-N,12367.0,"This molecule is a secondary alcohol that is nonane substituted by a hydroxy group at position 2. It has a role as a volatile oil component, a pheromone, a plant metabolite, a flavouring agent, a bacterial metabolite and a rat metabolite. It is a secondary alcohol and a nonanol.",CHEMBL454517,,
+[C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,Methyldymron,-3.863,1,268.36,1,2,3,32.34,-3.35,FMINYZXVCTYSNY-UHFFFAOYSA-N,92326.0,This molecule is a member of ureas.,,CN(C(=O)NC(C)(C)c1ccccc1)c1ccccc1,
+[C][C][C][C][=Branch1][C][=O][C][C],CCCC(=O)CC,3-Hexanone,-1.266,1,100.161,0,0,3,17.07,-0.83,PFCHFHIRKBAQGU-UHFFFAOYSA-N,11509.0,"This molecule is a dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, a human xenobiotic metabolite, an insect attractant, a plant metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of a hexane., This molecule is a natural product found in Coffea arabica, Monascus purpureus, and Homo sapiens with data available.",CHEMBL3184187,,
+Oc1c(Br)cc(C#N)cc1Br ,Oc1c(Br)cc(C#N)cc1Br ,bromoxynil,-3.793,1,276.915,1,1,0,44.02,-3.33,UPMXNNIRAGDFEH-UHFFFAOYSA-N,15531.0,This molecule is a colorless solid. Melting point 382-384 °F (194-195 °C). Sublimes at 275 °F (135 °C) under pressure of 0.15 mmHg. Used as a herbicide.,CHEMBL453905,,
+Clc1ccc(cc1Cl)c2ccccc2 ,Clc1ccc(cc1Cl)c2ccccc2 ,"3,4-PCB",-5.223,1,223.102,0,2,1,0.0,-6.39,ZGHQUYZPMWMLBM-UHFFFAOYSA-N,18102.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(-c2ccccc2)cc1Cl,
+[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,Mefenacet,-4.504,1,298.367,0,3,4,42.43000000000001,-4.873,XIGAUIHYSDTJHW-UHFFFAOYSA-N,91716.0,This molecule is a member of benzothiazoles and a tertiary carboxamide. It has a role as an antimitotic and a herbicide.,CHEMBL1592324,,
+Oc1cccc2ncccc12 ,Oc1cccc2ncccc12 ,5-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.54,GYESAYHWISMZOK-UHFFFAOYSA-N,135441757.0,This molecule is a monohydroxyquinoline.,CHEMBL589127,,
+[C][C][=C][Branch1][#Branch1][S][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=C(SCCO1)C(=O)Nc2ccccc2,Carboxin,-2.927,1,235.308,1,2,2,38.33,-3.14,GYSSRZJIHXQEHQ-UHFFFAOYSA-N,21307.0,This molecule appears as off-white crystals. Systemic fungicide and seed protectant.,CHEMBL1231667,,
+CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,Ethoxyzolamide,-3.085,1,258.324,1,2,3,82.28,-3.81,OUZWUKMCLIBBOG-UHFFFAOYSA-N,3295.0,"This molecule is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, a diuretic and an antiglaucoma drug. It is a member of benzothiazoles and a sulfonamide., This molecule is a sulfonamide used as diuretic and in glaucoma. It inhibits carbonic anhydrase activity in proximal renal tubules to decrease reabsorption of water, sodium, potassium, bicarbonate. Its pharmacological activity thus confers the risk for hypokalemia., This molecule is a sulfonamide and carbonic anhydrase (CA) inhibitor with diuretic and anti-glaucoma activity. In the eye, ethoxzolamide inhibits CA, thereby decreasing the secretion of aqueous humor. This may relieve intraocular pressure. Also, this agent prevents reabsorption of bicarbonate and sodium in the proximal convoluted tubule thereby producing a mild diuresis.",CHEMBL18,,
+[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,Pentachlorophenol,-4.835,1,266.338,1,1,0,20.23,-4.28,IZUPBVBPLAPZRR-UHFFFAOYSA-N,992.0,"This molecule is a manufactured chemical that does not occur naturally. Pure pentachlorophenol exists as colorless crystals. Impure pentachlorophenol (the form usually found at hazardous waste sites) is dark gray to brown and exists as dust, beads, or flakes. Humans are usually exposed to impure pentachlorophenol (also called technical grade pentachlorophenol). This molecule was widely used as a pesticide and wood preservative. Since 1984, the purchase and use of pentachlorophenol has been restricted to certified applicators. It is no longer available to the general public. It is still used industrially as a wood preservative for utility poles, railroad ties, and wharf pilings.",CHEMBL75967,,43485.0
+[Cl][C][Br],ClCBr,Bromochloromethane,-1.519,1,129.384,0,0,0,0.0,-0.89,JPOXNPPZZKNXOV-UHFFFAOYSA-N,6333.0,This molecule appears as a clear colorless liquid with a sweet chloroform-like odor. Denser than water (density 1.991 g / cm3) and insoluble in water. Hence sinks in water. Boiling point 68 °C. Vapors may cause illness if inhaled. Nonflammable. When exposed to high temperatures may emit toxic fumes. Used as a fire extinguishing agent.,CHEMBL346918,,
+CCC1(CC)C(=O)NC(=O)N(C)C1=O ,CCC1(CC)C(=O)NC(=O)N(C)C1=O ,metharbital,-1.658,1,198.222,1,1,2,66.48,-2.23,FWJKNZONDWOGMI-UHFFFAOYSA-N,4099.0,This molecule is an organic molecular entity.,CHEMBL450,,
+CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,deoxycorticosterone acetate,-4.472,1,372.5050000000002,0,4,3,60.440000000000005,-4.63,VPGRYOFKCNULNK-UHFFFAOYSA-N,,,,CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,
+NC(=O)NCc1ccccc1 ,NC(=O)NCc1ccccc1 ,benzylurea,-1.509,1,150.18099999999998,2,1,2,55.120000000000005,-0.95,RJNJWHFSKNJCTB-UHFFFAOYSA-N,,,CHEMBL1878784,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2],CN(C)C(=O)Nc1ccc(C)c(Cl)c1,Chlortoluron,-3.048,1,212.68,1,1,1,32.34,-3.483,JXCGFZXSOMJFOA-UHFFFAOYSA-N,27375.0,"This molecule is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by two methyl groups while the other is substituted by a 3-chloro-4-methylphenyl group. A herbicide that is non-toxic to honeybees but moderately toxic to mammals, birds, earthworms and most aquatic organisms. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is a member of monochlorobenzenes and a member of phenylureas.",CHEMBL1900581,,
+[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,Linuron,-3.5810000000000004,1,249.097,1,1,2,41.57,-3.592,XKJMBINCVNINCA-UHFFFAOYSA-N,9502.0,This molecule appears as colorless crystals. Non corrosive. Used as an herbicide.,CHEMBL448213,,
+[O][C][C][C][C][C][C][C][Ring1][#Branch1],OC1CCCCCC1,Cycloheptanol,-1.7,1,114.188,1,1,0,20.23,-0.88,QCRFMSUKWRQZEM-UHFFFAOYSA-N,10399.0,"CID is 10399,compound_name is Cycloheptanol,cid_paras is 10399,Molecular_Weight is 114.19,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 114.104465066,Monoisotopic_Mass is 114.104465066,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 53.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL503332,,
+CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,Thiamphenicol,-1.936,1,356.2270000000001,3,1,6,103.70000000000002,-2.154,OTVAEFIXJLOWRX-UHFFFAOYSA-N,27200.0,This molecule is a sulfone and a monocarboxylic acid amide. It has a role as an immunosuppressive agent and an antimicrobial agent.,CHEMBL315338,,
+CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,thiopental,-2.96,1,242.344,2,1,4,58.2,-3.36,IUJDSEJGGMCXSG-UHFFFAOYSA-N,3000715.0,"This molecule is a barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as an anticonvulsant, a sedative, an environmental contaminant, a xenobiotic, a drug allergen and an intravenous anaesthetic. It is functionally related to a 2-thiobarbituric acid. It is a conjugate acid of a thiopental(1-).",CHEMBL441,,
+CC(=O)Nc1nnc(s1)S(N)(=O)=O ,CC(=O)Nc1nnc(s1)S(N)(=O)=O ,acetazolamide,-0.7929999999999999,1,222.251,2,1,2,115.04,-2.36,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+Oc1ccc(cc1)N(=O)=O,Oc1ccc(cc1)N(=O)=O,p-Nitrophenol,-2.318,1,139.11,1,1,1,63.37,-0.74,BTJIUGUIPKRLHP-UHFFFAOYSA-N,980.0,This molecule appears as a white to light yellow crystalline solid. Contact may severely irritate skin and eyes. Poisonous by ingestion and moderately toxic by skin contact.,CHEMBL14130,,
+[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][C][Branch1][Branch1][C][=C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl],ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,Aldrin,-5.511,1,364.914,0,4,0,0.0,-6.307,QBYJBZPUGVGKQQ-UHFFFAOYSA-N,2087.0,"These molecules are insecticides with similar chemical structures. They are discussed together in this fact sheet because aldrin quickly breaks down to dieldrin in the body and in the environment. Pure aldrin and dieldrin are white powders with a mild chemical odor. The less pure commercial powders have a tan color. Neither substance occurs naturally in the environment From the 1950s until 1970, aldrin and dieldrin were widely used pesticides for crops like corn and cotton. Because of concerns about damage to the environment and potentially to human health, EPA banned all uses of aldrin and dieldrin in 1974, except to control termites. In 1987, EPA banned all uses.",CHEMBL195953,,118730.0
+[C][C][C][O][C][Ring1][Branch1],C1CCOC1,Tetrahydrofurane ,-0.62,2,72.107,0,1,0,9.23,0.49,WYURNTSHIVDZCO-UHFFFAOYSA-N,8028.0,"This molecule appears as a clear colorless liquid with an ethereal odor. Less dense than water. Flash point 6 °F. Vapors are heavier than air., This molecule is a cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. It has a role as a polar aprotic solvent. It is a member of oxolanes, a saturated organic heteromonocyclic parent, a cyclic ether and a volatile organic compound., This molecule is a natural product found in Castanopsis cuspidata and Coffea arabica with data available.",CHEMBL276521,,
+Nc1ccccc1N(=O)=O,Nc1ccccc1N(=O)=O,o-Nitroaniline,-2.277,1,138.126,1,1,1,69.16,-1.96,DPJCXCZTLWNFOH-UHFFFAOYSA-N,6946.0,"This molecule is an orange solid with a musty odor. Sinks and mixes slowly with water. (USCG, 1999)",CHEMBL274009,,4837.0
+[Cl][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,"2,2',3,3'-PCB",-6.079,1,291.992,0,2,1,0.0,-7.28,VTLYHLREPCPDKX-UHFFFAOYSA-N,38040.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1cccc(-c2cccc(Cl)c2Cl)c1Cl,
+CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,phenylbutazone,-4.0760000000000005,1,308.38100000000003,0,3,5,40.620000000000005,-3.81,VYMDGNCVAMGZFE-UHFFFAOYSA-N,4781.0,"This molecule appears as odorless white or off-white crystalline powder. Tasteless at first, but slightly bitter aftertaste. pH (aqueous solution) 8.2. (NTP, 1992)",CHEMBL101,,
+Cc1c(cccc1N(=O)=O)N(=O)=O,Cc1c(cccc1N(=O)=O)N(=O)=O,"2,6-Dinitrotoluene",-2.553,1,182.135,0,1,2,86.28,-3.0,XTRDKALNCIHHNI-UHFFFAOYSA-N,11813.0,"This molecule appears as yellow to red solid or heated liquid with a slight odor. Solidifies in cool water. Solid and liquid sink in water. (USCG, 1999)",CHEMBL1328508,,242552.0
+[C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,Progesterone,-4.17,1,314.46900000000005,0,4,1,34.14,-4.42,RJKFOVLPORLFTN-UHFFFAOYSA-N,4920.0,This molecule is a corticosteroid hormone.,CHEMBL125608,,
+[C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][Cl][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][Branch1][Ring1][C][C][C][C],CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,Chlorazine,-3.663,1,257.76899999999995,0,1,6,45.150000000000006,-4.4110000000000005,QHXDTLYEHWXDSO-UHFFFAOYSA-N,,,,CCN(CC)c1nc(Cl)nc(N(CC)CC)n1,
+ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,captafol,-4.365,1,349.06600000000014,0,2,3,37.38,-5.4,JHRWWRDRBPCWTF-UHFFFAOYSA-N,17038.0,"This molecule is a white crystalline solid with a slight, but pungent odor. Mp: 162 °C. Practically insoluble in water. Only slightly soluble in organic solvents. Technical captafol is a wettable light tan powder that is used as a fungicide. Inhaled dust irritates the respiratory tract. Irritates skin and damages eyes. Acute oral toxicity in humans is low. Not persistent in the environment (decomposes with a half-life of 11 days in the soil). Highly toxic to fish and other aquatic organisms.",CHEMBL1893263,,
+[C][Branch1][C][Br][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch2],c1(Br)c(Br)cc(Br)cc1,"1,2,4-tribromobenzene",-5.144,1,314.802,0,1,0,0.0,-4.5,FWAJPSIPOULHHH-UHFFFAOYSA-N,,,CHEMBL3182885,,
+OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,Oxazepam,-3.517,1,286.718,2,3,1,61.690000000000005,-3.952,ADIMAYPTOBDMTL-UHFFFAOYSA-N,4616.0,"This molecule appears as odorless creamy-white to pale-yellow powder or white crystalline solid. Bitter taste. pH (2% aqueous suspension) 4.8-7. (NTP, 1992), This molecule is an orally available benzodiazepine used in the therapy of anxiety and acute alcohol withdrawal syndromes. As with most benzodiazepines, oxazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from oxazepam has not been reported and must be very rare, if it occurs at all., This molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an organochlorine compound., This molecule is an intermediate-acting, 3-hydroxybenzodiazepine used in the treatment of alcohol withdrawal and anxiety disorders. This molecule, like related 3-hydroxybenzodiazepine [lorazepam], is considered less susceptible to pharmacokinetic variability based on patient-specific factors (e.g. age, liver disease) - this feature is advantageous as compared to other benzodiazepines, and is likely owing in part to oxazepam's relatively simple metabolism. It is an active metabolite of both [diazepam] and [temazepam] and undergoes very little biotransformation following absorption, making it unlikely to participate in pharmacokinetic interactions., This molecule is a Benzodiazepine., This molecule is a synthetic benzodiazepine derivative with anxiolytic and sedative hypnotic properties. Although the mechanism of action has not been fully elucidated, oxazepam appears to enhance gamma-aminobutyric acid (GABA) receptor affinity for GABA, thereby prolonging synaptic actions of GABA., This molecule is only found in individuals that have used or taken this drug. It is an intermediate-acting benzodiazepine used to treat alcohol withdrawal and anxiety disorders. Similar to other benzodiazepines, oxazepam exerts its anxiolytic effects by potentiating the effect of gamma-aminobutyric acid (GABA) on GABA-A receptors through a cooperative mechanism of action. GABA receptors are ionotropic chloride-linked channel receptors that produce inhibitory postsynaptic potentials. When activated by GABA, the GABA receptor/chloride ionophore complex undergoes a conformational change that allows the passage of chloride ions through the channel. Benzodiazepines are believed to exert their effect by increasing the effect of GABA at its receptor. Benzodiazepine binding increases chloride conductance in the presence of GABA by increasing the frequency at which the channel opens. In contrast, barbiturates increase chloride conductance in the presence of GABA by prolonging the time in which the channel remains open. There are 18 subtypes of the GABA receptor subunits. The &alpha;<sub>2</sub> subunit of the &alpha;<sub>2</sub>&beta;<sub>3</sub>&gamma;<sub>2</sub> receptor complex is thought to mediate anxiolytic effects while the &alpha;<sub>1</sub> subunit of the &alpha;<sub>1</sub>&beta;<sub>2</sub>&gamma;<sub>2</sub> receptor complex is thought to mediate sedative, anticonvulsant and anterograde amnesia effects. This molecule is also the metabolite of other benzodiazpines.",CHEMBL568,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][C][=C],O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,Secobarbital,-2.415,1,238.28699999999995,2,1,5,75.27000000000001,-2.356,KQPKPCNLIDLUMF-UHFFFAOYSA-N,5193.0,"These molecules is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups. It has a role as an anaesthesia adjuvant, a GABA modulator and a sedative. It is functionally related to a barbituric acid. It is a conjugate acid of a secobarbital (1-).",CHEMBL447,,
+[C][Branch1][C][O][=C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][O],c1(O)c(C)ccc(C(C)C)c1,Carvacrol,-3.224,1,150.22099999999998,1,1,1,20.23,-2.08,RECUKUPTGUEGMW-UHFFFAOYSA-N,10364.0,"This molecule is a phenol that is a natural monoterpene derivative of cymene. An inhibitor of bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1). It has a role as a volatile oil component, a flavouring agent, an antimicrobial agent, an agrochemical and a TRPA1 channel agonist. It is a member of phenols, a p-menthane monoterpenoid and a botanical anti-fungal agent. It derives from a hydride of a p-cymene.",CHEMBL281202,,
+[C][S][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O],C1SC(=S)NC1(=O),rhodanine,-0.396,1,133.197,1,1,0,29.1,-1.77,KIWUVOGUEXMXSV-UHFFFAOYSA-N,1201546.0,This molecule appears as light yellow crystals. Density 0.868 g / cm3. Melting point 168.5 °C. May explode on rapid heating.,CHEMBL224633,,140039.0
+Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,Morin,-2.7310000000000003,1,302.23800000000006,5,3,1,131.36,-3.083,YXOLAZRVSSWPPT-UHFFFAOYSA-N,5281670.0,"This molecule is a pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has a role as an antioxidant, a metabolite, an antihypertensive agent, a hepatoprotective agent, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent, an antibacterial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an angiogenesis modulating agent. It is a pentahydroxyflavone and a 7-hydroxyflavonol., This molecule is a natural product found in Lotus ucrainicus, Psidium guajava, and other organisms with data available.",CHEMBL28626,,
+[Cl][C][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][Branch2][Cl][C][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Ring1][N][Ring1][#Branch2][Cl],ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,Kepone,-5.112,1,490.6390000000001,0,6,0,17.07,-5.259,LHHGDZSESBACKH-UHFFFAOYSA-N,299.0,"These molecules are two separate, but chemically similar, manufactured insecticides that do not occur naturally in the environment. Mirex is a white crystalline solid, and chlordecone is a tan-white crystalline solid. Both chemicals are odorless. These molecules have not been manufactured or used in the United States since 1978. Mirex was used to control fire ants, and as a flame retardant in plastics, rubber, paint, paper, and electrical goods from 1959 to 1972. Chlordecone was used as an insecticide on tobacco, ornamental shrubs, bananas, and citrus trees, and in ant and roach traps. Mirex was sold as a flame retardant under the trade name Dechlorane, and chlordecone was also known as Kepone. Use of trade names is for identification only and does not imply endorsement by the Agency for Toxic Substances and Disease Registry, the Public Health Service, or the U.S. Department of Health and Human Services.",CHEMBL462576,,171013.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C],CCN(CC)C(=S)SSC(=S)N(CC)CC,Disulfiram,-3.862,1,296.5520000000001,0,0,4,6.48,-4.86,AUZONCFQVSMFAP-UHFFFAOYSA-N,3117.0,"This molecule appears as odorless or almost odorless white or almost white to tan powder. Unpleasant taste with metallic or garlic aftertaste. pH of a solution obtained by shaking 1 g with 30 mL of water is 6 to 8. (NTP, 1992)",CHEMBL964,,
+[C][C][C][C][C][C][Ring1][=Branch1],C1CCCCC1,Cyclohexane,-2.477,2,84.162,0,1,0,0.0,-3.1,XDTMQSROBMDMFD-UHFFFAOYSA-N,8078.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Used to make nylon, as a solvent, paint remover, and to make other chemicals. Flash point -4 °F. Density 6.5 lb / gal (less than water) and insoluble in water. Vapors heavier than air., This molecule is an alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon. It has a role as a non-polar solvent. It is a cycloalkane and a volatile organic compound., This molecule is a natural product found in Helichrysum odoratissimum, Terminalia chebula, and other organisms with data available., This molecule is found in kohlrabi. Diluent in colour additive mixtures for food use. This molecule has been shown to exhibit beta-oxidant, anti-nociceptive and antibiotic functions (A7840, A7841, A7842). This molecule belongs to the family of Cycloalkanes. These are alkanes containing one or more rings of carbon atoms.",CHEMBL15980,,
+[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][Cl][C][Branch1][C][Cl][C][=Branch1][=N][=C][Branch1][C][Cl][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][Cl][Cl],ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,Dienochlor,-7.848,1,474.64,0,2,1,0.0,-7.278,LWLJUMBEZJHXHV-UHFFFAOYSA-N,16686.0,This molecule is an organochlorine compound.,CHEMBL1355965,,
+[C][N][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C],CN(C)C=Nc1ccc(Cl)cc1C,chlordimeform,-3.164,1,196.681,0,1,2,15.6,-2.86,STUSTWKEFDQFFZ-UHFFFAOYSA-N,22544.0,"This molecule is a carboxamidine, a formamidine insecticide, a formamidine acaricide and a member of monochlorobenzenes. It has a role as an antifeedant.",CHEMBL3186141,,
+[C][C][C][C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,Equilenin,-3.927,1,266.34,1,4,0,37.3,-5.24,PDRGHUMCVRDZLQ-UHFFFAOYSA-N,,,,CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O,
+[C][C][C][C][C][C][C][C][O],CCCCCCCCO,1-Octanol,-2.105,1,130.23100000000002,1,0,6,20.23,-2.39,KBPLFHHGFOOTCA-UHFFFAOYSA-N,957.0,"This molecule appears as a clear colorless liquid with a penetrating aromatic odor. Insoluble in water and floats on water. Vapors heavier than air. Vapors may irritate the eyes, nose, and respiratory system., This molecule is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite. It is an octanol and a primary alcohol., This molecule has been used in trials studying the treatment of Essential Tremor., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Vitis rotundifolia, and other organisms with data available.",CHEMBL26215,,
+[C][C][S][C][C],CCSCC,Diethyl sulfide,-1.598,1,90.191,0,0,2,0.0,-1.34,LJSQFQKUNVCTIA-UHFFFAOYSA-N,9609.0,This molecule appears as a colorless oily liquid with a garlic-like odor. Less dense than water. Vapors heavier than air. May irritate skin and eyes. Used to make other chemicals.,CHEMBL117181,,
+[Cl][C][C][Cl],ClCCCl,"1,2-Dichloroethane",-1.374,1,98.96,0,0,1,0.0,-1.06,WSLDOOZREJYCGB-UHFFFAOYSA-N,11.0,"This molecule is a manufactured chemical that is not found naturally in the environment. It is a clear liquid and has a pleasant smell and sweet taste. The most common use of 1,2-dichloroethane is in the production of vinyl chloride which is used to make a variety of plastic and vinyl products including polyvinyl chloride (PVC) pipes, furniture and automobile upholstery, wall coverings, housewares, and automobile parts. It is also used to as a solvent and is added to leaded gasoline to remove lead.",CHEMBL16370,,
+[C][C][C][Branch1][C][C][Branch1][C][C][Cl],CCC(C)(C)Cl,2-Chloro-2-methylbutane,-2.278,1,106.596,0,0,1,0.0,-2.51,CRNIHJHMEQZAAS-UHFFFAOYSA-N,,,,CCC(C)(C)Cl,
+[Cl][C][C][Br],ClCCBr,1-Chloro-2-bromoethane,-1.7380000000000002,1,143.411,0,0,1,0.0,-1.32,IBYHHJPAARCAIE-UHFFFAOYSA-N,7849.0,"This molecule is a clear colorless liquid with a sweet chloroform-like odor. (NTP, 1992)",CHEMBL160255,,
+Nc1ccc(cc1)N(=O)=O,Nc1ccc(cc1)N(=O)=O,p-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.37,TYMLOMAKGOJONV-UHFFFAOYSA-N,7475.0,"This molecule is a yellow solid with a mild odor. Sinks in water. (USCG, 1999)",CHEMBL14282,,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][O][C][Ring1][=Branch2][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,Lactose,1.071,1,342.297,8,2,4,189.53,-0.244,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,RTI 2,-3.125,1,268.32,0,3,2,49.330000000000005,-2.86,ISMYLNZMKJLINI-UHFFFAOYSA-N,15221249.0,"cid is 15221249,compound_name is 2,9-Diethyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one,cid_paras is 15221249,Molecular_Weight is 268.31,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 268.13241115,Monoisotopic_Mass is 268.13241115,Topological_Polar_Surface_Area is 49.3,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 362,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCN1C(=O)c2cccnc2N(CC)c2ncccc21,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1ccccc1,Chlorobenzene,-2.975,1,112.55899999999995,0,1,0,0.0,-2.38,MVPPADPHJFYWMZ-UHFFFAOYSA-N,7964.0,"This molecule is a colorless, flammable liquid with an aromatic, almond-like odor. Some of it will dissolve in water, but it readily evaporates into air. It does not occur naturally in the environment. This molecule production in the United States has declined by more than 60% from its peak in 1960. It was used in the past to make other chemicals, such as phenol and DDT. Now chlorobenzene is used as a solvent for some pesticide formulations, to degrease automobile parts, and as a chemical intermediate to make several other chemicals.",CHEMBL16200,,
+[C][C][C][C][C][C][C][C][=C],CCCCCCCC=C,1-Nonene ,-3.427,1,126.243,0,0,6,0.0,-5.05,JRZJOMJEPLMPRA-UHFFFAOYSA-N,31285.0,"This molecule is a colorless liquid with an odor of gasoline. Floats on water. Flammable, irritating vapor is produced.",,C=CCCCCCCC,
+[Br][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],Brc1ccc(I)cc1,p-Bromoiodobenzene,-4.754,1,282.90599999999995,0,1,0,0.0,-4.56,UCCUXODGPMAHRL-UHFFFAOYSA-N,,,,Brc1ccc(I)cc1,
+[C][C][C][Branch1][C][C][Branch1][C][O][C][C],CCC(C)(O)CC,3-Methyl-3-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.36,FRDAATYAJDYRNW-UHFFFAOYSA-N,6493.0,"CID is 6493,compound_name is 3-Methyl-3-pentanol,cid_paras is 6493,Molecular_Weight is 102.17,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 102.104465066,Monoisotopic_Mass is 102.104465066,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 46.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Clearlightyellowliquid;[Sigma-AldrichMSDS]",CHEMBL506184,,
+[C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCc1ccccc1,Pentylbenzene,-3.899,1,148.249,0,1,4,0.0,-4.64,PWATWSYOIIXYMA-UHFFFAOYSA-N,10864.0,This molecule is a member of benzenes.,,CCCCCc1ccccc1,
+NC(=O)NC1NC(=O)NC1=O ,NC(=O)NC1NC(=O)NC1=O ,allantoin,0.652,1,158.117,4,1,1,113.32,-1.6,POJWUDADGALRAB-UHFFFAOYSA-N,204.0,"This molecule is an imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a member of ureas and an imidazolidine-2,4-dione. It is functionally related to a hydantoin. It is a tautomer of a 1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea.",CHEMBL593429,,
+[O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,Glafenine,-5.052,1,372.80800000000016,3,3,6,91.68,-4.571000000000001,GWOFUCIGLDBNKM-UHFFFAOYSA-N,3474.0,"This molecule is a carboxylic ester that is 2,3-dihydroxypropyl anthranilate in which the amino group is substituted by a 7-chloroquinolin-4-yl group. A non-steroidal anti-inflammatory drug, glafenine and its hydrochloride salt were used for the relief of all types of pain, but high incidence of anaphylactic reactions resulted in their withdrawal from the market. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an inhibitor. It is an organochlorine compound, a secondary amino compound, a glycol, a carboxylic ester and an aminoquinoline. It is functionally related to a glycerol and an anthranilic acid.",CHEMBL146095,,
+[Cl][C][Branch1][C][Cl][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,DDD,-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2,AHJKRLASYNVKDZ-UHFFFAOYSA-N,6294.0,"This molecule appears as a colorless crystalline solid. Insoluble in water and sinks in water. Toxic by inhalation, skin absorption or ingestion. Used as a pesticide.",CHEMBL196590,,118651.0
+CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,testosterone acetate,-4.449,1,330.4680000000001,0,4,1,43.370000000000005,-5.184,DJPZSBANTAQNFN-UHFFFAOYSA-N,,,CHEMBL346277,,
+[Cl][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Clc1cccc2ccccc12,1-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-3.93,JTPNRXUCIXHOKM-UHFFFAOYSA-N,7003.0,"This molecule is a clear colorless to amber oily viscous liquid. (NTP, 1992)",CHEMBL195338,,
+CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,RTI 19,-4.007,1,252.31699999999995,0,3,1,23.55,-4.749,IUMRYNUBZSCOQG-UHFFFAOYSA-N,,,CHEMBL74240,,
+[C][C][C][C][C][Branch1][C][C][O],CCCCC(C)O,2-Hexanol,-1.324,1,102.17699999999998,1,0,3,20.23,-0.89,QNVRIHYSUZMSGM-UHFFFAOYSA-N,12297.0,"This molecule is a hexanol in which the hydroxy group is at position 2. It has a role as a semiochemical, a plant metabolite and a human metabolite. It is a secondary alcohol and a hexanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Etlingera elatior, Cedronella canariensis, and other organisms with data available.",CHEMBL45425,,
+[C][C][C][C][C][C][C][C][Ring1][Branch1],CCCC1CCCC1,Propylcyclopentane,-3.16,1,112.216,0,1,2,0.0,-4.74,KDIAMAVWIJYWHN-UHFFFAOYSA-N,16270.0,This molecule is a natural product found in Tuber borchii with data available.,,CCCC1CCCC1,
+[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)c1cncn1C(C)c2ccccc2,Etomidate,-3.359,1,244.294,0,2,4,44.12,-4.735,NPUKDXXFDDZOKR-UHFFFAOYSA-N,36339.0,This molecule is a member of imidazoles.,CHEMBL23731,,9337.0
+[O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Oc1ccc(Cl)c(Cl)c1,"3,4-Dichlorophenol",-3.352,1,163.003,1,1,0,20.23,-1.25,WDNBURPWRNALGP-UHFFFAOYSA-N,7258.0,"This molecule appears as needles (from benzene, petroleum ether) or light brown and yellow crystals. Odor threshold 100 micrograms/liter. Taste threshold 0.3 micrograms/liter in water. (NTP, 1992)",CHEMBL1549385,,
+[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Cypermethrin,-6.775,1,416.30400000000014,0,3,6,59.32000000000001,-8.017000000000001,KAATUXNTWXVJKI-UHFFFAOYSA-N,2912.0,"This molecule is a carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical and a molluscicide. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It is functionally related to a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.",CHEMBL373204,,
+[C][=C][C][=C][O][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],c2ccc1ocnc1c2,Benzoxazole,-2.214,2,119.12299999999998,0,2,0,26.03,-1.16,BCMCBBGGLRIHSE-UHFFFAOYSA-N,9228.0,"This molecule is a benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5. It is a mancude organic heterobicyclic parent and a member of This molecules., This molecule is a natural product found in Camellia sinensis with data available.",CHEMBL451894,,
+[C][C][C][C][C][O],CCCCCO,1-Pentanol,-1.042,1,88.14999999999999,1,0,3,20.23,-0.6,AMQJEAYHLZJPGS-UHFFFAOYSA-N,6276.0,"This molecule appears as a colorless liquid with a mild to moderately strong odor. Less dense than water. Flash point 91 °F. Boiling point 280 °F. Vapors heavier than air. Moderately toxic by ingestion. Vapors may irritate skin and eyes. Used as a solvent and to make other chemicals., This molecule is an alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. It has a role as a plant metabolite. It is an alkyl alcohol, a primary alcohol, a pentanol and a short-chain primary fatty alcohol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Zingiber mioga, Geum heterocarpum, and other organisms with data available.",CHEMBL14568,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)c1ccccc1,"N,N-Diethylaniline",-3.16,1,149.237,0,1,3,3.24,-3.03,GGSUCNLOZRCGPQ-UHFFFAOYSA-N,7061.0,"This molecule appears as a colorless to yellow liquid with a fishlike odor, that is strongly corrosive. Irritating to skin, eyes and mucous membranes and moderately toxic by inhalation, absorption and ingestion. Flash point 185 °F. Used in dyes and in the production of organic chemicals.",CHEMBL252071,,
+[F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],Fc1cccc(F)c1,"1,3-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-2.0,UEMGWPRHOOEKTA-UHFFFAOYSA-N,9741.0,This molecule is a difluorobenzene carrying fluoro groups at positions 1 and 3.,,Fc1cccc(F)c1,
+ClCCC#N ,ClCCC#N ,3-chloropropionitrile,-0.522,1,89.525,0,0,1,23.79,-0.29,GNHMRTZZNHZDDM-UHFFFAOYSA-N,10963.0,"This molecule is a colorless liquid with a characteristic acrid odor. Used in pharmaceutical and polymer synthesis. (EPA, 1998)",CHEMBL1451739,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)Cc1ccccc1,t-Pentylbenzene,-3.867,1,148.249,0,1,1,0.0,-4.15,CJGXJKVMUHXVHL-UHFFFAOYSA-N,,,,CC(C)(C)Cc1ccccc1,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,5-Ethyl-5-phenylbarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322,DDBREPKUVSBGFI-UHFFFAOYSA-N,4763.0,"This molecule appears as odorless white crystalline powder or colorless crystals. A saturated aqueous solution is acid to litmus (approximately pH 5). Slightly bitter taste. (NTP, 1992)",CHEMBL40,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][I],Clc1ccccc1I,o-Chloroiodobenzene,-4.384,1,238.455,0,1,0,0.0,-3.54,MPEOPBCQHNWNFB-UHFFFAOYSA-N,,,,Clc1ccccc1I,
+[C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],c2ccc1[nH]nnc1c2,Benzotriazole,-2.21,2,119.127,1,2,0,41.57,-0.78,QRUDEWIWKLJBPS-UHFFFAOYSA-N,7220.0,"This molecule appears as white to light tan crystals or white powder. No odor. (NTP, 1992), This molecule is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as an environmental contaminant and a xenobiotic.",CHEMBL84963,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][O][=Ring1][#Branch1],CNC(=O)Oc1cccc2CC(C)(C)Oc12,Carbofuran,-3.05,1,221.256,1,2,1,47.56,-2.8,DUEPRVBVGDRKAG-UHFFFAOYSA-N,2566.0,"This molecule is an odorless white crystalline solid. Contact with skin may burn skin and eyes. When exposed to heat or flames it may emit toxic oxides of nitrogen. It is toxic by inhalation, skin contact, and/ or ingestion. It is used as a pesticide.",CHEMBL416081,,21659.0
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O],Cc1cccc(C)c1O,"2,6-Dimethylphenol",-2.589,1,122.167,1,1,0,20.23,-1.29,NXXYKOUNUYWIHA-UHFFFAOYSA-N,11335.0,"This molecule is a colorless to off-white crystalline solid with a sweet tarry odor. Odor threshold concentration: 0.4 mg/L. (NTP, 1992), This molecule is a hydroxytoluene., This molecule is a natural product found in Coffea arabica with data available., This molecule is found in alcoholic beverages. This molecule is present in whisky and coffee. This molecule is a flavouring ingredient. This molecule belongs to the family of Ortho Cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.",CHEMBL30106,,
+[C][C][Branch1][C][C][C][Branch1][C][C][O],CC(C)C(C)O,3-Methyl-2-butanol,-0.954,1,88.14999999999999,1,0,1,20.23,-0.18,MXLMTQWGSQIYOW-UHFFFAOYSA-N,11732.0,"This molecule is a secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3. It has a role as a polar solvent and a plant metabolite. It derives from a hydride of an isopentane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia and Vitis vinifera with data available.",CHEMBL443470,,
+[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccccc1C(O)c2ccccc2,benzhydrol,-3.033,1,184.238,1,2,2,20.23,-2.55,QILSFLSDHQAZET-UHFFFAOYSA-N,7037.0,"This molecule is a secondary alcohol that is diphenylmethane which carries a hydroxy group at position 1. It has a role as a rat metabolite, a bacterial xenobiotic metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a secondary alcohol and a member of benzyl alcohols. It derives from a hydride of a diphenylmethane.",CHEMBL2386190,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCCCCC(=O)OC,Methyl decanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-4.69,YRHYCMZPEVDGFQ-UHFFFAOYSA-N,8050.0,This molecule is a fatty acid methyl ester and a decanoate ester.,CHEMBL2137647,,
+COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,Dicapthon,-4.188,1,297.656,0,1,5,70.83000000000001,-4.31,OTKXWJHPGBRXCR-UHFFFAOYSA-N,,,CHEMBL160555,,
+[C][C][Branch1][C][C][C][Br],CC(C)CBr,1-Bromo-2-methylpropane,-2.2880000000000003,1,137.01999999999998,0,0,1,0.0,-2.43,HLVFKOKELQSXIQ-UHFFFAOYSA-N,,,CHEMBL346532,,
+[C][C][I],CCI,Iodoethane,-2.066,1,155.966,0,0,0,0.0,-1.6,HVTICUPFWKNHNG-UHFFFAOYSA-N,6340.0,This molecule is an iodoalkane that is ethane substituted by an iodo group. It derives from a hydride of an ethane.,,CCI,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=N][C][=Branch1][#Branch2][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C],CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,Pirimicarb,-2.34,1,238.291,0,1,2,58.56000000000001,-1.95,YFGYUFNIOHWBOB-UHFFFAOYSA-N,31645.0,"This molecule is an aminopyrimidine that is N,N,4,5-tetramethylpyrimidin-2-amine substituted by a (dimethylcarbamoyl)oxy group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical, an environmental contaminant, a xenobiotic and an insecticide. It is a carbamate ester, an aminopyrimidine and a tertiary amino compound. It is functionally related to a dimethylcarbamic acid.",CHEMBL1870931,,
+[C][C][C][C][C][C][Br],CCCCCCBr,1-Bromohexane,-3.012,1,165.074,0,0,4,0.0,-3.81,MNDIARAMWBIKFW-UHFFFAOYSA-N,8101.0,"This molecule is an organobromide compound. It is used to manufacture pharmaceuticals and organic chemicals. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L684)",CHEMBL3187491,,
+[C][C][C][C][Branch1][C][C][C],CCCC(C)C,2-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.74,AFABGHUZZDYHJO-UHFFFAOYSA-N,7892.0,"Watery liquid with a gasoline-like odor, Floats on water. Produces an irritating vapor. (USCG, 1999), This molecule appears as colorless liquid. Isomers (2-methyl, 3-methyl) are possible and present in technical mixtures or singly for research purposes. Used in organic synthesis and as a solvent., This molecule is an alkane., This molecule is a natural product found in Vitis rotundifolia and Solanum lycopersicum with data available., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL30909,,
+[C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][Branch1][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][Branch1][C][C][C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2][F],Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,Tetrafluthrin,-6.339,1,418.7360000000001,0,2,4,26.3,-7.321000000000001,ZFHGXWPMULPQSE-UHFFFAOYSA-N,16722124.0,This molecule is a cyclopropanecarboxylate ester.,,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,
+CCc1cccc(C)c1N(C(C)COC)C(=O)CCl ,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl ,Metolachlor,-3.431,1,283.7989999999999,0,1,6,29.54,-2.73,WVQBLGZPHOPPFO-UHFFFAOYSA-N,4169.0,This molecule is a tan to brown oily liquid with a slightly sweet odor. Slightly soluble in water and denser than water. Hence sinks in water. Soluble in most organic solvents. Used as a selective herbicide.,CHEMBL1884974,,
+ON=Cc1ccc(o1)N(=O)=O ,ON=Cc1ccc(o1)N(=O)=O ,nifuroxime,-1.843,1,156.09699999999998,1,1,2,88.87,-2.19,PTBKFATYSVLSSD-UHFFFAOYSA-N,22601.0,"This molecule is a C-nitro compound, a member of furans and an aldoxime.",CHEMBL2362258,,
+[C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Fluvalinate,-8.057,1,502.9200000000002,1,3,8,71.35,-8.003,INISTDXBRIBGOC-UHFFFAOYSA-N,50516.0,"This molecule appears as a viscous heavy oil (technical). Formerly used as an insecticide. Production discontinued by Sandoz Agro, Inc. Insoluble in water.",CHEMBL3185183,,
+[N][C][N][=C][NH1][N][=Ring1][Branch1],Nc1nc[nH]n1,Amitrole,-0.674,1,84.082,2,1,0,67.59,0.522,KLSJWNVTNUYHDU-UHFFFAOYSA-N,1639.0,"This molecule appears as odorless white crystals or white powder. Bitter taste. Melting point 147-159 °C. Sublimes undecomposed at reduced pressure. Used as a post-emergence herbicide., This molecule is a member of the class of triazoles that is 1H-1,2,4-triazole substituted by an amino group at position 3. Used to control annual grasses and aquatic weeds (but not on food crops because it causes cancer in laboratory animals). Its use within the EU was banned from September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as a herbicide, an EC 1.11.1.6 (catalase) inhibitor and a carotenoid biosynthesis inhibitor. It is an aromatic amine and a member of triazoles., This molecule is a colorless, odorless crystalline, aromatic amine with a bitter taste. This molecule is a widely used herbicide for nonfood croplands to control annual and perennial grass type weeds, pondweeds and broad leaf. This substance has a very low acute toxicity in humans and is characterized by skin rash, diarrhea, nausea, vomiting and nose bleeds. This molecule is reasonably anticipated to be a human carcinogen. (NCI05)",CHEMBL232801,,
+[Br][C][Branch1][C][Br][Br],BrC(Br)Br,Tribromomethane,-2.904,1,252.731,0,0,0,0.0,-1.91,DIKBFYAXUHHXCS-UHFFFAOYSA-N,5558.0,"This molecule appears as a colorless liquid with a chloroform-like odor. Denser than water (density: 2.9 g / cm3 ) and slightly soluble in water. Hence sinks in water. Nonflammable. Toxic by ingestion, inhalation and skin absorption. A lachrymator. Used as a solvent and to make pharmaceuticals. Often stabilized with 1 to 3% ethanol.",CHEMBL345248,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],COP(=O)(OC)C(O)C(Cl)(Cl)Cl,Trichlorfon,-1.866,1,257.437,1,0,3,55.760000000000005,-0.22,NFACJZMKEDPNKN-UHFFFAOYSA-N,5853.0,"This molecule is a white crystalline solid. It is a wettable powder. It can cause illness by inhalation, skin absorption and/or ingestion. It is used as a pesticide.",CHEMBL167150,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,Phosalone,-5.024,1,367.8160000000001,0,2,7,53.6,-5.233,IOUNQDKNJZEDEP-UHFFFAOYSA-N,4793.0,"This molecule is a member of the class of 1,3-benzoxazoles carrying a [(diethoxyphosphorothioyl)sulfanyl]methyl group at the nitrogen atom, an oxo group at position 2 and a chloro group at position 6. It is an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is an organothiophosphate insecticide, an organochlorine insecticide, a carbamate ester and a member of 1,3-benzoxazoles.",CHEMBL1528531,,293866.0
+[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OCc1ccccc1,Phenylmethanol,-1.699,1,108.13999999999996,1,1,1,20.23,-0.4,WVDDGKGOMKODPV-UHFFFAOYSA-N,244.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Slightly denser than water. Flash point 194 °F. Boiling point 401 °F. Contact may irritate skin, eyes, and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals., This molecule is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has a role as a solvent, a metabolite, an antioxidant and a fragrance., This molecule is a Pediculicide., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Vitis rotundifolia, and other organisms with data available.",CHEMBL720,,
+O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,Coumatetralyl,-5.194,1,292.33400000000006,1,4,1,50.44,-2.84,ULSLJYXHZDTLQK-UHFFFAOYSA-N,54678504.0,"Yellowish-white crystalline powder; colorless when pure; odorless. This material is used as a rodenticide, functioning as an anticoagulant that does not induce bait-shyness. (EPA, 1998)",CHEMBL3184636,,
+[O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],Oc1ccc(Br)cc1,4-Bromophenol,-3.132,1,173.009,1,1,0,20.23,-1.09,GZFGOTFRPZRKDS-UHFFFAOYSA-N,7808.0,"These molecules is a bromophenol containing only hydroxy and bromo substituents that are para to one another. It has a role as a mouse metabolite, a persistent organic pollutant, a human xenobiotic metabolite, a rat metabolite, a human urinary metabolite and a marine metabolite.",CHEMBL57284,,30133.0
+[C][C][Branch1][C][C][Br],CC(C)Br,2-Bromopropane,-1.949,1,122.993,0,0,0,0.0,-1.59,NAMYKGVDVNBCFQ-UHFFFAOYSA-N,6358.0,This molecule is an organobromide compound. It is used for introducing the isopropyl functional group in organic synthesis. This molecule is sometimes used as an alternative to ozone-depleting cleaning solvents such as chlorofluorocarbons. This molecule is prepared by heating isopropanol with hydrobromic acid.,CHEMBL451810,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],CC(C)CC(C)(C)C,"2,2,4-Trimethylpentane",-3.276,1,114.232,0,0,1,0.0,-4.74,NHTMVDHEPJAVLT-UHFFFAOYSA-N,10907.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Less dense than water and insoluble in water. Vapors are heavier than air., This molecule is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a fuel additive, a non-polar solvent and a nephrotoxin. It is an alkane and a volatile organic compound., This molecule is released to the environment through the manufacture, use, and disposal of products associated with the petroleum and gasoline industry. During an accident, 2,2,4-trimethylpentane penetrated the skin of a human which caused necrosis of the skin and tissue in the hand and required surgery. No other information is available on the acute (short-term) effects in humans. Irritation of the lungs, edema, and hemorrhage have been reported in rodents acutely exposed by inhalation and injection. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of 2,2,4-trimethylpentane in humans. Kidney and liver effects have been observed in rats chronically exposed via gavage (experimentally placing the chemical in the stomach) and inhalation. EPA has not classified 2,2,4-trimethylpentane with respect to potential carcinogenicity., This molecule is a natural product found in Zingiber officinale with data available., This molecule is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (L1296)",CHEMBL1797261,,
+O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,"1,3,5-Trinitrobenzene",-2.324,1,213.105,0,1,3,129.42000000000002,-2.89,UATJOMSPNYCXIX-UHFFFAOYSA-N,7434.0,This molecule appears as a light yellow crystalline sludge or slurry. Burns but may require some effort to ignite. A high explosive when dry. Easily ignited and burns very vigorously when dry. Insoluble in water. Produces toxic oxides of nitrogen during combustion.,,O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,
+CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,Nimetazepam,-3.557,1,295.29800000000006,0,3,2,75.81,-3.796,GWUSZQUVEVMBPI-UHFFFAOYSA-N,4496.0,"This molecule is a nitrazepam which is substituted at positions 1 by a methyl group. It is used as an anticonvulsant and as a hypnotic for the short-term management of insomnia. It has a role as a sedative, an antispasmodic drug, an anticonvulsant and a GABA modulator. It is a 1,4-benzodiazepinone and a C-nitro compound. It is functionally related to a nitrazepam.",CHEMBL13341,,
+[C][C][C],CCC,Propane,-1.5530000000000002,1,44.097,0,0,0,0.0,-1.94,ATUOYWHBWRKTHZ-UHFFFAOYSA-N,6334.0,"This molecule appears as a colorless gas with a faint petroleum-like odor. It is shipped as a liquefied gas under its vapor pressure. For transportation it may be stenched. Contact with the unconfined liquid can cause frostbite by evaporative cooling. Easily ignited. The vapors are heavier than air and a flame can flash back to the source of leak very easily. The leak may be either a liquid or vapor leak. The vapors can asphyxiate by the displacement of air. Under prolonged exposure to fire or heat the containers may rupture violently and rocket., This molecule is an alkane and a gas molecular entity. It has a role as a food propellant., This molecule is a natural product found in Calendula officinalis with data available.",CHEMBL135416,,
+Nc1cc(nc(N)n1=O)N2CCCCC2 ,Nc1cc(nc(N)n1=O)N2CCCCC2 ,Minoxidil,-1.809,1,209.253,2,2,1,95.11,-1.989,ZFMITUMMTDLWHR-UHFFFAOYSA-N,,,CHEMBL802,,
+Nc2cccc3nc1ccccc1cc23 ,Nc2cccc3nc1ccccc1cc23 ,1-aminoacridine,-3.542,1,194.237,1,3,0,38.91,-4.22,LOMMDWBTANPFEJ-UHFFFAOYSA-N,,,CHEMBL146525,,88431.0
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch1][N][C][Ring1][O][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1][=C][Ring1][=C][Ring1][#Branch2],c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,Benzo(k)fluoranthene,-6.007000000000001,2,252.316,0,5,0,0.0,-8.49,HAXBIWFMXWRORI-UHFFFAOYSA-N,9158.0,"This molecule appears as pale yellow needles or yellow crystalline solid. (NTP, 1992)",CHEMBL1441574,,
+[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,Dicofol,-6.268,1,370.49,1,2,2,20.23,-5.666,UOAMTSKGCBMZTC-UHFFFAOYSA-N,8268.0,"This molecule is a white crystalline, wettable powder dissolved in a liquid carrier, (water). The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It can cause illness by inhalation, skin absorption, and/or ingestion. It is used as a pesticide.",CHEMBL228511,,
+[C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][O][=C][Ring1][#Branch2][Ring1][=Branch1],C1Cc2cccc3cccc1c23,Acenapthene,-3.792,2,154.21199999999996,0,3,0,0.0,-4.63,CWRYPZZKDGJXCA-UHFFFAOYSA-N,6734.0,"This molecule appears as white needles. Melting point 93.6 °C. Soluble in hot alcohol. Denser than water and insoluble in water. Hence sinks in water. May irritate skin and mucous membranes. Emits acrid smoke and irritating fumes when heated to decomposition. Derived from coal tar and used to make dyes, pharmaceuticals, insecticides, fungicides, and plastics.",CHEMBL1797271,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,Dialifos,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34,MUMQYXACQUZOFP-UHFFFAOYSA-N,25146.0,"This molecule is a white crystalline solid, also reported as a colorless oil, colorless. Used as an insecticide and acaricide (kills beetles, ticks, mites, etc.). (EPA, 1998)",CHEMBL1901826,,
+[Br][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],Brc1ccc(Br)cc1,"1,4-Dibromobenzene",-4.298,1,235.906,0,1,0,0.0,-4.07,SWJPEBQEEAHIGZ-UHFFFAOYSA-N,7804.0,This molecule is a dibromobenzene.,CHEMBL195407,,
+[C][N][C][=Branch1][C][=O][O][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O],Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,Methazole,-3.6010000000000004,1,261.064,0,2,1,57.14,-2.82,LRUUNMYPIBZBQH-UHFFFAOYSA-N,4690.0,This molecule appears as colorless crystals to light tan solid. Non corrosive. Herbicide.,,Cn1c(=O)on(-c2ccc(Cl)c(Cl)c2)c1=O,
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccc(cc1)c2ccccc2,p-Phenylphenol,-3.701,1,170.211,1,2,1,20.23,-3.48,YXVFYQXJAXKLAK-UHFFFAOYSA-N,7103.0,This molecule is a member of the class of hydroxybiphenyls that is biphenyl carrying a hydroxy group at position 4.,CHEMBL73380,,40489.0
+CC1=C(CCCO1)C(=O)Nc2ccccc2 ,CC1=C(CCCO1)C(=O)Nc2ccccc2 ,pyracarbolid,-2.83,1,217.26800000000003,1,2,2,38.33,-2.56,YPCALTGLHFLNGA-UHFFFAOYSA-N,32597.0,This molecule is an anilide and an anilide fungicide.,,CC1=C(C(=O)Nc2ccccc2)CCCO1,
+[C][C][O][C][=C],CCOC=C,Ethyl vinyl ether,-0.857,1,72.10700000000001,0,0,2,9.23,-0.85,FJKIXWOMBXYWOQ-UHFFFAOYSA-N,8023.0,"This molecule appears as a clear colorless low-boiling liquid (35-36 °C) with an ether-like odor. Flash point below -50 °F. May polymerize exothermically if heated or contaminated. If polymerization takes place inside a container, the container may rupture violently. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air.",CHEMBL116745,,
+[C][C][C][#C],CCC#C,1-Butyne,-1.092,1,54.09199999999999,0,0,0,0.0,-1.24,KDKYADYSIPSCCQ-UHFFFAOYSA-N,7846.0,"This molecule appears as a colorless gas. Denser than air. Prolonged exposure to intense heat may cause the containers to rupture violently and rocket., This molecule is a terminal acetylenic compound that is butane carrying a triple bond at position 1. It is an alkyne and a terminal acetylenic compound.",,C#CCC,
+COc1ncnc2nccnc12 ,COc1ncnc2nccnc12 ,4-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.11,KCCOKUSVNPDIBJ-UHFFFAOYSA-N,23422065.0,"cid is 23422065,compound_name is 4-Methoxypteridine,cid_paras is 23422065,Molecular_Weight is 162.15,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 162.05416083,Monoisotopic_Mass is 162.05416083,Topological_Polar_Surface_Area is 60.8,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 154.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ncnc2nccnc12,
+[C][C][C][C][C][Branch1][C][C][Branch1][C][O][C][C],CCCCC(C)(O)CC,3-Methyl-3-heptanol,-2.017,1,130.23099999999997,1,0,4,20.23,-1.6,PQOSNJHBSNZITJ-UHFFFAOYSA-N,11710.0,This molecule is a tertiary alcohol.,,CCCCC(C)(O)CC,
+[Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Clc1ccc(Cl)cc1,"1,4-Dichlorobenzene",-3.5580000000000003,1,147.00400000000002,0,1,0,0.0,-3.27,OCJBOOLMMGQPQU-UHFFFAOYSA-N,4685.0,"This molecule appears as a white colored liquid with the odor of moth balls. Denser than water and insoluble in water. Flash point below 200 °F. Used as a moth repellent, to make other chemicals, as a fumigant, and for many other uses.",CHEMBL190982,,
+[O][=C][N][Branch1][Branch2][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Ethanoyloxymethylphenytoin,-2.7230000000000003,1,324.33600000000007,1,3,4,75.71,-4.47,FBFCVJNZKBVVRP-UHFFFAOYSA-N,,,,CC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,
+[C][S][C][S][=Branch1][C][=O][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O],CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,"Sparsomycin (3,8mg/ml)",-1.57,1,361.4450000000001,4,1,8,132.11999999999998,-1.981,XKLZIVIOZDNKEQ-UHFFFAOYSA-N,9543443.0,This molecule is a natural product found in Streptomyces sparsogenes with data available.,,CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,
+Cc1c[nH]c2ccccc12 ,Cc1c[nH]c2ccccc12 ,3-methylindole,-2.9810000000000003,1,131.17799999999997,1,2,0,15.79,-2.42,ZFRKQXVRDFCRJG-UHFFFAOYSA-N,6736.0,This molecule is a methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of L-tryptophan in the mammalian digestive tract. It has a role as a mammalian metabolite and a human metabolite.,CHEMBL1329793,,
+[C][O][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],COc2ncc1nccnc1n2,2-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-1.11,NIKKSNUDXYPTRO-UHFFFAOYSA-N,23422064.0,"cid is 23422064,compound_name is Pteridine, 2-methoxy-,cid_paras is 23422064,Molecular_Weight is 162.15,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 162.05416083,Monoisotopic_Mass is 162.05416083,Topological_Polar_Surface_Area is 60.8,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 154.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ncc2nccnc2n1,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1],CNC(=O)Oc1ccccc1C2OCCO2,Dioxacarb,-1.614,1,223.22799999999995,1,2,2,56.790000000000006,-1.57,SDKQRNRRDYRQKY-UHFFFAOYSA-N,23421.0,This molecule is a member of benzenes.,CHEMBL3188645,,
+[C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][=N],C1N(C(=O)NCC(C)C)C(=O)NC1,isocarbamid,-1.508,1,185.227,2,1,2,61.440000000000005,-2.15,SBYAVOHNDJTVPA-UHFFFAOYSA-N,35699.0,This molecule is an imidazolidinone.,,CC(C)CNC(=O)N1CCNC1=O,
+[C][C][#N],CC#N,Acetonitrile,0.152,1,41.053,0,0,0,23.79,0.26,WEVYAHXRMPXWCK-UHFFFAOYSA-N,6342.0,"This molecule appears as a colorless limpid liquid with an aromatic odor. Flash point 42 °F. Density 0.783 g / cm3. Toxic by skin absorption. Less dense than water. Vapors are denser than air., This molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. It has a role as a polar aprotic solvent and an EC 3.5.1.4 (amidase) inhibitor. It is an aliphatic nitrile and a volatile organic compound., This molecule has many uses, including as a solvent, for spinning fibers, and in lithium batteries. It is primarily found in air from automobile exhaust and manufacturing facilities. Acute (short-term) inhalation exposure results in irritation of mucous membranes. Chronic (long-term) exposure results in central nervous system effects, such as headaches, numbness, and tremors. No data are available on its carcinogenic effects in humans; EPA has classified it as a Group D, not classifiable as to human carcinogenicity., This molecule is a chemical compound of cyanide.",CHEMBL45211,,
+[C][C][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,Fenoxycarb,-4.662,1,301.34200000000004,1,2,7,56.790000000000006,-4.7,HJUFTIJOISQSKQ-UHFFFAOYSA-N,51605.0,This molecule is a white crystalline solid. Selective insecticide.,CHEMBL15780,,
+CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,acetyl sulfisoxazole,-2.024,1,293.34800000000007,1,2,3,89.43,-3.59,WIDMDEHGDAFXAJ-UHFFFAOYSA-N,,,,CC(=O)N(c1onc(C)c1C)S(=O)c1ccc(N)cc1,
+[Cl][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],ClCC(Cl)(Cl)Cl,"1,1,1,2-Tetrachloroethane",-2.794,1,167.85,0,0,0,0.0,-2.18,QVLAWKAXOMEXPM-UHFFFAOYSA-N,12418.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL155816,,
+[C][C][C][C][O],CCCCO,1-Butanol,-0.688,1,74.12299999999999,1,0,2,20.23,0.0,LRHPLDYGYMQRHN-UHFFFAOYSA-N,263.0,"This molecule is a colorless liquid. Used in organic chemical synthesis, plasticizers, detergents, etc., This molecule is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol, a short-chain primary fatty alcohol and an alkyl alcohol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Cichorium endivia, and other organisms with data available.",CHEMBL14245,,
+[C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1CCCCC1NC(=O)Nc2ccccc2,Siduron,-3.779,1,232.32700000000003,2,2,2,41.13,-4.11,JXVIIQLNUPXOII-UHFFFAOYSA-N,16116.0,This molecule is a member of ureas.,CHEMBL1902120,,
+[Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],Clc1cc(Cl)cc(Cl)c1,"1,3,5-Trichlorobenzene",-4.159,1,181.449,0,1,0,0.0,-4.48,XKEFYDZQGKAQCN-UHFFFAOYSA-N,7950.0,"This molecule appears as white to off-white crystals. (NTP, 1992)",CHEMBL44228,,
+[O][=C][C][=C][C][=C][O][Ring1][Branch1],O=Cc1ccco1,Furfural,-1.391,1,96.08499999999998,0,1,1,30.21,-0.1,HYBBIBNJHNGZAN-UHFFFAOYSA-N,7362.0,"This molecule appears as colorless or reddish-brown mobile liquids with a penetrating odor. Flash points 140 °F. Denser than water and soluble in water. Vapors heavier than air. May be toxic by ingestion, skin absorption or inhalation., This molecule is an aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. It has a role as a Maillard reaction product and a metabolite. It is a member of furans and an aldehyde. It is functionally related to a furan., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Campsis grandiflora, and other organisms with data available.",CHEMBL189362,,
+[C][C][Branch1][C][C][C][C][O],CC(C)CCO,3-Methylbutan-1-ol,-1.027,1,88.14999999999999,1,0,2,20.23,-0.51,PHTQWCKDNZKARW-UHFFFAOYSA-N,31260.0,"This molecule is a colorless liquid with a mild, choking alcohol odor. Less dense than water, soluble in water. Hence floats on water. Produces an irritating vapor. (USCG, 1999), This molecule is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. It has a role as a xenobiotic metabolite, a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a primary alcohol, a volatile organic compound and an alkyl alcohol. It derives from a hydride of an isopentane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Psidium guajava, and other organisms with data available.",CHEMBL372396,,
+O=Cc2ccc1OCOc1c2 ,O=Cc2ccc1OCOc1c2 ,piperonal,-2.033,1,150.13299999999998,0,2,1,35.53,-1.63,SATCULPHIDQDRE-UHFFFAOYSA-N,8438.0,"This molecule appears as colorless lustrous crystals. (NTP, 1992)",CHEMBL271663,,164304.0
+[C][C][=Branch1][C][=C][C],CC(=C)C,2-Methylpropene,-1.5730000000000002,1,56.108,0,0,0,0.0,-2.33,VQTUBCCKSQIDNK-UHFFFAOYSA-N,8255.0,"This molecule is a colorless gas with a faint petroleum-like odor. For transportation it may be stenched. It is shipped as a liquefied gas under its own vapor pressure. Contact with the liquid can cause frostbite. It is easily ignited. Its vapors are heavier than air and a flame can flash back to the source of leak very easily. The leak can either be a liquid or vapor leak. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or heat the containers may rupture violently and rocket. It is used in the production of isooctane, a high octane aviation gasoline.",,C=C(C)C,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=Cc1ccccc1,Benzaldehyde,-1.999,1,106.12399999999997,0,1,1,17.07,-1.19,HUMNYLRZRPPJDN-UHFFFAOYSA-N,240.0,"This molecule appears as a clear colorless to yellow liquid with a bitter almond odor. Flash point near 145 °F. More denser than water and insoluble in water. Hence sinks in water. Vapors are heavier than air. The primary hazard is to the environment. Immediate steps should be taken to limit spread to the environment. Easily penetrates the soil to contaminate groundwater and nearby waterways. Used in flavoring and perfume making., This molecule is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, a plant metabolite, an EC 3.5.5.1 (nitrilase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor., This molecule is an aromatic aldehyde bearing a single formyl group with an almond odor. This molecule can be derived from natural sources and is widely used by the chemical industry in the preparation of various aniline dyes, perfumes, flavorings, and pharmaceuticals., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Xylopia aromatica, and other organisms with data available.",CHEMBL15972,,5799.0
+[C][C][=Branch1][C][=C][C][=Branch1][C][=C][C],CC(=C)C(=C)C,"2,3-Dimethyl-1,3-Butadiene",-2.052,1,82.146,0,0,1,0.0,-2.4,SDJHPPZKZZWAKF-UHFFFAOYSA-N,,,,C=C(C)C(=C)C,
+[C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=Ring1][#Branch1][Ring1][O][C][Branch1][C][C][C],CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,Benfuracarb,-5.132999999999999,1,410.5360000000002,0,2,8,68.31,-4.71,FYZBOYWSHKHDMT-UHFFFAOYSA-N,54886.0,"This molecule is a carbamate ester, a member of 1-benzofurans and an ethyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.",CHEMBL2252178,,
+O2c1ccccc1N(C)C(=O)c3cccnc23 ,O2c1ccccc1N(C)C(=O)c3cccnc23 ,RTI 10,-2.7710000000000004,1,226.235,0,3,0,42.43,-3.672,BBMMISOHGVCAMY-UHFFFAOYSA-N,,,CHEMBL59040,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],C1c2ccccc2c3ccccc13,Fluorene ,-4.125,2,166.22299999999998,0,3,0,0.0,-5.0,NIHNNTQXNPWCJQ-UHFFFAOYSA-N,6853.0,"This molecule is a white leaflets. Sublimes easily under a vacuum. Fluorescent when impure. (NTP, 1992)",CHEMBL16236,,
+[C][C][C][C][C][C][C][Ring1][=Branch1],CC1CCCCC1,Methylcyclohexane ,-2.891,1,98.189,0,1,0,0.0,-3.85,UAEPNZWRGJTJPN-UHFFFAOYSA-N,7962.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a cycloalkane that is cyclohexane substituted by a single methyl group. It has a role as an aprotic solvent, a plant metabolite and a human metabolite. It is a cycloalkane and a volatile organic compound. It derives from a hydride of a cyclohexane., This molecule is a natural product found in Acca sellowiana, Carica papaya, and other organisms with data available.",,CC1CCCCC1,
+NC(=N)NS(=O)(=O)c1ccc(N)cc1 ,NC(=N)NS(=O)(=O)c1ccc(N)cc1 ,sulfaguanidine,-0.706,1,214.25,4,1,2,122.06,-1.99,BRBKOPJOKNSWSG-UHFFFAOYSA-N,5324.0,This molecule is a sulfonamide incorporating a guanidine moiety used to block the synthesis of folic acid; mostly used in veterinary medicine It has a role as an antiinfective agent.,CHEMBL338802,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],COC(=O)c1ccc(O)cc1,Methylparaben,-2.441,1,152.149,1,1,1,46.53,-1.827,LXCFILQKKLGQFO-UHFFFAOYSA-N,7456.0,"This molecule is a 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has a role as a plant metabolite, an antimicrobial food preservative, a neuroprotective agent and an antifungal agent.",CHEMBL325372,,
+[C][C][C][C][C][O][Ring1][Branch1],CC1CCCO1,2-Methyltetrahydrofurane,-1.034,1,86.134,0,1,0,9.23,0.11,JWUJQDFVADABEY-UHFFFAOYSA-N,7301.0,"This molecule appears as a colorless liquid with an ether-like odor. Less dense than water. Vapors heavier than air. Used to make other chemicals and as a solvent., This molecule is a natural product found in Coffea arabica and Theobroma cacao with data available.",CHEMBL1580503,,
+[C][C][C][C][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=Branch1][N][=C][Ring1][Branch2][C][Ring1][N][O][C][Ring1][#C][=O][C],CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,Santonin,-2.43,1,246.30599999999995,0,3,0,43.370000000000005,-3.09,XJHDMGJURBVLLE-UHFFFAOYSA-N,5156.0,This molecule is a sesquiterpene lactone.,CHEMBL226231,,
+[O][C][C][O][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][P][O],OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,Salicin,-0.975,1,286.28,5,2,4,119.61,-0.85,NGFMICBWJRZIBI-UHFFFAOYSA-N,5145.0,This molecule is a natural product found in Alangium platanifolium and Alangium salviifolium with data available.,CHEMBL315895,,
+[C][C][C][I],CCCI,1-Iodopropane,-2.486,1,169.993,0,0,1,0.0,-2.29,PVWOIHVRPOBWPI-UHFFFAOYSA-N,33643.0,This molecule appears as a colorless liquid that discolors in air. Denser than water. The vapors are heavier than air. May be mildly toxic by inhalation. Used as a solvent and to make pharmaceuticals.,,CCCI,
+[C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][N],CCNc1nc(NC(C)C)nc(SC)n1,Ametryn,-3.43,1,227.337,2,1,5,62.73,-3.04,RQVYBGPQFYCBGX-UHFFFAOYSA-N,13263.0,Crystals. Melting point 190-192 °F (88-89 °C). Used as a herbicide.,CHEMBL1235774,,
+[C][C][C][O],CCCO,1-Propanol,-0.3339999999999999,1,60.096,1,0,1,20.23,0.62,BDERNNFJNOPAEC-UHFFFAOYSA-N,1031.0,"This molecule appears as a clear colorless liquid with a sharp musty odor like rubbing alcohol. Flash point 53-77 °F. Autoignites at 700 °F. Vapors are heavier than air and mildly irritate the eyes, nose, and throat. Density approximately 6.5 lb / gal. Used in making cosmetics, skin and hair preparations, pharmaceuticals, perfumes, lacquer formulations, dye solutions, antifreezes, rubbing alcohols, soaps, window cleaners, acetone and other chemicals and products., This molecule is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has a role as a protic solvent and a metabolite. It is a short-chain primary fatty alcohol and a member of propan-1-ols., This molecule is used as a solvent and chemical intermediate., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Cichorium endivia, and other organisms with data available.",CHEMBL14687,,
+[C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C],CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,Hydroxyprogesterone-17a,-3.876,1,330.4680000000001,1,4,1,54.37,-3.817,DBPWSSGDRRHUNT-UHFFFAOYSA-N,,,CHEMBL285584,,
+[C][C][C][C][Branch1][C][C][O],CCCC(C)O,2-Pentanol,-0.97,1,88.14999999999999,1,0,2,20.23,-0.29,JYVLIDXNZAXMDK-UHFFFAOYSA-N,22386.0,"This molecule appears as a clear colorless liquid with a strong odor. Moderately toxic by ingestion and vapors may irritate skin and eyes. Vapors are heavier than air., This molecule is a secondary alcohol that is pentane substituted at position 2 by a hydroxy group. It has a role as a polar solvent and a metabolite. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane., This molecule is a natural product found in Cichorium endivia, Vaccinium vitis-idaea, and other organisms with data available.",CHEMBL45065,,
+[O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(C(=O)c1ccccc1)c2ccccc2,benzoin,-3.148,1,212.248,1,2,3,37.3,-2.85,ISAOCJYIOMOJEB-UHFFFAOYSA-N,8400.0,"This molecule is an off-white to yellow-white crystalline solid with an odor of camphor. Slightly acrid taste. When broken the fresh surfaces have a milky-white color. (NTP, 1992)",CHEMBL190677,,
+[C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2],Cc1ccc(O)c(C)c1,"2,4-Dimethylphenol",-2.6210000000000004,1,122.167,1,1,0,20.23,-1.19,KUFFULVDNCHOFZ-UHFFFAOYSA-N,7771.0,"This molecule appears as colorless crystals or clear, dark amber liquid., This molecule is a member of the class of phenols that phenol substituted by methyl groups at positions 2 and 4. It has a role as a disinfectant and a volatile oil component. It is a member of phenols and an aromatic fungicide. It derives from a hydride of a m-xylene., This molecule is a natural product found in Apis cerana with data available.",CHEMBL29878,,13154.0
+Clc1cccc(c1)N(=O)=O,Clc1cccc(c1)N(=O)=O,m-Chloronitrobenzene ,-2.901,1,157.55599999999998,0,1,1,43.14,-2.77,KMAQZIILEGKYQZ-UHFFFAOYSA-N,8489.0,"This molecule appears as pale yellow crystals. Insoluble in water. (NTP, 1992)",CHEMBL166812,,98579.0
+[C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C],Cc2c(N)c(=O)n(c1ccccc1)n2C,ampyrone,-1.192,1,203.245,1,2,1,52.95,-0.624,RLFWWDJHLFCNIJ-UHFFFAOYSA-N,2151.0,"This molecule is a pyrazolone, a member of the class of pyrazoles that is antipyrine substituted at C-4 by an amino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a drug metabolite and a marine xenobiotic metabolite. It is a primary amino compound and a pyrazolone. It is functionally related to an antipyrine.",CHEMBL1165011,,223529.0
+Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,"2,2',4,5'-PCB",-6.23,1,291.992,0,2,1,0.0,-6.57,ZWPVHELAQPIZHO-UHFFFAOYSA-N,38876.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(-c2cc(Cl)ccc2Cl)c(Cl)c1,
+[Cl][C][=Branch1][=C][=C][Branch1][C][Cl][C][=Branch1][=Branch1][=C][Branch1][C][Cl][Cl][Cl][Cl],ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,"Hexachloro-1,3-butadiene",-4.546,1,260.762,0,0,1,0.0,-4.92,RWNKSTSCBHKHTB-UHFFFAOYSA-N,6901.0,"This molecule is a colorless liquid with a turpentine-like odor. It is also called perchlorobutadiene. This molecule is not found naturally in the environment. It is formed when other chemicals are made. Most hexachlorobutadiene used commercially in the United States is imported from Germany. It is mainly used to make rubber compounds. It is also used as a solvent, and to make lubricants, in gyroscopes, as a heat transfer liquid, and as a hydraulic fluid.",CHEMBL389950,,
+[C][C][N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][=N],CCNc1nc(NC(C)(C)C)nc(SC)n1,Terbutryn,-3.75,1,241.364,2,1,4,62.73,-4.0,IROINLKCQGIITA-UHFFFAOYSA-N,13450.0,"This molecule is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methylthio-1,3,5-triazine and a diamino-1,3,5-triazine.",CHEMBL1234490,,
+[C][C][C][Branch1][C][C][C][C][O],CCC(C)CCO,3-Methyl-2-pentanol,-1.308,1,102.177,1,0,3,20.23,-0.71,IWTBVKIGCDZRPL-UHFFFAOYSA-N,11508.0,"This molecule is a primary alcohol that is pentanol substituted by a methyl group at position 3. It has a role as a plant metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Artemisia capillaris, Vitis vinifera, and other organisms with data available.",,CCC(C)CCO,
+[C][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],Cc2ncc1nccnc1n2,2-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.12,BIGRRCHSUAXSEE-UHFFFAOYSA-N,,,,Cc1ncc2nccnc2n1,
+[C][C][C][C][C][=N][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][=N][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][Branch1][C][O][C][#C],CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,Danazol,-4.557,1,337.4630000000001,1,5,0,46.260000000000005,-5.507000000000001,POZRVZJJTULAOH-UHFFFAOYSA-N,2949.0,This molecule is a steroid. It derives from a hydride of an estrane.,CHEMBL4296981,,
+[C][C][C][C][I],CCCCI,1-Iodobutane,-2.841,1,184.02,0,0,2,0.0,-2.96,KMGBZBJJOKUPIA-UHFFFAOYSA-N,10962.0,"This molecule is a natural product found in Mastocarpus stellatus, Fucus vesiculosus, and other organisms with data available.",,CCCCI,
+[Br][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Brc1ccc2ccccc2c1,2-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.4,APSMUYYLXZULMS-UHFFFAOYSA-N,,,CHEMBL192643,,
+CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,"Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL)",-5.312,1,780.9490000000001,6,8,7,203.06,-4.081,LTMHDMANZUZIPE-UHFFFAOYSA-N,3062.0,This molecule is a natural product found in Streptomyces purpurascens and Streptomyces violaceus with data available.,CHEMBL20692,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1],FC(F)(F)c1ccccc1,Benzyltrifluoride,-3.099,1,146.111,0,1,0,0.0,-2.51,GETTZEONDQJALK-UHFFFAOYSA-N,7368.0,This molecule appears as a clear colorless liquid with an aromatic odor. Flash point of 54 °F. Vapors are heavier than air. Insoluble in water and slightly denser than water. May be toxic by inhalation.,CHEMBL15897,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C],CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,Dihexyl phthalate,-5.757999999999999,1,334.45600000000024,0,1,12,52.60000000000001,-6.144,KCXZNSGUUQJJTR-UHFFFAOYSA-N,6786.0,"This molecule is a yellow-brown oily viscous liquid with a slight aromatic odor. Insoluble in water. (NTP, 1992)",CHEMBL3181956,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],c1ccc2c(c1)sc3ccccc23,Dibenzothiophene,-4.597,2,184.263,0,3,0,0.0,-4.38,IYYZUPMFVPLQIF-UHFFFAOYSA-N,3023.0,"This molecule is a mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a keratolytic drug. It is a member of dibenzothiophenes and a mancude organic heterotricyclic parent.",CHEMBL219828,,
+Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,"2,3',4,4'-PCB",-6.709,1,326.437,0,2,1,0.0,-7.8,LACXVZHAJMVESG-UHFFFAOYSA-N,47651.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1,
+Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,"2,2',3,3',4,4'-PCB",-7.192,1,360.88200000000006,0,2,1,0.0,-8.01,BTAGRXWGMYTPBY-UHFFFAOYSA-N,38018.0,"This molecule is a commercial mixture of PCBs with an average chlorine content of 60%. It is composed of mainly pentachlorobiphenyls (43.35%) and hexachlorobuphenyls (38.54%) and also includes mono-, bi-, tri, tetra-, hexa-, octa- and nonachlorinated homologs. Polychlorinated biphenyls (PCBs) are a group of 209 synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. PCBs were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate in the environment and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",CHEMBL3189099,,
+CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,Warfarin,-3.913,1,308.3330000000001,1,3,4,67.50999999999999,-3.893,PJVWKTKQMONHTI-UHFFFAOYSA-N,54678486.0,"This molecule is an odorless and colorless solid. Used as a rodenticide for Norway rats and for house mice. (EPA, 1998)",CHEMBL1464,,
+[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccccc1C(O)C(O)c2ccccc2,hydrobenzoin,-2.645,1,214.264,2,2,3,40.46,-1.93,IHPDTPWNFBQHEB-UHFFFAOYSA-N,95447.0,This molecule is an ethanediol.,CHEMBL365982,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],COC(=O)c1ccccc1C(=O)OC,Dimethyl phthalate,-2.347,1,194.18599999999995,0,1,2,52.60000000000001,-1.66,NIQCNGHVCWTJSM-UHFFFAOYSA-N,8554.0,"This molecule appears as a water-white liquid without significant odor. Denser than water and insoluble in water. Hence sinks in water. Flash point 300 °F. Eye contact may produce severe irritation and direct skin contact may produce mild irritation. Used in the manufacture of a variety of products including plastics, insect repellents, safety glass, and lacquer coatings.",CHEMBL323348,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCCCC(=O)OCC,Ethyl octanoate,-2.962,1,172.26799999999997,0,0,7,26.3,-3.39,YYZUSRORWSJGET-UHFFFAOYSA-N,7799.0,This molecule is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester.,CHEMBL4633100,,
+[C][C][S][S][C][C],CCSSCC,Diethyldisulfide,-2.364,1,122.258,0,0,3,0.0,-2.42,CETBSQOFQKLHHZ-UHFFFAOYSA-N,8077.0,This molecule is an organic disulfide.,,CCSSCC,
+[C][C][O][C][C][O][C][C],CCOCCOCC,"1,2-Diethoxyethane ",-0.833,1,118.176,0,0,5,18.46,-0.77,LZDKZFUFMNSQCJ-UHFFFAOYSA-N,12375.0,This molecule appears as a clear colorless liquid with a faint ether-like odor. Flash point 95 °F. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL1877517,,
+[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],Clc1cc(Cl)c(Cl)cc1Cl,"1,2,4,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-5.56,JHBKHLUZVFWLAG-UHFFFAOYSA-N,7270.0,"This molecule appears as odorless white flakes or chunky solid. (NTP, 1992)",CHEMBL45428,,
+[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],Nc1ccc(cc1)c2ccc(N)cc2,p-benzidine,-2.613,1,184.242,2,2,1,52.04,-2.7,HFACYLZERDEVSX-UHFFFAOYSA-N,7111.0,"This molecule is a manufactured chemical that does not occur naturally. It is a crystalline solid that may be grayish-yellow, white, or reddish-gray. In the environment, benzidine is found in either its ""free"" state (as an organic base), or as a salt. This molecule was used to produce dyes for cloth, paper, and leather. It is no longer produced or used commerically in the U.S.",CHEMBL15901,,5741.0
+[C][C][C][C][C][C][=C],CCCCCC=C,1-Heptene,-2.718,1,98.189,0,0,4,0.0,-3.73,ZGEGCLOFRBLKSE-UHFFFAOYSA-N,11610.0,This molecule appears as a colorless liquid. Insoluble in water and much less dense than water. Vapors heavier than air. Used to make other chemicals.,,C=CCCCCC,
+[C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][Ring2][N][C][C][NH1][C][Ring1][#Branch2][=O],CCCCc1c(C)nc(NCC)[nH]c1=O,Ethirimol,-2.732,1,209.293,2,1,5,57.78,-3.028,BBXXLROWFHWFQY-UHFFFAOYSA-N,135424354.0,"This molecule is an aminopyrimidine that is 2-ethylaminopyrimidin-4-one carrying butyl and methyl substituents at positions 5 and 6 respectively. A fungicide first marketed in 1970 and used as a seed treatment for diseaases such as damping-off, it is not licensed for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a pyrimidone, a secondary amino compound and a pyrimidine fungicide.",CHEMBL1863416,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][Branch1][C][C][C][C][C],O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,Pentobarbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.39,WEXRUCMBJFQVBZ-UHFFFAOYSA-N,4737.0,"This molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as a GABAA receptor agonist.",CHEMBL448,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Nc1ccccc1Cl,o-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.52,AKCRQHGQIJBRMN-UHFFFAOYSA-N,7240.0,"This molecule is a clear amber liquid with an amine odor. Occurs in both alpha and beta forms. (NTP, 1992)",CHEMBL389885,,
+[C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],COc1cccc(Cl)c1,3-Chloroanisole,-3.057,1,142.58499999999998,0,1,1,9.23,-2.78,YUKILTJWFRTXGB-UHFFFAOYSA-N,,,,COc1cccc(Cl)c1,
+[C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][C][C],CCCCN(CC)C(=O)SCCC,Pebulate,-3.131,1,203.351,0,0,6,20.31,-3.53,SGEJQUSYQTVSIU-UHFFFAOYSA-N,14215.0,This molecule is a colorless to yellow liquid with aromatic odor. Non corrosive. Used as an herbicide.,CHEMBL2251585,,
+[C][C][C][C][O][C][=O],CCCCOC=O,Butyl acetate,-1.111,1,102.13299999999998,0,0,4,26.3,-1.37,NMJJFJNHVMGPGM-UHFFFAOYSA-N,11614.0,"This molecule appears as a clear colorless liquid. Flash point 64 °F. Less dense than water. Vapors heavier than air., This molecule is a formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. Found in apples, strawberries, sherry and Pamesan cheese, it has a fruity, plum-like odour and taste. It has a role as a polar aprotic solvent, a flavouring agent and a fragrance. It is functionally related to a butan-1-ol., This molecule is a natural product found in Aloe africana, Plectranthus glabratus, and Mangifera indica with data available.",CHEMBL2270394,,
+[C][C][C][C][Branch1][C][O][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,Prednisolone,-2.974,1,360.4500000000002,3,4,2,94.83,-3.18,OIGNJSKKLXVSLS-UHFFFAOYSA-N,4894.0,This molecule is a 21-hydroxy steroid.,CHEMBL1735158,,
+[Br][C][Branch1][C][Cl][Cl],BrC(Cl)Cl,Bromodichloromethane,-2.176,1,163.82899999999998,0,0,0,0.0,-1.54,FMWLUWPQPKEARP-UHFFFAOYSA-N,6359.0,"This molecule is a colorless, nonflammable liquid. Small amounts are formed naturally by algae in the oceans. Some of it will dissolve in water, but it readily evaporates into air. Only small quantities of bromodichloromethane are produced in the United States. The small quantities that are produced are used in laboratories or to make other chemicals. However, most bromodichloromethane is formed as a by-product when chlorine is added to drinking water to kill bacteria.",CHEMBL346231,,
+CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,adrenosterone,-2.99,1,300.3980000000001,0,4,0,51.21,-3.48,RZRPTBIGEANTGU-UHFFFAOYSA-N,,,,CC12CC(=O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccc(cc1)c2ccc(cc2)c3ccccc3,p-terphenyl,-5.7410000000000005,2,230.31,0,3,2,0.0,-7.11,XJKSTNDFUHDPQJ-UHFFFAOYSA-N,7115.0,"This molecule appears as white or light-yellow needles or leaves. mp: 212-213 °C, bp 376 °C. Density: 1.23 g/cm3. Insoluble in water. Soluble in hot benzene. Very soluble in hot ethyl alcohol. Usually shipped as a solid mixture with its isomers o-terphenyl and m-terphenyl that is used as a heat-transfer fluid.",CHEMBL491582,,
+[O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],Oc1ccc(C=O)cc1,p-Hydroxybenzaldehyde ,-2.003,1,122.12299999999998,1,1,1,37.3,-0.96,RGHHSNMVTDWUBI-UHFFFAOYSA-N,126.0,"This molecule is a hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has a role as a plant metabolite, a mouse metabolite and an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor.",CHEMBL14193,,
+[C][Br],CBr,Bromomethane,-1.109,1,94.939,0,0,0,0.0,-0.79,GZUXJHMPEANEGY-UHFFFAOYSA-N,6323.0,"This molecule is a manufactured chemical. It also occurs naturally in small amounts in the ocean where it is formed, probably by algae and kelp. It is a colorless, nonflammable gas with no distinct smell. Other names for bromomethane are methyl bromide, mono-bromomethane, and methyl fume. Trade names include Embafume and Terabol. This molecule is used to kill a variety of pests including rats, insects, and fungi. It is also used to make other chemicals or as a solvent to get oil out of nuts, seeds, and wool.",CHEMBL48339,,
+[C][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,Perfluidone,-4.945,1,379.381,1,2,4,80.31,-3.8,WHTBVLXUSXVMEV-UHFFFAOYSA-N,37869.0,This molecule is a sulfonamide.,,Cc1cc(S(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)C(F)(F)F,
+[C][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,Coumachlor,-4.553999999999999,1,342.7780000000001,1,3,4,67.50999999999999,-5.839,DEKWZWCFHUABHE-UHFFFAOYSA-N,54682651.0,This molecule is a hydroxycoumarin.,CHEMBL1272169,,
+[C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],CCc1ccc2ccccc2c1,2-Ethylnaphthalene,-4.1,1,156.22799999999998,0,2,1,0.0,-4.29,RJTJVVYSTUQWNI-UHFFFAOYSA-N,13652.0,This molecule is a colorless liquid.,CHEMBL370944,,
+Nc1c(C)c[nH]c(=O)n1 ,Nc1c(C)c[nH]c(=O)n1 ,5-methylcytosine,-0.257,1,125.131,2,1,0,71.77000000000001,-1.4580000000000002,LRSASMSXMSNRBT-UHFFFAOYSA-N,65040.0,"This molecule is a pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position. It has a role as a human metabolite. It is a member of pyrimidines and a methylcytosine. It is functionally related to a cytosine., These molecules is a methylated form of the nucleobase cytosine occurring predominantly in cytosine-phosphate-guanine (CpG) islands that are produced by DNA methyltransferases and may regulate gene expression. Like cytosine, the DNA sequence containing 5-methylcytosine (5-mC) is able to be replicated without error and 5-mC can pair with guanine in double stranded DNA. However, DNA sequences containing a high local concentration of 5-mC may be less transcriptionally active than areas with higher ratios of unmodified cytosine., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Benincasa hispida, Euglena gracilis, and other organisms with data available.",,Cc1c[nH]c(=O)nc1N,
+Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,"2,3,4,5,6-PCB",-6.785,1,326.437,0,2,1,0.0,-7.92,GGMPTLAAIUQMIE-UHFFFAOYSA-N,17348.0,This molecule is a pentachlorobiphenyl and a member of pentachlorobenzenes.,CHEMBL275246,,
+[C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I][C][=C][C][=C][Ring1][S],c1c(NC(=O)c2ccccc2(I))cccc1,benodanil,-4.245,1,323.133,1,2,2,29.1,-4.21,LJOZMWRYMKECFF-UHFFFAOYSA-N,27195.0,"This molecule is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of aniline. An obsolete fungicide once used mainly to control rust diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an anilide, an organoiodine compound and a benzanilide fungicide.",CHEMBL1357627,,250060.0
+[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C,Riboflavin,-1.865,1,376.36900000000014,5,3,5,161.56,-3.685,AUNGANRZJHBGPY-UHFFFAOYSA-N,1072.0,"This molecule is a natural product found in Syzygium, Eremothecium gossypii, and Aspergillus unilateralis with data available.",CHEMBL511565,,180003.0
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],Fc1ccccc1Br,o-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.7,IPWBFGUBXWMIPR-UHFFFAOYSA-N,158770998.0,"cid is 158770998,compound_name is 1-bromo-2-(18F)fluoranylbenzene,cid_paras is 158770998,Molecular_Weight is 174.00,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 172.95058,Monoisotopic_Mass is 172.95058,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 74.9,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Fc1ccccc1Br,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Oc1ccc(Cl)cc1Cl,"2,4-Dichlorophenol ",-3.22,1,163.003,1,1,0,20.23,-1.55,HFZWRUODUSTPEG-UHFFFAOYSA-N,8449.0,This molecule is a colorless crystalline solid with a medicinal odor. Melting point 45 °C. Sinks in water. Strong irritant to tissues; toxic by ingestion.,CHEMBL1143,,
+[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2,Permethrin,-7.129,1,391.2940000000001,0,3,6,35.53,-6.291,RLLPVAHGXHCWKJ-UHFFFAOYSA-N,40326.0,"These molecules are naturally-occurring coµmpounds with insecticidal properties that are found in pyrethruµm extract froµm certain chrysantheµmuµm flowers. The pyrethrins are often used in household insecticides and products to control insects on pets or livestock. Pyrethroids are µmanufactured cheµmicals that are very siµmilar in structure to the pyrethrins, but are often µmore toxic to insects as well as to µmaµmµmals, and last longer in the environµment than the pyrethrins. More than 1,000 synthetic pyrethroids have been developed, but less than a dozen of theµm are currently used in the United States. Perµmethrin is the µmost frequently used pyrethroid in the United States.",CHEMBL1525,,
+CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,piroxicam,-3.4730000000000003,1,331.353,2,3,2,99.6,-4.16,QYSPLQLAKJAUJT-UHFFFAOYSA-N,54676228.0,"This molecule is a commonly used nonsteroidal antiinflammatory drug (NSAID) that is available by prescription only and is used in therapy of chronic arthritis. This molecule can cause mild serum aminotransferase elevations and, in rare instances, leads to clinically apparent acute liver injury that can be severe and even fatal.",CHEMBL527,,
+[O][=C][N][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Propanoyloxymethylphenytoin,-3.128,1,338.36300000000006,1,3,5,75.71,-4.907,FBQTWGHLMQUOQL-UHFFFAOYSA-N,,,,CCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,
+[C][C][C][C][C][Ring1][Branch1],C1CCCC1,Cyclopentane ,-2.0380000000000003,2,70.135,0,1,0,0.0,-2.64,RGSFGYAAUTVSQA-UHFFFAOYSA-N,9253.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point of -35 °F. Less dense than water and insoluble in water. Vapors are heavier than air., This molecule is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound., This molecule is a natural product found in Oryza sativa and Senna sophera with data available., This molecule is a cyclic hydrocarbon. It is a component of gasoline and is used in the manufacture of synthetic resins and rubber adhesives, and also as a blowing agent in the manufacture of polyurethane insulating foam. (L1298)",CHEMBL1370850,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N],Cc1ccccc1N,o-Toluidine,-1.922,1,107.156,1,1,0,26.02,-2.21,RNVCVTLRINQCPJ-UHFFFAOYSA-N,7242.0,"This molecule appears as a clear colorless or light yellow liquid. May become reddish brown on exposure to air and light. Flash point 185 °F. Has about the same density as water and is very slightly soluble in water. Vapors are heavier than air. Confirmed carcinogen., This molecule is an aminotoluene in which the amino substituent is ortho to the methyl group. It has a role as a carcinogenic agent., This molecule is primarily used in the manufacture of dyes. This molecule is highly toxic to humans when absorbed through the skin, inhaled as vapor, or swallowed. Acute (short-term) exposure of humans to o- toluidine affects the blood (i.e., methemoglobinemia), with clinical signs of central nervous system depression. The chronic (long-term) effects in workers exposed to o-toluidine include anemia, anorexia, weight loss, skin lesions, central nervous system depression, cyanosis, and methemoglobinemia. Animal studies indicate that chronic exposure too-toluidine causes effects on the spleen, liver, urinary bladder, and blood. Occupational exposure to dyestuffs (including o-toluidine) is associated with an increased risk of bladder cancer. 2-Methylaniline hydrochloride (the hydrochloride salt of o-toluidine) was carcinogenic in rats and mice. This molecule has been classified by EPA as a Group B2, probable human carcinogen., This molecule is a synthetic, light sensitive, light yellow liquid that is slightly soluble in water and miscible with carbon tetrachloride, diethyl ether and ethanol. The hydrochloride is a synthetic, light sensitive, white crystalline powder that is soluble in dimethylsulfoxide and ethanol. This molecule and o-toluidine hydrochloride are used primarily as intermediates in the manufacture of dyes and pigments. When heated to decomposition, o-toluidine emits toxic fumes of nitrogen oxides while the hydrochloride also produces hydrochloric acid. Four studies of workers exposed to o-toluidine reported an excess of bladder cancers. This molecule and o-toluidine hydrochloride are reasonably anticipated to be human carcinogens. (NCI05), This molecule is a natural product found in Camellia sinensis with data available., These molecules are quite similar to those of aniline and toluidines have properties in common with other aromatic amines. Due to the amino group bonded to the aromatic ring, the toluidines are weakly basic. None of the toluidines is very soluble in pure water, but will become soluble if the aqueous solution is acidic due to formation of ammonium salts, as usual for organic amines. At room temperature and pressure, ortho- and meta-toluidines are viscous liquids, but para-toluidine is a flaky solid. This can be explained by the fact that the p-toluidine molecules are more symmetrical and fit into a crystalline structure more easily. p-Toluidine can be obtained from reduction of p-nitrotoluene. p-Toluidine reacts with formaldehyde to form Troger's base.",CHEMBL1381,,
+[C][Branch1][Ring1][O][C][=C][C][=C][Branch1][Ring2][C][C][=C][C][=C][Ring1][O],c1(OC)ccc(CC=C)cc1,Estragole,-3.074,1,148.205,0,1,3,9.23,-2.92,ZFMSMUAANRJZFM-UHFFFAOYSA-N,8815.0,"This molecule is a colorless liquid with odor of anise. Insoluble in water. Isolated from rind of persea gratissima grath. and from oil of estragon. Found in oils of Russian anise, basil, fennel turpentine, tarragon oil, anise bark oil. (NTP, 1992)",CHEMBL470671,,
+CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,karbutilate,-2.655,1,279.34,2,1,2,70.67,-2.93,OWNAXTAAAQTBSP-UHFFFAOYSA-N,312440.0,"This molecule is a carbamate pesticide. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. (L795)",CHEMBL2252176,,
+[C][C][Branch1][C][C][C][=C],CC(C)C=C,3-Methyl-1-Butene,-1.994,1,70.135,0,0,1,0.0,-2.73,YHQXBTXEYZIYOV-UHFFFAOYSA-N,11239.0,This molecule appears as a colorless volatile liquid with a disagreeable odor. Insoluble in water and less dense than water. Vapors heavier than air. Used to make other chemicals.,,C=CC(C)C,
+[O][C][=C][C][=C][C][=N][Ring1][=Branch1],Oc1ccccn1,2-Hydroxypyridine,-1.655,1,95.101,1,1,0,33.120000000000005,1.02,UBQKCCHYAOITMY-UHFFFAOYSA-N,8871.0,"This molecule is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. It has a role as a plant metabolite., This molecule is a natural product found in Synechocystis, Ardisia crenata, and other organisms with data available.",CHEMBL662,,8897.0
+[C][C],CC,Ethane,-1.132,1,30.07,0,0,0,0.0,-1.36,OTMSDBZUPAUEDD-UHFFFAOYSA-N,6324.0,"This molecule appears as a colorless odorless gas. It is easily ignited. The vapors are heavier than air. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. Contact with the liquid may cause frostbite., This molecule appears as a colorless odorless very cold liquid. Boils at -88.6 °C. Easily ignited and a flame can flash back to the source of a leak very easily. Vapors are heavier than air. Vapors can asphyxiate by the displacement of air from enclosed spaces. Direct contact can cause frostbite. Contact of very cold liquid with water may result in vigorous or violent boiling. If the water is hot, there is the possibility that a liquid ""superheat"" explosion may occur. Pressures may build to dangerous levels if liquid gas contacts water in a closed container. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. Used in manufacturing other chemicals., This molecule is an alkane comprising of two carbon atoms. It has a role as a refrigerant and a plant metabolite. It is a gas molecular entity and an alkane., This molecule is a natural product found in Eupatorium capillifolium, Bupleurum acutifolium, and other organisms with data available.",CHEMBL135626,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Clc1ccccc1Cl,"1,2-Dichlorobenzene",-3.482,1,147.00399999999996,0,1,0,0.0,-3.05,RFFLAFLAYFXFSW-UHFFFAOYSA-N,7239.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Denser than water and insoluble in water. Flash point 150 °F. Toxic by inhalation and ingestion. Used to make other chemicals, solvents, fumigants and insecticides and for many other uses.",CHEMBL298461,,
+Sc2nc1ccccc1s2 ,Sc2nc1ccccc1s2 ,mercaptobenzothiazole,-3.411,1,167.25799999999998,1,2,0,12.89,-3.18,YXIWHUQXZSMYRE-UHFFFAOYSA-N,697993.0,"This molecule is a pale yellow to tan crystalline powder with a disagreeable odor. (NTP, 1992)",CHEMBL111654,,
+Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,"2,2',3,3',4,4',5,5',6,6'-PCB",-9.589,1,498.66200000000026,0,2,1,0.0,-11.6,ONXPZLFXDMAPRO-UHFFFAOYSA-N,16318.0,These molecules is a polychlorobiphenyl that is biphenyl in which all of the hydrogens are replaced by chlorines. It is a polychlorobiphenyl and a member of pentachlorobenzenes.,CHEMBL14774,,
+COc2c1occc1cc3ccc(=O)oc23 ,COc2c1occc1cc3ccc(=O)oc23 ,Methoxsalen,-3.25,1,216.19199999999995,0,3,1,52.58,-3.664,QXKHYNVANLEOEG-UHFFFAOYSA-N,4114.0,"This molecule is an odorless white to cream-colored crystalline solid. Bitter taste followed by tingling sensation. (NTP, 1992)",CHEMBL416,,
+[C][C][=Branch1][C][=O][N],CC(=O)N,Acetamide,0.494,1,59.068,1,0,0,43.09,1.58,DLFVBJFMPXGRIB-UHFFFAOYSA-N,178.0,"This molecule appears as colorless crystals with a mousy odor (NTP, 1999). Low toxicity., This molecule is a member of the class of acetamides that results from the formal condensation of acetic acid with ammonia. It is a monocarboxylic acid amide, a N-acylammonia and a member of acetamides. It is a tautomer of an acetimidic acid., This molecule is used primarily as a solvent and a plasticizer. Workers may be exposed in the plastics and chemical industries. It causes mild skin irritation from acute (short-term) exposure. No information is available on the chronic (long-term), reproductive/developmental, or carcinogenic effects of acetamide in humans. EPA has not classified acetamide for carcinogenicity., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Convolvulus erinaceus, Marasmius oreades, and other organisms with data available., This molecule is found in red beetroot. This molecule (or acetic acid amide or ethanamide), CH3CONH2, the amide of acetic acid, is a white crystalline solid in pure form. It is produced by dehydrating ammonium acetate. This molecule has been shown to exhibit anti-microbial, anti-inflammatory, anti-arthritic and antibiotic functions. This molecule belongs to the family of Primary Carboxylic Acid Amides. These are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. (A3310, A3311, A3311, A3312)., This molecule is a mineral with formula of CH3CONH2. The corresponding IMA (International Mineralogical Association) number is IMA1974-039. The IMA symbol is Ace.",CHEMBL16081,,
+[C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Cc1cccc2ccccc12,1-Methylnaphthalene,-3.802,1,142.201,0,2,0,0.0,-3.7,QPUYECUOLPXSFR-UHFFFAOYSA-N,7002.0,"This molecule appears as bluish-brown oil or a clear yellow liquid. Coal tar or mothball odor. (NTP, 1992)",CHEMBL383808,,
+CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,Napropamide,-4.088,1,271.36,0,2,5,29.540000000000003,-3.57,WXZVAROIGSFCFJ-UHFFFAOYSA-N,27189.0,"This molecule is a monocarboxylic acid amide that is propanamide substituted by two ethyl groups at the nitrogen atom and a naphthalen-1-yloxy group at position 2. It is an aromatic ether, a monocarboxylic acid amide and a member of naphthalenes.",CHEMBL1877460,,
+[C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C],CC(O)C(C)(C)C,"3,3-Dimethyl-2-butanol",-1.2919999999999998,1,102.177,1,0,0,20.23,-0.62,DFOXKPDFWGNLJU-UHFFFAOYSA-N,10045.0,This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.,CHEMBL457417,,
+[C][C][C][C][=Branch1][C][=O][O][C][C],CCCC(=O)OCC,Methyl pentanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.36,OBNCKNCVKJNDBV-UHFFFAOYSA-N,7762.0,"This molecule appears as a clear colorless liquid with a pineapple-like odor. Flash point 78 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid. It has a role as a plant metabolite. It is functionally related to an ethanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Chaenomeles speciosa, Psidium guajava, and other organisms with data available.",CHEMBL44800,,
+CC2=CC(=O)c1ccccc1C2=O ,CC2=CC(=O)c1ccccc1C2=O ,Menadione,-2.667,1,172.18299999999996,0,2,0,34.14,-3.03,MJVAVZPDRWSRRC-UHFFFAOYSA-N,4055.0,"This molecule is a member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia. It has a role as a nutraceutical, a human urinary metabolite, an angiogenesis inhibitor, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an antineoplastic agent. It is a member of 1,4-naphthoquinones and a vitamin K.",CHEMBL590,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],c1ccc2c(c1)ccc3ccccc32,Phenanthrene,-4.518,2,178.23399999999998,0,3,0,0.0,-5.26,YNPNZTXNASCQKK-UHFFFAOYSA-N,995.0,"This molecule appears as colorless monoclinic crystals with a faint aromatic odor. Solutions exhibit a blue fluorescence. (NTP, 1992)",CHEMBL46730,,22266.0
+[C][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1],Cc1ccnc(C)c1,"2,4-Dimethylpyridine",-2.0980000000000003,1,107.156,0,1,0,12.89,0.38,JYYNAJVZFGKDEQ-UHFFFAOYSA-N,7936.0,"This molecule is a member of methylpyridines., This molecule is a natural product found in Nicotiana tabacum with data available.",CHEMBL5286019,,
+[C][C][C][C][C][C][C][C][C][O],CCCCCCCCCO,1-Nonanol,-2.46,1,144.258,1,0,7,20.23,-3.01,ZWRUINPWMLAQRD-UHFFFAOYSA-N,8914.0,"This molecule appears as colorless liquid with a rose or fruity odor. Floats on water. Freezing point 23 °F. (USCG, 1999)",CHEMBL24563,,
+[Br][C][Br],BrCBr,Dibromomethane,-1.883,1,173.83499999999998,0,0,0,0.0,-1.17,FJBFPHVGVWTDIP-UHFFFAOYSA-N,3024.0,This molecule appears as a colorless liquid with a pleasant odor. Insoluble in water and denser than water. May be toxic by ingestion. Used as a solvent and as a motor fuel.,CHEMBL1229889,,
+[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,Dexamethasone,-3.4,1,392.4670000000002,3,4,2,94.83,-3.59,UREBDLICKHMUKA-UHFFFAOYSA-N,3003.0,This molecule is a 21-hydroxy steroid.,CHEMBL1393513,,
+[C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=C][Ring1][O],Cc1ccc2cc(C)ccc2c1,"2,6-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.89,YGYNBBAUIYTWBF-UHFFFAOYSA-N,11387.0,This molecule is a dimethylnaphthalene carrying methyl groups at positions 2 and 6. It has a role as an environmental contaminant.,CHEMBL194983,,
+[C][C][S][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C],CCSC(=O)N(CC(C)C)CC(C)C,Butylate,-3.4530000000000003,1,217.378,0,0,5,20.31,-3.68,BMTAFVWTTFSTOG-UHFFFAOYSA-N,16181.0,This molecule is a tertiary amine.,CHEMBL1873329,,
+O=N(=O)OCC(CON(=O)=O)ON(=O)=O ,O=N(=O)OCC(CON(=O)=O)ON(=O)=O ,nitroglycerin,-2.029,1,227.085,0,0,8,157.11,-2.22,SNIOPGDIGTZGOP-UHFFFAOYSA-N,4510.0,This molecule appears as a mixture of nitroglycerin and ethanol. If ethanol evaporates the nitroglycerin becomes shock sensitive and may detonate by friction or impact.,CHEMBL730,,
+Nc1cccc(c1)N(=O)=O,Nc1cccc(c1)N(=O)=O,m-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.19,XJCVRTZCHMZPBD-UHFFFAOYSA-N,7423.0,"This molecule appears as yellow needles or yellow powder. (NTP, 1992)",CHEMBL14068,,
+[C][C][C][C][Cl],CCCCCl,1-Chlorobutane,-1.94,1,92.569,0,0,2,0.0,-2.03,VFWCMGCRMGJXDK-UHFFFAOYSA-N,8005.0,This molecule appears as a water white liquid with a sharp odor. Flash point 20 °F. Boiling point 77-78 °C (173 °F). Density 7.5 lb / gal. Slightly soluble in water. Vapors are heavier than air. Used in the manufacture of a variety of organic chemicals.,CHEMBL47259,,
+ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl ,ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl ,triforine,-3.715,1,430.9340000000001,2,1,6,64.68,-4.19,XEOXEBNPBKUGJH-UHFFFAOYSA-N,,,,O=CNC(N1C=CN(C(NC=O)C(Cl)(Cl)Cl)C=C1)C(Cl)(Cl)Cl,
+[C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][Ring2][=C][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,Fluridone,-4.249,1,329.321,0,3,2,22.0,-4.445,YWBVHLJPRPCRSD-UHFFFAOYSA-N,43079.0,This molecule is a phenylpyridine. It has a role as a carotenoid biosynthesis inhibitor.,CHEMBL1887342,,
+Nc3cc2c1ccccc1ccc2c4ccccc34 ,Nc3cc2c1ccccc1ccc2c4ccccc34 ,6-aminochrysene,-4.849,1,243.309,1,4,0,26.02,-6.2,KIVUHCNVDWYUNP-UHFFFAOYSA-N,17534.0,This molecule is a carbopolycyclic compound.,CHEMBL313154,,47869.0
+[C][C][C][C][C][C][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,Estrone,-3.872,1,270.372,1,4,0,37.3,-3.955,DNXHEGUUPJUMQT-UHFFFAOYSA-N,698.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL756,,
+CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,RTI 17,-4.227,1,269.373,0,3,1,19.37,-4.706,ZSLBEMKAJDJVND-UHFFFAOYSA-N,15301081.0,"cid is 15301081,compound_name is 11-Ethyl-6-methylpyrido[3,2-c][1,5]benzodiazepine-5-thione,cid_paras is 15301081,Molecular_Weight is 269.4,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 269.09866866,Monoisotopic_Mass is 269.09866866,Topological_Polar_Surface_Area is 51.5,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 346,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCN1c2ccccc2N(C)C(=S)c2cccnc21,
+[C][C][C][O][Ring1][Ring1],CC1CO1,"1,2-Propylene oxide",-0.358,1,58.08,0,1,0,12.53,-0.59,GOOHAUXETOMSMM-UHFFFAOYSA-N,6378.0,"This molecule appears as a clear colorless volatile liquid with an ethereal odor. Flash point -35 °F. Boiling point 95 °F. Density 6.9 lb./gal. Flammable over a wide range of vapor-air concentrations. If contaminated, may polymerize with evolution of heat and possible rupture of container. Vapors irritate eyes, skin, and respiratory system. Prolonged contact with skin may result in delayed burns. Vapors heavier than air. Used as a fumigant, in making detergents and lubricants, and to make other chemicals., This molecule is an epoxide that is oxirane substituted by a methyl group at position 2. It is functionally related to an oxirane., This molecule is used in the production of polyethers (the primary component of polyurethane foams) and propylene glycol. Acute (short-term) exposure of humans and animals to propylene oxide has caused eye and respiratory tract irritation. Dermal contact, even with dilute solutions, has caused skin irritation and necrosis in humans. This molecule is also a mild central nervous system (CNS) depressant in humans. Inflammatory lesions of the nasal cavity, trachea, and lungs and neurological effects have been observed in animals chronically (long-term) exposed to propylene oxide by inhalation. This molecule has been observed to cause tumors at or near the site of administration in rodents, causing forestomach tumors following ingestion via gavage (experimentally placing the chemical in the stomach) and nasal tumors after inhalation exposure. EPA has classified propylene oxide as a Group B2, probable human carcinogen., This molecule is a synthetic, highly-flammable, volatile, colorless liquid that is soluble in water and miscible with many organic solvents. Propylene oxide is used primarily as a chemical intermediate in the production of polyethers and propylene glycol. It is also used as a pesticide and a fumigant for the sterilization of packaged foods and plastic medical instruments. Acute inhalation exposure to vapors of this compound can result in respiratory tract irritation, coughing, difficulty in breathing (dyspnea) and buildup of fluid in the lungs (pulmonary edema) that can possibly lead to pneumonia. Inhale high concentrations of the vapors for short time periods may cause headache, motor weakness, incoordination, ataxia and coma. Contact with propylene oxide can irritate the eyes and skin. It is reasonably anticipated to be a human carcinogen. (NCI05)",CHEMBL2251584,,
+O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,Nitrazepam,-3.4730000000000003,1,281.271,1,3,2,84.6,-3.796,KJONHKAYOJNZEC-UHFFFAOYSA-N,4506.0,"This molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a GABA modulator, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone and a C-nitro compound.",CHEMBL13209,,
+[C][C][N][C][=Branch1][C][=S][N][C][C],CCNC(=S)NCC,"1,3-diethylthiourea",-1.028,1,132.232,2,0,2,24.06,-1.46,FLVIGYVXZHLUHP-UHFFFAOYSA-N,2735009.0,"Buff solid or white powder. (NTP, 1992)",CHEMBL1611590,,
+[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],Oc1cc(Cl)cc(Cl)c1Cl,"2,3,5-Trichlorophenol",-3.78,1,197.448,1,1,0,20.23,-2.67,WWGQHTJIFOQAOC-UHFFFAOYSA-N,13619.0,"Long colorless needles or white chalky solid. (NTP, 1992)",CHEMBL1569358,,
+[C][C][C][C][C][=Branch1][C][=O][O][C],CCCCC(=O)OC,Propyl propanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.34,HNBDRPTVWVGKBR-UHFFFAOYSA-N,12206.0,"This molecule is a clear colorless to yellowish oily liquid. (NTP, 1992), This molecule is a natural product found in Annona muricata, Actinidia chinensis, and other organisms with data available.",,CCCCC(=O)OC,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ccccc1,Aniline ,-1.632,1,93.129,1,1,0,26.02,-0.41,PAYRUJLWNCNPSJ-UHFFFAOYSA-N,6115.0,"This molecule is a clear to slightly yellow liquid with a characteristic odor. It does not readily evaporate at room temperature. This molecule is slightly soluble in water and mixes readily with most organic solvents. This molecule is used to make a wide variety of products such as polyurethane foam, agricultural chemicals, synthetic dyes, antioxidants, stabilizers for the rubber industry, herbicides, varnishes and explosives, This molecule appears as a yellowish to brownish oily liquid with a musty fishy odor. Melting point -6 °C; boiling point 184 °C; flash point 158 °F. Denser than water (8.5 lb / gal) and slightly soluble in water. Vapors heavier than air. Toxic by skin absorption and inhalation. Produces toxic oxides of nitrogen during combustion. Used to manufacture other chemicals, especially dyes, photographic chemicals, agricultural chemicals and others., This molecule is a primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens. It is a primary arylamine and a member of anilines., This molecule is an organic compound with the formula C6H5NH2. Consisting of an amine attached to a benzene ring, aniline is the prototypical aromatic amine. Being a precursor to many industrial chemicals, its main use is in the manufacture of precursors to polyurethane. Like most volatile amines, it possesses the somewhat unpleasant odour of rotten fish. Aniline is colorless, but it slowly oxidizes and resinifies in air, giving a red-brown tint to aged samples., This molecule is produced or used. The acute (short-term) and chronic (long-term) effects of aniline in humans consist mainly of effects on the lung, such as upper respiratory tract irritation and congestion. Chronic exposure may also result in effects on the blood. Human cancer data are insufficient to conclude that aniline is a cause of bladder tumors while animal studies indicate that aniline causes tumors of the spleen. EPA has classified aniline as a Group B2, probable human carcinogen., This molecule is a natural product found in Camellia sinensis and Trigonella foenum-graecum with data available., This molecule is an organic chemical compound, specifically a primary aromatic amine. It consists of a benzene ring attached to an amino group. This molecule is oily and, although colorless, it can be slowly oxidized and resinified in air to form impurities which can give it a red-brown tint. Its boiling point is 184 degree centigrade and its melting point is -6 degree centegrade. It is a liquid at room temperature. Like most volatile amines, it possesses a somewhat unpleasant odour of rotten fish, and also has a burning aromatic taste; it is a highly acrid poison. It ignites readily, burning with a large smoky flame. This molecule reacts with strong acids to form salts containing the anilinium (or phenylammonium) ion (C6H5-NH3+), and reacts with acyl halides (such as acetyl chloride (ethanoyl chloride), CH3COCl) to form amides. The amides formed from aniline are sometimes called anilides, for example CH3-CO-NH-C6H5 is acetanilide, for which the modern name is N-phenyl ethanamide. Like phenols, aniline derivatives are highly reactive in electrophilic substitution reactions. For example, sulfonation of aniline produces sulfanilic acid, which can be converted to sulfanilamide. Sulfanilamide is one of the sulfa drugs which were widely used as antibacterial in the early 20th century. This molecule was first isolated from the destructive distillation of indigo in 1826 by Otto Unverdorben. In 1834, Friedrich Runge isolated from coal tar a substance which produced a beautiful blue color on treatment with chloride of lime; this he named kyanol or cyanol. In 1841, C. J. Fritzsche showed that by treating indigo with caustic potash it yielded an oil, which he named aniline, from the specific name of one of the indigo-yielding plants, Indigofera anil, anil being derived from the Sanskrit, dark-blue.",CHEMBL538,,
+[C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][O][Ring1][#Branch1],Cc1cccc2c(C)cccc12,"1,5-Dimethlnapthalene",-4.147,1,156.228,0,2,0,0.0,-4.678999999999999,SDDBCEWUYXVGCQ-UHFFFAOYSA-N,11306.0,This molecule is a dimethylnaphthalene.,CHEMBL435106,,
+NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,hydrochlorothiazide,-1.72,1,297.745,3,2,1,118.36,-2.63,JZUFKLXOESDKRF-UHFFFAOYSA-N,3639.0,"Crystals or white powder. (NTP, 1992), This molecule is a benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure. It has a role as a xenobiotic, an environmental contaminant, a diuretic and an antihypertensive agent. It is a benzothiadiazine, a sulfonamide and an organochlorine compound., This molecule is the most commonly prescribed thiazide diuretic. It is indicated to treat edema and hypertension. This molecule use is common but declining in favour of angiotensin converting enzyme inhibitors. Many combination products are available containing hydrochlorothiazide and angiotensin converting enzyme inhibitors or angiotensin II receptor blockers.  This molecule was granted FDA approval on 12 February 1959., This molecule is a Thiazide Diuretic. The physiologic effect of hydrochlorothiazide is by means of Increased Diuresis., This molecule is a short acting thiazide diuretic. This molecule (HCTZ) is widely used to treat hypertension and edema. This agent's metabolite appears to preferentially bind to and accumulate in red blood cells. This agent is primarily excreted by the kidneys., A thiazide diuretic often considered the prototypical member of this class. It reduces the reabsorption of electrolytes from the renal tubules. This results in increased excretion of water and electrolytes, including sodium, potassium, chloride, and magnesium. It has been used in the treatment of several disorders including edema, hypertension, diabetes insipidus, and hypoparathyroidism.",CHEMBL435,,
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][O][=C][Ring1][#Branch2][Ring1][=Branch1],C1=Cc2cccc3cccc1c23,Acenapthylene,-3.682,2,152.19599999999994,0,3,0,0.0,-3.96,HXGDTGSAIMULJN-UHFFFAOYSA-N,9161.0,"This molecule is a colorless crystalline solid. Insoluble in water. Used in dye synthesis, insecticides, fungicides, and in the manufacture of plastics.",CHEMBL2132328,,
+[C][C][C][C][C][O][C][=Branch1][C][=O][C][C],CCCCCOC(=O)CC,Ethyl butyrate,-2.254,1,144.21399999999997,0,0,5,26.3,-1.28,TWSRVQVEYJNFKQ-UHFFFAOYSA-N,12217.0,"This molecule is a colorless liquid with an apple-like odor. Floats on water. (USCG, 1999)",,CCCCCOC(=O)CC,
+[C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][N],CCNc1nc(NC(C)C)nc(OC)n1,Atratone,-3.185,1,211.269,2,1,5,71.96000000000001,-2.084,PXWUKZGIHQRDHL-UHFFFAOYSA-N,15359.0,"This molecule is a diamino-1,3,5-triazine that is N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, an agrochemical and a herbicide. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine.",CHEMBL1231002,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,Benzo(a)pyrene,-6.007000000000001,2,252.316,0,5,0,0.0,-8.699,FMMWHPNWAFZXNH-UHFFFAOYSA-N,2336.0,This molecule appears as a liquid. Presents a threat to the environment. Immediate steps should be taken to limits its spread to the environment. Easily penetrates the soil and contaminates groundwater or nearby waterways.,CHEMBL31184,,14785.0
+[C][C][Br],CCBr,Bromoethane,-1.529,1,108.966,0,0,0,0.0,-1.09,RDHPKYGYEGBMSE-UHFFFAOYSA-N,6332.0,This molecule appears as a colorless volatile liquid. Slightly soluble in water and denser than water. Flash point below 0 °F. Vapors are heavier than air. Toxic by inhalation. Irritates skin and eyes. Used to make pharmaceuticals and as a solvent.,CHEMBL156378,,
+[C][C][C][#C][C][C],CCC#CCC,3-Hexyne,-1.933,1,82.14599999999999,0,0,0,0.0,-1.99,DQQNMIPXXNPGCV-UHFFFAOYSA-N,13568.0,"CID is 13568,compound_name is Hex-3-yne,cid_paras is 13568,Molecular_Weight is 82.14,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 82.078250319,Monoisotopic_Mass is 82.078250319,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 60.5,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;[AlfaAesarMSDS]",,CCC#CCC,
+CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,Digitoxin,-6.114,1,764.9499999999999,5,8,7,182.83,-5.292999999999999,WDJUZGPOPHTGOT-UHFFFAOYSA-N,3061.0,"This molecule is a natural product found in Digitalis cariensis, Digitalis lanata, and Adenium obesum with data available.",CHEMBL267817,,
+[C][C][C][=Branch1][C][=C][C],CCC(=C)C,2-Methyl-1-Butene,-1.994,1,70.13499999999999,0,0,1,0.0,-2.73,MHNNAWXXUZQSNM-UHFFFAOYSA-N,11240.0,This molecule appears as a colorless volatile liquid with a disagreeable odor. Insoluble in water and less dense than water. Vapors are heavier than air. Used to make other chemicals.,,C=C(C)CC,
+Oc1cccc2cccnc12 ,Oc1cccc2cccnc12 ,8-quinolinol,-2.725,1,145.16099999999997,1,2,0,33.120000000000005,-2.42,MCJGNVYPOGVAJF-UHFFFAOYSA-N,1923.0,"This molecule appears as white to off-white or faintly yellow crystalline powder. Phenolic odor. (NTP, 1992)",CHEMBL310555,,
+[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],C1CCc2ccccc2C1,"1,2,3,4-Tetrahydronapthalene",-3.447,2,132.20599999999996,0,2,0,0.0,-4.37,CXWXQJXEFPUFDZ-UHFFFAOYSA-N,8404.0,"This molecule appears as a light colored liquid. May be irritating to skin, eyes and mucous membranes.",CHEMBL1575635,,
+Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 ,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 ,phenolphthalein,-4.59,1,318.32800000000003,2,4,2,66.76,-2.9,KJFMBFZCATUALV-UHFFFAOYSA-N,4764.0,"This molecule appears as white or yellowish-white to pale orange fine crystalline powder. Odorless. Aqueous solution is acidic. Colorless to pH 8.5; pink to deep-red above pH 9. Colorless in presence of large amounts of alkali. Tasteless. (NTP, 1992)",CHEMBL63857,,
+[Br][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2],Brc1cc(Br)cc(Br)c1,"1,3,5-Tribromobenzene",-5.27,1,314.802,0,1,0,0.0,-5.6,YWDUZLFWHVQCHY-UHFFFAOYSA-N,,,,Brc1cc(Br)cc(Br)c1,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,Ronnel,-5.247000000000001,1,321.549,0,1,4,27.69,-5.72,JHJOOSLFWRRSGU-UHFFFAOYSA-N,9298.0,"This molecule is a white to light-tan crystalline solid. Mp: 41 °C, Density :1.49 g cm-3 at 25 °C. Biocidal (toxic to all animal life in differing degrees) by its action as a cholinesterase inhibitor. Used as an insecticide. Degrades readily in the environment by hydrolysis and oxidation.",CHEMBL1871418,,
+[C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2],Cc1cc(=O)[nH]c(=S)[nH]1,methylthiouracil,-0.547,1,142.18300000000002,2,1,0,48.65,-2.436,HWGBHCRJGXAGEU-UHFFFAOYSA-N,667493.0,"This molecule appears as white crystalline powder with an odor of onions and a bitter taste. A saturated aqueous solution is neutral or slightly acidic. (NTP, 1992)",CHEMBL1330588,,
+[C][O][C][=C][C][Branch1][Ring2][C][C][=C][=C][C][=C][Ring1][=Branch2][O],COc1cc(CC=C)ccc1O,Eugenol,-2.675,1,164.204,1,1,3,29.46,-1.56,RRAFCDWBNXTKKO-UHFFFAOYSA-N,3314.0,"This molecule appears as clear colorless pale yellow or amber-colored liquid. Odor of cloves. Spicy pungent taste. (NTP, 1992)",CHEMBL42710,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][=Branch1][C][Branch1][C][C][C][C][C][=C],O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,5-Allyl-5-isopropylbarbital,-1.706,1,210.233,2,1,3,75.27000000000001,-1.7080000000000002,UORJNBVJVRLXMQ-UHFFFAOYSA-N,6464.0,"This molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by an isopropyl and a prop-1-en-3-yl group at position 5.",CHEMBL7863,,
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=C][C][Ring1][=N][=C][Ring1][O][Ring1][#Branch1],c1cc2ccc3cccc4ccc(c1)c2c34,Pyrene,-4.957,2,202.256,0,4,0,0.0,-6.176,BBEAQIROQSPTKN-UHFFFAOYSA-N,31423.0,"This molecule is a colorless solid, solid and solutions have a slight blue fluorescence. Used in biochemical research. (EPA, 1998)",CHEMBL279564,,5745.0
+[C][C][O][C][Branch1][C][C][O][C][C],CCOC(C)OCC,"1,1-Diethoxyethane ",-0.899,1,118.176,0,0,4,18.46,-0.43,DHKHKXVYLBGOIT-UHFFFAOYSA-N,7765.0,This molecule appears as a clear colorless liquid with a pleasant odor. Boiling point 103-104 °C. Flash point -5 °F. Density 0.831 g / cm3. Slightly soluble in water. Vapors heavier than air. Moderately toxic and narcotic in high concentrations.,CHEMBL1338583,,
+[C][C][Branch1][C][C][C][O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=O],CC1(C)CON(Cc2ccccc2Cl)C1=O,Clomazone,-3.077,1,239.702,0,2,2,29.54,-2.338,KIEDNEWSYUYDSN-UHFFFAOYSA-N,54778.0,"This molecule is an isoxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-chlorobenzyl group at position 2 and two methyl groups at position 4. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes and an isoxazolidinone.",CHEMBL1076356,,
+[C][C][C][C][O][C][C][O],CCCCOCCO,2-Butoxyethanol,-0.775,1,118.176,1,0,5,29.46,-0.42,POAOYUHQDCAZBD-UHFFFAOYSA-N,8133.0,"This molecule appears as a colorless liquid with a mild, pleasant odor. Less dense than water. Flash point 160 °F. Irritates skin and eyes and may be toxic by ingestion. Used as a solvent and to make paints and varnish., This molecule is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171℃) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. It has a role as a protic solvent. It is a primary alcohol and a glycol ether., This molecule is a natural product found in Solanum tuberosum, Bidens pilosa, and other organisms with data available.",CHEMBL284588,,
+Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl,Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl,Quintozene,-5.098,1,295.336,0,1,1,43.14,-5.82,LKPLKUMXSAEKID-UHFFFAOYSA-N,6720.0,This molecule appears as crystalline pale yellow to white solid or powder with a musty moth ball odor. Insoluble in water and denser than water. Hence sinks in water.,CHEMBL468759,,
+[C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][=O],CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,Androsterone,-3.882,1,290.447,1,4,0,37.3,-4.402,QGXBDMJGAMFCBF-UHFFFAOYSA-N,225.0,This molecule is a natural product found in Arabidopsis thaliana with data available.,CHEMBL4744187,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][Branch1][Ring1][C][Cl][C][Branch1][C][Cl][C][Ring1][Branch2][=O],FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,Flurochloridone,-4.749,1,312.118,0,2,2,20.31,-4.047,OQZCSNDVOWYALR-UHFFFAOYSA-N,91677.0,"This molecule is a member of pyrrolidines, a member of (trifluoromethyl)benzenes and an organochlorine compound. It has a role as a carotenoid biosynthesis inhibitor, an agrochemical and a herbicide.",CHEMBL2272973,,372827.0
+[C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2ncccc2c1,Quinoline,-2.6630000000000003,2,129.16199999999998,0,2,0,12.89,-1.3,SMWDFEZZVXVKRB-UHFFFAOYSA-N,7047.0,"This molecule appears as a colorless liquid with a peculiar odor. Slightly denser than water. Contact may irritate to skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",CHEMBL14474,,
+COC(=O)c1cc(O)c(O)c(O)c1 ,COC(=O)c1cc(O)c(O)c(O)c1 ,methyl gallate,-1.913,1,184.147,3,1,1,86.99000000000001,-1.24,FBSFWRHWHYMIOG-UHFFFAOYSA-N,7428.0,"This molecule is a gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties. It has a role as a plant metabolite, an anti-inflammatory agent and an antioxidant.",CHEMBL65675,,33620.0
+OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,fluconazole,-2.418,1,306.276,1,3,5,81.64999999999999,-1.8,RFHAOTPXVQNOHP-UHFFFAOYSA-N,3365.0,This molecule is a triazole fungistatic agent used in the treatment of systemic and superficial fungal infections. This molecule therapy can cause transient mild-to-moderate serum aminotransferase elevations and is a known cause of clinically apparent acute drug induced liver injury.,CHEMBL106,,
+[Cl][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2],Clc2ccc1oc(=O)[nH]c1c2,Chlorzoxazone,-2.679,1,169.567,1,2,0,46.0,-2.8310000000000004,TZFWDZFKRBELIQ-UHFFFAOYSA-N,2733.0,"This molecule is a centrally acting muscle relaxant commonly used for low back pain. This molecule has been linked to rare instances of acute liver injury, a few of which have been fatal.",CHEMBL1371,,
+[Cl][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,4,4',5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-7.92,DJEUXBQAKBLKPO-UHFFFAOYSA-N,53038.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1,
+O=C1NC(=O)C(=O)C(=O)N1 ,O=C1NC(=O)C(=O)C(=O)N1 ,alloxan,0.436,1,142.07,2,1,0,92.34,-1.25,HIMXGTXNXJYFGB-UHFFFAOYSA-N,5781.0,"This molecule is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by oxo groups. It has a role as a hyperglycemic agent and a metabolite. It is functionally related to a barbituric acid.",CHEMBL1096009,,220396.0
+[Cl][C][C][C][Cl],ClCCCCl,"1,3-Dichloropropane",-1.618,1,112.987,0,0,2,0.0,-1.62,YHRUOJUYPBUZOS-UHFFFAOYSA-N,8881.0,"This molecule is a colorless watery liquid with a sweet odor. Sinks in water. Produces irritating vapor. (USCG, 1999)",CHEMBL157427,,94129.0
+[F][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],Fc1cccc(Br)c1,m-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.67,QDFKKJYEIFBEFC-UHFFFAOYSA-N,12124341.0,"cid is 12124341,compound_name is 1-bromo-3-(18F)fluoranylbenzene,cid_paras is 12124341,Molecular_Weight is 174.00,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 172.95058,Monoisotopic_Mass is 172.95058,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 74.9,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Fc1cccc(Br)c1,
+[Cl][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],Clc1ccc(Br)cc1,p-Chlorobromobenzene,-3.928,1,191.455,0,1,0,0.0,-3.63,NHDODQWIKUYWMW-UHFFFAOYSA-N,,,,Clc1ccc(Br)cc1,
+[C][C][Branch1][C][C][C][Branch1][C][C][C],CC(C)C(C)C,"2,3-Dimethylbutane",-2.584,1,86.178,0,0,1,0.0,-3.65,ZFFMLCVRJBZUDZ-UHFFFAOYSA-N,6589.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point -20 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is an alkane that is butane substituted by a methyl group at positions 2 and 3. It is an alkane and a volatile organic compound. It derives from a hydride of a butane., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL1344453,,
+[C][C][C][=C],CCC=C,1-Butene,-1.655,1,56.108,0,0,1,0.0,-1.94,VXNZUUAINFGPBY-UHFFFAOYSA-N,7844.0,"This molecule is a colorless gas. (NTP, 1992)",CHEMBL117210,,
+[Cl][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,4,5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.68,UCLKLGIYGBLTSM-UHFFFAOYSA-N,40234.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1,
+Nc1cc[nH]c(=O)n1 ,Nc1cc[nH]c(=O)n1 ,cytosine,0.051,1,111.104,2,1,0,71.77000000000001,-1.155,OPTASPLRGRRNAP-UHFFFAOYSA-N,597.0,"This molecule is an aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a pyrimidine nucleobase, a pyrimidone and an aminopyrimidine., This molecule is a pyrimidine base found in DNA and RNA that pairs with guanine., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Streptomyces antibioticus, Salmonella enterica, and other organisms with data available.",CHEMBL15913,,
+[F][C][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][Cl][Cl],FC(F)(Cl)C(F)(Cl)Cl,"1,1,2-Trichlorotrifluoroethane",-3.077,1,187.37500000000003,0,0,1,0.0,-3.04,AJDIZQLSFPQPEY-UHFFFAOYSA-N,6428.0,"This molecule is a colorless liquid with a sweet, ether-like odor. Sinks in water. (USCG, 1999)",CHEMBL478511,,
+[C][C][C][#N],CCC#N,Propionitrile,-0.2689999999999999,1,55.07999999999999,0,0,0,23.79,0.28,FVSKHRXBFJPNKK-UHFFFAOYSA-N,7854.0,"This molecule appears as a colorless liquid with an ether-like odor. Density 0.683 g / cm3. Flash point 61 °F. Toxic by inhalation, skin absorption, and ingestion. Vapors are heavier than air. Used as a solvent, and to make other chemicals., This molecule is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile., This molecule is a natural product found in Apis with data available., This molecule is a chemical compound of cyanide.",CHEMBL15871,,
+ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,"O,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-6.51,JWBOIMRXGHLCPP-UHFFFAOYSA-N,4211.0,"This molecule is a colorless powder. (NTP, 1992)",CHEMBL1670,,
+COc1ccccc1N(=O)=O,COc1ccccc1N(=O)=O,o-Nitroanisole,-2.346,1,153.13699999999997,0,1,2,52.37,-1.96,CFBYEGUGFPZCNF-UHFFFAOYSA-N,7048.0,This molecule is a member of the class of This molecules that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. It has a role as a carcinogenic agent.,CHEMBL166415,,98580.0
+[C][C][C][C][C][C][Branch1][P][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,Prasterone,-3.564,1,288.43100000000004,1,4,0,37.3,-4.12,FMGSKLZLMKYGDP-UHFFFAOYSA-N,76.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL31399,,
+[C][C][C][C][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][Branch2][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,Procymidone,-3.464,1,284.142,0,3,1,37.38,-4.8,QXJKBPAVAHBARF-UHFFFAOYSA-N,,,CHEMBL513678,,
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Ring1][P][=C][Ring1][#C][C][Ring1][=N][=C][Ring1][O][Ring1][#Branch1],c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,Benzo[ghi]perylene,-6.446000000000001,2,276.338,0,6,0,0.0,-9.018,GYFAGKUZYNFMBN-UHFFFAOYSA-N,9117.0,This molecule is a colorless to white crystalline solid. Water insoluble.,CHEMBL1880376,,
+CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O ,CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O ,Dinoseb,-3.715,1,240.21499999999995,1,1,4,106.51000000000002,-3.38,OWZPCEFYPSAJFR-UHFFFAOYSA-N,6950.0,"This molecule appears as orange-brown viscous liquid or orange-brown solid. Orange crystals when pure. Has a pungent odor. Used as a plant growth regulator; insecticide and herbicide. (EPA, 1998)",CHEMBL1892987,,
+[C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=Ring1][=C],c1c(OC)c(OC)C2C(=O)OCC2c1,meconin,-0.825,1,196.202,0,2,2,44.760000000000005,-1.899,TVDYTVXARUOWKL-UHFFFAOYSA-N,,,,COC1=C(OC)C2C(=O)OCC2C=C1,
+[O][C][C][Branch1][C][O][C][O],OCC(O)CO,Glycerol,0.688,1,92.094,3,0,2,60.69,1.12,PEDCQBHIVMGVHV-UHFFFAOYSA-N,753.0,"This molecule appears as a colorless to brown colored liquid. Combustible but may require some effort to ignite., This molecule is a triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups. It has a role as an osmolyte, a solvent, a detergent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a geroprotector. It is an alditol and a triol., This molecule is an intermediate in carbohydrate and lipid metabolism., This molecule is a Non-Standardized Chemical Allergen. The physiologic effect of glycerin is by means of Increased Histamine Release, and Cell-mediated Immunity, and Increased IgG Production., This molecule is a trihydroxyalcohol with localized osmotic diuretic and laxative effects. This molecule elevates the blood plasma osmolality thereby extracting water from tissues into interstitial fluid and plasma. This agent also prevents water reabsorption in the proximal tubule in the kidney leading to an increase in water and sodium excretion and a reduction in blood volume. Administered rectally, glycerin exerts a hyperosmotic laxative effect by attracting water into the rectum, thereby relieving constipation. In addition, glycerin is used as a solvent, humectant and vehicle in various pharmaceutical preparations., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Ophiopogon, Mus musculus, and other organisms with data available., This molecule is an important component of triglycerides (i.e. fats and oils) and of phospholipids. glycerol is a three-carbon substance that forms the backbone of fatty acids in fats. When the body uses stored fat as a source of energy, glycerol and fatty acids are released into the bloodstream. The glycerol component can be converted to glucose by the liver and provides energy for cellular metabolism.",CHEMBL692,,
+COc1ccccc1O ,COc1ccccc1O ,Guaiacol,-1.941,1,124.13899999999995,1,1,1,29.46,-1.96,LHGVFZTZFXWLCP-UHFFFAOYSA-N,460.0,"This molecule appears as colorless to amber crystals or liquid. Density (of solid) 1.129 g / cm3. Solidifies at 28 °C (82.4 °F), but may remain liquid for a long time even at a much lower temperature. Slightly water soluble. Soluble in aqueous sodium hydroxide. Used medicinally as an expectorant. Used, because of its anti-oxidant properties, as an anti-skinning agent for paints., This molecule is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It is functionally related to a catechol., This molecule is an agent thought to have disinfectant properties and used as an expectorant. This molecule is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. This molecule is also present in wood smoke, as a product of pyrolysis of lignin. This molecule has been found in the urine of patients with neuroblastoma and pheochromocytoma., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Verbascum lychnitis, Castanopsis cuspidata, and other organisms with data available., This molecule is a phenolic compound with a methoxy group and is the monomethyl ether of catechol. This molecule is readily oxidized by the heme iron of peroxidases including the peroxidase of cyclooxygenase (COX) enzymes. It therefore serves as a reducing co-substrate for COX reactions. This molecule is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. It is a yellowish aromatic oil that is now commonly derived from guaiacum or wood creosote. It is used medicinally as an expectorant, antiseptic, and local anesthetic. This molecule is used in traditional dental pulp sedation, and has the property of inducing cell proliferation; guaiacol is a potent scavenger of reactive oxygen radicals and its radical scavenging activity may be associated with its effect on cell proliferation. This molecule is also used in the preparation of synthetic vanillin. This molecule is also present in wood smoke, as a product of pyrolysis of lignin. This molecule has been found in the urine of patients with neuroblastoma and pheochromocytoma. (A3556, A3559).",CHEMBL13766,,
+CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,chlorpyrifos,-4.972,1,350.591,0,1,6,40.58,-5.67,SBPBAQFWLVIOKP-UHFFFAOYSA-N,2730.0,"This molecule is an insecticide that is a white crystal-like solid with a strong odor. It does not mix well with water, so it is usually mixed with oily liquids before it is applied to crops or animals. It may also be applied to crops in a capsule form. This molecule has been widely used in homes and on farms. In the home, it is used to control cockroaches, fleas, and termites; it is also used in some pet flea and tick collars. On the farm, it is used to control ticks on cattle and as a spray to control crop pests.",CHEMBL463210,,167892.0
+[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Cc1c2ccccc2cc3ccccc13,9-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-5.89,CPGPAVAKSZHMBP-UHFFFAOYSA-N,,,CHEMBL1797294,,
+[C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C],Cc1cc(=O)n(c2ccccc2)n1C,Antipyrene,-1.733,1,188.23,0,2,1,26.93,0.715,VEQOALNAAJBPNY-UHFFFAOYSA-N,2206.0,"This molecule is a pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at N-1 and C-5 and with a phenyl group at N-2. It has a role as a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic and an environmental contaminant.",CHEMBL277474,,
+[C][C][C][C][O][C],CCCCOC,Methyl butyl ether ,-1.072,1,88.14999999999999,0,0,3,9.23,-0.99,CXBDYQVECUFKRK-UHFFFAOYSA-N,12338.0,"This molecule appears as a clear liquid. Less dense than water and slightly soluble in water. Vapors heavier than air. May be toxic by inhalation or skin absorption and irritating to skin. Used as a gasoline additive., This molecule is a natural product found in Mangifera indica with data available.",,CCCCOC,
+[C][C][=C][N][=C][C][=N][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],Cc2cnc1cncnc1n2,7-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.8540000000000001,KOCYTWBTXZOUFS-UHFFFAOYSA-N,,,CHEMBL16164,,
+CCNc1nc(Cl)nc(NCC)n1 ,CCNc1nc(Cl)nc(NCC)n1 ,simazine,-2.8110000000000004,1,201.661,2,1,4,62.73,-4.55,ODCWYMIRDDJXKW-UHFFFAOYSA-N,5216.0,"This molecule is a white to off-white crystalline powder. (NTP, 1992)",CHEMBL1605837,,313360.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C],CN(C)C(=O)C,"N,N-Dimethylacetamide",0.123,1,87.12199999999999,0,0,0,20.31,1.11,FXHOOIRPVKKKFG-UHFFFAOYSA-N,31374.0,"This molecule appears as a clear colorless liquid with a faint odor similar to ammonia. About the same density as water. Flash point 145 °F. Vapors heavier than air. May by toxic by skin absorption. May irritate eyes and skin., This molecule is a member of the class of acetamides that is acetamide in which the hydrogens attached to the N atom have been replaced by two methyl groups respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a member of acetamides and a monocarboxylic acid amide. It is functionally related to an acetamide., This molecule is a dipolar aprotic solvent and reagent that may be used in the production of fibers and pharmaceuticals, and as a non-aldehyde fixative.",CHEMBL11873,,
+[C][S][C][=N][C][=Branch1][=N][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C],CSc1nc(nc(n1)N(C)C)N(C)C,Simetryn,-2.689,1,213.31,0,1,3,45.150000000000006,-2.676,PRLMFHYBTOQSLN-UHFFFAOYSA-N,12382883.0,"cid is 12382883,compound_name is 2-N,2-N,4-N,4-N-tetramethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine,cid_paras is 12382883,Molecular_Weight is 213.31,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 213.10481667,Monoisotopic_Mass is 213.10481667,Topological_Polar_Surface_Area is 70.4,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 159,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CSc1nc(N(C)C)nc(N(C)C)n1,
+[C][=C],C=C,Ethylene,-0.815,1,28.053999999999995,0,0,0,0.0,-0.4,VGGSQFUCUMXWEO-UHFFFAOYSA-N,6325.0,This molecule appears as a colorless gas with a sweet odor and taste. It is lighter than air. It is easily ignited and a flame can easily flash back to the source of the leak. Under prolonged exposure to fire or heat the containers may rupture violently and rocket. Can cause explosion.,CHEMBL117822,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][O],CC(C)(C)CCO,"3,3-Dimethyl-1-butanol",-1.365,1,102.177,1,0,1,20.23,-0.5,DUXCSEISVMREAX-UHFFFAOYSA-N,12233.0,"CID is 12233,compound_name is 3,3-Dimethyl-1-butanol,cid_paras is 12233,Molecular_Weight is 102.17,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 102.104465066,Monoisotopic_Mass is 102.104465066,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 42.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquidwithanodorlikealcohol;[AlfaAesarMSDS]",CHEMBL25029,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][C][=C],O=C1NC(=O)NC(=O)C1(CC)CC=C,5-Allyl-5-ethylbarbital,-1.368,1,196.206,2,1,3,75.27000000000001,-1.614,QPADNTZLUBYNEN-UHFFFAOYSA-N,48542.0,This molecule is a member of barbiturates.,CHEMBL1988479,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],Oc1ccc(Cl)c(Cl)c1Cl,"2,3,4-Trichlorophenol",-3.705,1,197.448,1,1,0,20.23,-2.67,HSQFVBWFPBKHEB-UHFFFAOYSA-N,27582.0,"This molecule appears as needles (from benzene and ligroin) or light peach solid. (NTP, 1992)",CHEMBL1341844,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccccc1,Anisole,-2.3680000000000003,1,108.13999999999996,0,1,1,9.23,-1.85,RDOXTESZEPMUJZ-UHFFFAOYSA-N,7519.0,"This molecule appears as a clear straw-colored liquid with an aromatic odor. Insoluble in water and the same density as water. Vapors heavier than air. Moderately toxic by ingestion. A skin irritant. Used to make perfumes, flavorings and as a solvent., This molecule is a monomethoxybenzene that is benzene substituted by a methoxy group. It has a role as a plant metabolite., This molecule is a natural product found in Peristeria elata, Phallus impudicus, and other organisms with data available.",CHEMBL278024,,5822.0
+[C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C],c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C,chloropropylate,-5.093,1,339.21800000000013,1,2,4,46.53,-4.53,XCKRRIQXHFBKKB-UHFFFAOYSA-N,,,,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1cccc(Cl)c1,
+CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O ,CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O ,aldosterone,-3.0660000000000003,1,360.4500000000001,2,4,3,91.67000000000002,-3.85,PQSUYGKTWSAVDQ-UHFFFAOYSA-N,,,CHEMBL4522869,,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring1],COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2,Difenoxuron,-3.928,1,286.331,1,2,4,50.8,-4.16,AMVYOVYGIJXTQB-UHFFFAOYSA-N,26576.0,"CID is 26576,compound_name is Difenoxuron,cid_paras is 26576,Molecular_Weight is 286.33,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 286.13174244,Monoisotopic_Mass is 286.13174244,Topological_Polar_Surface_Area is 50.8,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 320.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1,
+[C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCc1ccc(C)cc1,4-Ethyltoluene,-3.3280000000000003,1,120.19499999999996,0,1,1,0.0,-3.11,JRLPEMVDPFPYPJ-UHFFFAOYSA-N,12160.0,This molecule is a natural product found in Gossypium hirsutum and Carica papaya with data available.,CHEMBL195384,,
+[C][C][Branch1][C][C][S][C][Branch1][C][C][C],CC(C)SC(C)C,Diisopropylsulfide,-2.162,1,118.245,0,0,2,0.0,-2.24,XYWDPYKBIRQXQS-UHFFFAOYSA-N,12264.0,This molecule is an aliphatic sulfide.,,CC(C)SC(C)C,
+O=N(=O)c1cccc(c1)N(=O)=O,O=N(=O)c1cccc(c1)N(=O)=O,"1,3-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-2.29,WDCYWAQPCXBPJA-UHFFFAOYSA-N,7452.0,"This molecule is a yellow solid with a slight odor. Sinks in water. (USCG, 1999)",CHEMBL114070,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C],CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,Ethion,-5.471,1,384.4870000000002,0,0,12,36.92,-5.54,RIZMRRKBZQXFOY-UHFFFAOYSA-N,3286.0,"This molecule is an organophosphate pesticide. Pure ethion is a clear to yellowish liquid with an unpleasant sulfur-like smell. It does not occur naturally in the environment. This molecule is used in agriculture, mainly to control insects on citrus trees, but also on cotton, fruit and nut trees, and some vegetables. It may also be used on lawns and turf grasses, but it is not used in the home for pest control.",CHEMBL1713417,,
+CCC1(C(C)C)C(=O)NC(=O)NC1=O ,CCC1(C(C)C)C(=O)NC(=O)NC1=O ,probarbital,-1.6030000000000002,1,198.222,2,1,2,75.27000000000001,-2.21,HHLXJTDUHFBYAU-UHFFFAOYSA-N,,,CHEMBL2110696,,
+CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,cortisone acetate,-3.426,1,402.48700000000025,1,4,3,97.74,-4.21,ITRJWOMZKQRYTA-UHFFFAOYSA-N,,,,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C,
+Cc1ncc(N(=O)=O)n1CCO,Cc1ncc(N(=O)=O)n1CCO,Metronidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.22,VAOCPAMSLUNLGC-UHFFFAOYSA-N,4173.0,"This molecule is a white to pale-yellow crystalline powder with a slight odor. Bitter and saline taste. pH (saturated aqueous solution) about 6.5. (NTP, 1992)",CHEMBL137,,
+[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Nc1ccc(Cl)cc1,p-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.66,QSNSCYSYFYORTR-UHFFFAOYSA-N,7812.0,This molecule appears as a white or pale yellow solid. Melting point 69.5 °C.,CHEMBL15888,,
+[C][C][C][C][Branch1][C][C][Branch1][C][C][C][O],CCCC(C)(C)CO,"2,2-Dimethylpentanol",-1.719,1,116.20399999999998,1,0,3,20.23,-1.52,QTOMCRXZFDHJOL-UHFFFAOYSA-N,16911.0,"CID is 16911,compound_name is 2,2-Dimethylpentan-1-ol,cid_paras is 16911,Molecular_Weight is 116.2,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 116.12011513,Monoisotopic_Mass is 116.12011513,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 57.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCC(C)(C)CO,
+[C][C][=C][O][C][=Ring1][Branch1],c1ccoc1,Furane,-1.837,2,68.07499999999999,0,1,0,13.14,-0.82,YLQBMQCUIZJEEH-UHFFFAOYSA-N,8029.0,"This molecule appears as a clear colorless liquid with a strong odor. Flash point below 32 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31℃) colourless liquid. It has a role as a carcinogenic agent, a hepatotoxic agent and a Maillard reaction product. It is a mancude organic heteromonocyclic parent, a member of furans and a monocyclic heteroarene., This molecule is a clear, colorless, flammable liquid cyclic ether with an ethereal odor. This molecule is used as an intermediate in the production of tetrahydrofuran, pyrrole and thiophene. Inhalation exposure to this substance causes eye and skin irritation and central nervous system depression. This molecule is mutagenic in animals and is reasonably anticipated to be a human carcinogen based on evidence of carcinogenicity in experimental animals. (NCI05), This molecule is a natural product found in Coffea arabica, Solanum lycopersicum, and Perilla frutescens with data available., This molecule is a colorless, flammable, highly volatile liquid with a boiling point close to room temperature. It is soluble in common organic solvents, including alcohol, ether and acetone, but is insoluble in water. It is toxic and may be carcinogenic. This molecule is used as a starting point to other specialty chemicals. This molecule is a heterocyclic organic compound, consisting of a five-membered aromatic ring with four carbon atoms and one oxygen. The class of compounds containing such rings are also referred to as furans. This molecule is aromatic because one of the lone pairs of electrons on the oxygen atom is delocalized into the ring, creating a 4n+2 aromatic system (see Huckel's rule) similar to benzene. Because of the aromaticity, the molecule is flat and lacks discrete double bonds. The other lone pair of electrons of the oxygen atom extends in the plane of the flat ring system. The sp2 hybridization is to allow one of the lone pairs of oxygen to reside in a p orbital and thus allow it to interact within the pi-system. The Feist-Benary synthesis is a classic way to synthesize furans, although many syntheses have been developed. One of the simplest synthesis methods for furans is the reaction of 1,4-diketones with phosphorus pentoxide (P2O5) in the Paal-Knorr Synthesis. The thiophene formation reaction of 1,4-diketones with Lawesson's reagent also forms furans as side products. 2,4-Disubstituted furans can be synthesized by sulfone-mediated cyclization of 1,3-diketones",CHEMBL278980,,5724.0
+[C][O][C][C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][N],COCCCNc1nc(NC(C)C)nc(SC)n1,Methoproptryne,-3.259,1,271.39,2,1,8,71.96000000000001,-2.928,DDUIUBPJPOKOMV-UHFFFAOYSA-N,13290.0,"This molecule is a member of 1,3,5-triazines.",,COCCCNc1nc(NC(C)C)nc(SC)n1,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][Ring1][Branch1],CN(C)C(=O)NC1CC2CC1C3CCCC23,Norea,-2.47,1,222.332,1,3,1,32.34,-3.1710000000000003,YGLMVCVJLXREAK-UHFFFAOYSA-N,16556.0,This molecule is a primary aliphatic amine.,,CN(C)C(=O)NC1CC2CC1C1CCCC21,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)c1ccccc1,t-Butylbenzene ,-3.554,1,134.22199999999998,0,1,0,0.0,-3.66,YTZKOQUCBOVLHL-UHFFFAOYSA-N,7366.0,This molecule is a natural product found in Chrysanthemum indicum and Gossypium hirsutum with data available.,CHEMBL1797277,,
+[C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][S][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,kebuzone,-2.645,1,322.36400000000003,0,3,5,57.690000000000005,-3.27,LGYTZKPVOAIUKX-UHFFFAOYSA-N,3824.0,These molecules is a pyrazolidine that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by an oxo group. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazolidines and a methyl ketone. It is functionally related to a phenylbutazone.,CHEMBL2107720,,
+CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C ,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C ,prednisolone acetate,-3.507,1,402.48700000000014,2,4,3,100.90000000000002,-4.37,LRJOMUJRLNCICJ-UHFFFAOYSA-N,,,CHEMBL1519597,,
+[C][C][C][O][C],CCCOC,Methyl propyl ether ,-0.718,1,74.12299999999999,0,0,2,9.23,-0.39,VNKYTQGIUYNRMY-UHFFFAOYSA-N,11182.0,"This molecule appears as a colorless volatile liquid with an ether-like odor. Less dense than water and insoluble in water. Vapors heavier than air. May be narcotic by inhalation in high concentrations. Used as a solvent and to make other chemicals., This molecule is a natural product found in Basella alba with data available.",,CCCOC,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C],CC(C)OC(=O)C,Isopropyl acetate,-1.1909999999999998,1,102.133,0,0,1,26.3,-0.55,JMMWKPVZQRWMSS-UHFFFAOYSA-N,7915.0,"This molecule appears as a clear colorless liquid. Flash point 40 °F. Vapors are heavier than air. Contact with the material may irritate skin, eyes or mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used as a solvent., This molecule is a natural product found in Solanum lycopersicum and Nicotiana tabacum with data available.",CHEMBL1608674,,
+[Br][C][=C][C][=C][C][=C][Ring1][=Branch1],Brc1ccccc1,Bromobenzene,-3.345,1,157.01,0,1,0,0.0,-2.55,QARVLSVVCXYDNA-UHFFFAOYSA-N,7961.0,Mobile clear colorless liquid with a pungent odor. Flash point 124 °F. Denser than water and insoluble in water. Hence sinks in water. Vapors are heavier than air. A skin irritant.,CHEMBL16068,,5751.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCOC(=O)c1ccc(O)cc1,Ethyl-p-hydroxybenzoate ,-2.761,1,166.176,1,1,2,46.53,-2.35,NUVBSKCKDOMJSU-UHFFFAOYSA-N,8434.0,"This molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol, It has a role as an antimicrobial food preservative, an antifungal agent, a plant metabolite and a phytoestrogen. It is a paraben and an ethyl ester.",CHEMBL15841,,
+[O][=C][N][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][=N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Butanoyloxymethylphenytoin,-3.469,1,352.39000000000004,1,3,6,75.71,-5.071000000000001,UPQWMVAELITTGQ-UHFFFAOYSA-N,10360656.0,"cid is 10360656,compound_name is Phenytoin,3-CH2OC(=O)CH2CH2CH3,cid_paras is 10360656,Molecular_Weight is 352.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 352.14230712,Monoisotopic_Mass is 352.14230712,Topological_Polar_Surface_Area is 75.7,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 518,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,
+CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,testosterone propionate,-4.87,1,344.4950000000001,0,4,2,43.370000000000005,-5.37,PDMMFKSKQVNJMI-UHFFFAOYSA-N,,,CHEMBL297687,,25961.0
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][Ring1][S][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,Coronene,-6.885,2,300.36000000000007,0,7,0,0.0,-9.332,VPUGDVKSAQVFFS-UHFFFAOYSA-N,9115.0,This molecule is a ortho- and peri-fused polycyclic arene that consists of six peri-fused benzene rings.,,c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61,
+O=c1[nH]cnc2[nH]ncc12 ,O=c1[nH]cnc2[nH]ncc12 ,allopurinol,-0.84,1,136.114,2,2,0,74.43,-2.266,OFCNXPDARWKPPY-UHFFFAOYSA-N,135401907.0,"This molecule is an odorless tasteless white microcrystalline powder. (NTP, 1992)",CHEMBL1467,,
+[Cl][C][=C],ClC=C,Chloroethylene,-1.188,1,62.499,0,0,0,0.0,-1.75,BZHJMEDXRYGGRV-UHFFFAOYSA-N,6338.0,"This molecule is a colorless gas. It burns easily and it is not stable at high temperatures. It has a mild, sweet odor. It is a manufactured substance that does not occur naturally. It can be formed when other substances such as trichloroethane, trichloroethylene, and tetrachloroethylene are broken down. This molecule is used to make polyvinyl chloride (PVC). PVC is used to make a variety of plastic products, including pipes, wire and cable coatings, and packaging materials. This molecule is also known as chloroethene, chloroethylene, and ethylene monochloride.",CHEMBL2311071,,
+CN(C)C(=O)C(c1ccccc1)c2ccccc2 ,CN(C)C(=O)C(c1ccccc1)c2ccccc2 ,diphenamid,-3.147,1,239.318,0,2,3,20.31,-2.98,QAHFOPIILNICLA-UHFFFAOYSA-N,13728.0,This molecule appears as colorless to off-white crystals. Used as an herbicide.,CHEMBL2252192,,
+[Br][C][Branch1][C][Br][Branch1][C][Br][Br],BrC(Br)(Br)Br,Tetrabromomethane,-4.063,1,331.62699999999995,0,0,0,0.0,-3.14,HJUGFYREWKUQJT-UHFFFAOYSA-N,11205.0,This molecule appears as a colorless crystalline solid. Much more dense than water and insoluble in water. Toxic by ingestion. Vapors are narcotic in high concentration. Used to make other chemicals.,,BrC(Br)(Br)Br,
+CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 ,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 ,RTI 22,-4.408,1,296.374,1,3,2,48.47,-4.871,ZLVJUFHIMOUPMS-UHFFFAOYSA-N,,,,CCN1c2cc(N(C)C)cc(C)c2NC(=O)c2cccnc21,
+O=C1NC(=O)c2ccccc12 ,O=C1NC(=O)c2ccccc12 ,phthalimide,-1.882,1,147.13299999999998,1,2,0,46.17,-2.61,XKJCHHZQLQNZHY-UHFFFAOYSA-N,6809.0,"This molecule is a white to light tan powder. Slightly acidic. (NTP, 1992)",CHEMBL277294,,7113.0
+[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,Fenarimol,-4.1080000000000005,1,331.202,1,3,3,46.010000000000005,-4.38,NHOWDZOIZKMVAI-UHFFFAOYSA-N,43226.0,Pure white crystalline solid. Used as a fungicide. Irritates skin and mucous membranes.,CHEMBL28971,,13526.0
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)c1ccccc1,Methyl benzoate ,-2.462,1,136.14999999999998,0,1,1,26.3,-1.85,QPJVMBTYPHYUOC-UHFFFAOYSA-N,7150.0,"This molecule appears as a crystalline solid or a solid dissolved in a liquid. Denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.",CHEMBL16435,,
+[C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O],Cn1ccc(=O)[nH]c1=O,1-methyluracil,-0.375,1,126.115,1,1,0,54.86,-0.807,XBCXJKGHPABGSD-UHFFFAOYSA-N,12009.0,"This molecule is a pyrimidone that is uracil with a methyl group substituent at position 1. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It is functionally related to a uracil., This molecule is a natural product found in Melochia pyramidata, Alangium salviifolium, and Ophiocordyceps sinensis with data available.",CHEMBL4797970,,688187.0
+CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 ,CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 ,oxyphenbutazone,-3.739,1,324.38000000000005,1,3,5,60.85000000000001,-3.73,HFHZKZSRXITVMK-UHFFFAOYSA-N,4641.0,"This molecule is a metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, an antineoplastic agent and an antimicrobial agent. It is a member of pyrazolidines and a member of phenols. It is functionally related to a phenylbutazone.",CHEMBL1228,,
+Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl ,Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl ,"2,2',3,5'-PCB",-6.155,1,291.9920000000001,0,2,1,0.0,-6.47,ALDJIKXAHSDLLB-UHFFFAOYSA-N,38875.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(Cl)c(-c2cccc(Cl)c2Cl)c1,
+[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][S][Branch1][C][N][=Branch1][C][=O][=O],CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,Quinethazone,-2.184,1,289.7440000000001,3,2,2,101.29,-3.29,AGMMTXLNIQSRCG-UHFFFAOYSA-N,6307.0,"Fibrous crystals or white powder. (NTP, 1992), This molecule is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 6 and 7 by ethyl, sulfamoyl and chloro groups respectively; a thiazide-like diuretic used to treat hypertension. It has a role as an antihypertensive agent and a diuretic., This molecule is a thiazide diuretic indicated for hypertension. Patients may experience adverse reactions such as dizziness, dry mouth, nausea, and hypokalemia., This molecule is a long-acting, quinazolinesulfonamide derivative with thiazide-like diuretic activity. This molecule acts in a similar manner to that of other typical thiazide diuretics and is no longer commercially available in the United States.",CHEMBL1532,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,Diuron,-3.301,1,233.098,1,1,1,32.34,-3.8,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,3120.0,"This molecule is a white crystalline solid. It is a wettable powder. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. It can cause illness by inhalation, skin absorption and/or ingestion. It is used as a herbicide.",CHEMBL278489,,5723.0
+[C][C][C][=C][C][Ring1][Branch1],C1CC=CC1,Cyclopentene ,-1.72,2,68.11900000000001,0,1,0,0.0,-2.1,LPIQUOYDBNQMRZ-UHFFFAOYSA-N,8882.0,"This molecule appears as a colorless liquid. Less dense than water and insoluble in water. Flash point below 0 °F. Vapors heavier than air. Inhalation of high concentrations may be narcotic. Used to make rubber and plastics., This molecule is a cycloalkene that is cyclopentane having one endocyclic double bond., This molecule is a natural product found in Trichoderma harzianum with data available.",CHEMBL1797299,,
+[C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][=Branch2][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O],C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O),alloxantin,0.919,1,286.156,6,2,1,191.0,-1.99,IWDDXZKCDHOOSF-UHFFFAOYSA-N,6435.0,This molecule is a natural product found in Corbicula japonica with data available.,,O=C1NC(=O)C(O)(C2(O)C(=O)NC(=O)NC2=O)C(=O)N1,
+[C][C][C][C][C][C][C][C][C],CCCCCCCCC,Nonane,-3.678,1,128.259,0,0,6,0.0,-5.88,BKIMMITUMNQMOS-UHFFFAOYSA-N,8141.0,"This molecule appears as a clear colorless liquid with a sharp odor. Flash point 86 °F. Insoluble in water and less dense than water. Contact may irritate eyes and possibly injury the cornea. May irritate skin. Vapor inhalation may cause irritation. Prolonged inhalation may lead to breathing difficulty. Ingestion causes abdominal discomfort, nausea and diarrhea., This molecule is a straight chain alkane composed of 9 carbon atoms. It has a role as a volatile oil component and a plant metabolite., This molecule is a natural product found in Hypericum foliosum, Hypericum gentianoides, and other organisms with data available.",CHEMBL335900,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Oc1ccccc1Cl,2-Chlorophenol,-2.553,1,128.558,1,1,0,20.23,-1.06,ISPYQTSUDJAMAB-UHFFFAOYSA-N,7245.0,"This molecule appears as a colorless to amber liquid with an unpleasant, penetrating odor. Density 1.265 g / cm3. Sinks in water and slowly dissolves. Freezing point 7 °C (46 °F). Boiling point 175 °C (347 °F).",CHEMBL108877,,
+[C][=C][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#C],c1cccc2c3c(C)cc4ccccc4c3ccc12,5-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.59,GOHBXWHNJHENRX-UHFFFAOYSA-N,19427.0,This molecule appears as purple crystals. Water insoluble.,CHEMBL1797269,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOc1ccccc1,Phenetole,-2.66,1,122.16699999999996,0,1,2,9.23,-2.33,DLRJIFUOBPOJNS-UHFFFAOYSA-N,7674.0,"This molecule is an aromatic ether in which the ether oxygen is bonded to an ethyl and a phenyl group., This molecule is a natural product found in Scutellaria barbata with data available.",CHEMBL499585,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C=Cc1ccccc1,ethyl cinnamate,-3.0980000000000003,1,176.215,0,1,3,26.3,-3.0,KBEBGUQPQBELIU-UHFFFAOYSA-N,7649.0,"This molecule is a natural product found in Origanum syriacum, Hedychium spicatum, and other organisms with data available.",CHEMBL3182745,,
+[C][C][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=Branch1][C][=O][C][=Ring1][Branch2][Cl][C][Branch1][C][C][Branch1][C][C][C],Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,Terbacil,-3.033,1,216.668,1,1,0,54.86,-2.484,NBQCNZYJJMBDKY-UHFFFAOYSA-N,22188.0,This molecule appears as colorless crystals. Non corrosive. Used as an herbicide.,CHEMBL1901822,,
+Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,Clonazepam,-3.707,1,315.716,1,3,2,84.6,-3.499,DGBIGWXXNGSACT-UHFFFAOYSA-N,2802.0,"This molecule is a benzodiazepine used predominantly as an anticonvulsant as adjunctive therapy in management of epilepsy. Therapy with clonazepam is not associated with serum aminotransferase elevations, and clinically apparent liver injury from clonazepam, if it occurs at all, must be exceedingly rare.",CHEMBL452,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],Cc1ccc(cc1)S(=O)(=O)N,p-Toluenesulfonamide ,-1.815,1,171.22099999999998,1,1,1,60.16,-1.74,LMYRWZFENFIFIT-UHFFFAOYSA-N,6269.0,This molecule is a sulfonamide that is benzenesulfonamide bearing a methyl group at position 4.,CHEMBL574,,
+[C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][#C],CC(OC(=O)Nc1cccc(Cl)c1)C#C,Chlorbufam,-3.629,1,223.659,1,1,2,38.33,-2.617,ULBXWWGWDPVHAO-UHFFFAOYSA-N,16073.0,This molecule is a carbamate ester.,CHEMBL1613685,,315447.0
+[C][C][C][C][C][C][Branch1][C][C][C],CCCCCC(C)C,2-Methylheptane,-3.3080000000000003,1,114.232,0,0,4,0.0,-5.08,JVSWJIKNEAIKJW-UHFFFAOYSA-N,11594.0,"This molecule is an alkane., This molecule is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (L1296)",,CCCCCC(C)C,
+[C][C][Branch1][C][C][C][Branch1][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Cyhalothrin,-6.905,1,449.8560000000001,0,3,6,59.32000000000001,-8.176,ZXQYGBMAQZUVMI-UHFFFAOYSA-N,,,,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,
+CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,Apazone,-2.9,1,300.3620000000001,0,3,2,56.220000000000006,-3.5380000000000003,MPHPHYZQRGLTBO-UHFFFAOYSA-N,26098.0,"These molecules is a member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid. It has a role as a uricosuric drug and a non-steroidal anti-inflammatory drug. It derives from a hydride of a 1,2,4-benzotriazine.",CHEMBL1565476,,
+[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,Diazepam,-4.05,1,284.74600000000004,0,3,1,32.67,-3.754,AAOVKJBEBIDNHE-UHFFFAOYSA-N,3016.0,"This molecule is an off-white to yellow crystalline powder. Practically odorless. Tasteless at first with a bitter aftertaste. (NTP, 1992), This molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant, an anxiolytic drug, an anticonvulsant and a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound., A benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of gamma-aminobutyric acid activity. It is used in the treatment of severe anxiety disorders, as a hypnotic in the short-term management of insomnia, as a sedative and premedicant, as an anticonvulsant, and in the management of alcohol withdrawal syndrome. (From Martindale, The Extra Pharmacopoeia, 30th ed, p589)  Given diazepam's storied history as a commonly used and effective medication for a variety of indications, contemporary advancements in the formulation and administration of the agent include the development and US FDA approval of an auto-injectable formulation for the rapid treatment of uncontrolled seizures in 2015-2016. Combining diazepam, a proven effective therapy for acute repetitive seizures, with an auto-injector designed for subcutaneous administration that is quickly and easily administered offers the potential for complete, consistent drug absorption and rapid onset of effect. This current development is subsequently an important addition to the rescue therapy tool chest for patients with epilepsy., This molecule is a Benzodiazepine., This molecule is a benzodiazepine derivative with anti-anxiety, sedative, hypnotic and anticonvulsant properties. This molecule potentiates the inhibitory activities of gamma-aminobutyric acid (GABA) by binding to the GABA receptor, located in the limbic system and the hypothalamus. This increases the frequency of chloride channel opening, allowing the flow of chloride ions into the neuron and ultimately leading to membrane hyperpolarization and a decrease in neuronal excitability., This molecule is a natural product found in Physalis angulata, Mentha spicata, and other organisms with data available., This molecule is a benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of gamma-aminobutyric acid activity. It is used in the treatment of severe anxiety disorders, as a hypnotic in the short-term management of insomnia, as a sedative and premedicant, as an anticonvulsant, and in the management of alcohol withdrawal syndrome. (From Martindale, The Extra Pharmacopoeia, 30th ed, p589).",CHEMBL12,,
+[C][C][C][Branch1][C][O][C][Branch1][C][C][C],CCC(O)C(C)C,2-Methyl-3-pentanol,-1.308,1,102.177,1,0,2,20.23,-0.7,ISTJMQSHILQAEC-UHFFFAOYSA-N,11264.0,This molecule is a natural product found in Camellia sinensis with data available.,,CCC(O)C(C)C,
+CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O ,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O ,fensulfothion,-3.283,1,308.36100000000005,0,1,7,44.760000000000005,-2.3,XDNBJTQLKCIJBV-UHFFFAOYSA-N,8292.0,"This molecule appears as oily yellow or brown liquid. Used as an insecticide, nematocide and mosquito larvicide. (EPA, 1998)",CHEMBL3186021,,
+[C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][C][O][C][Ring1][Branch2],CC1(C)C2CCC1(C)C(O)C2,borneol,-2.423,1,154.253,1,2,0,20.23,-2.32,DTGKSKDOIYIVQL-UHFFFAOYSA-N,64685.0,"This molecule is a bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has a role as a volatile oil component and a metabolite.",CHEMBL1097205,,
+[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O,Testosterone,-3.659,1,288.431,1,4,0,37.3,-4.02,MUMGGOZAMZWBJJ-UHFFFAOYSA-N,5408.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL268313,,
+[C][C][C][C][C][C][C],CCCCCCC,Heptane,-2.97,1,100.205,0,0,4,0.0,-4.53,IMNFDUFMRHMDMM-UHFFFAOYSA-N,8900.0,"This molecule is a clear colorless liquids with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). It has a role as a non-polar solvent and a plant metabolite. It is a volatile organic compound and an alkane., This molecule is a natural product found in Vitis rotundifolia, Patrinia villosa, and other organisms with data available., This molecule is found in cardamom. Heptane is an alkane hydrocarbon with the chemical formula CH3(CH2)8CH3. Heptane has 9 isomers, or 11 if enantiomers are counted. (Wikipedia). This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",CHEMBL134658,,
+[O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Oc1cccc2ccccc12,1-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.22,KJCVRFUGPWSIIH-UHFFFAOYSA-N,7005.0,This molecule is a naphthol carrying a hydroxy group at position 1. It has a role as a genotoxin and a human xenobiotic metabolite.,CHEMBL122617,,72674.0
+[C][/C][C][C][C][C][C][Ring1][=Branch1][\C],C/C1CCCCC1\C,"cis-1,2-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.3,KVZJLSYJROEPSQ-UHFFFAOYSA-N,11416.0,"CID is 11416,compound_name is 1,2-Dimethylcyclohexane,cid_paras is 11416,Molecular_Weight is 112.21,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 112.12520051,Monoisotopic_Mass is 112.12520051,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 56.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;[AlfaAesarMSDS]",,CC1CCCCC1C,
+COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O ,COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O ,Trimazosin,-3.958,1,435.48100000000034,2,3,6,132.5,-3.638,YNZXWQJZEDLQEG-UHFFFAOYSA-N,37264.0,This molecule is a N-arylpiperazine.,CHEMBL513301,,
+[C][C][C][=C][C][Ring1][Branch1][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],C1Cc2c3c1cccc3cc4c2ccc5ccccc54,Cholanthrene,-5.942,2,254.332,0,5,0,0.0,-7.85,KVFJBIQWENJTDM-UHFFFAOYSA-N,,,CHEMBL41430,,
+[C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][=C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][C][C][C][Ring2][Ring1][Branch1][Ring1][P][C],CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,Medrogestone,-4.593,1,340.5070000000001,0,4,1,34.14,-5.27,HCFSGRMEEXUOSS-UHFFFAOYSA-N,,,CHEMBL1716834,,
+[C][C][C][C][C][C][=Branch1][C][=O][C],CCCCCC(=O)C,2-Heptanone,-1.554,1,114.188,0,0,4,17.07,-1.45,CATSNJVOTSVZJV-UHFFFAOYSA-N,8051.0,"This molecule appears as a clear colorless liquid. Flash point 126 °F. Less dense than water and only slightly soluble in water. Hence floats on water. Vapors heavier than air. Density 6.8 lb / gal. Used as a synthetic flavoring and in perfumes., This molecule is a dialkyl ketone with methyl and pentyl as the alkyl groups. It has a role as a pheromone and a mouse metabolite. It is a dialkyl ketone and a methyl ketone., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Zingiber mioga, and other organisms with data available.",CHEMBL18893,,
+COP(=O)(NC(C)=O)SC ,COP(=O)(NC(C)=O)SC ,Acephate,-0.416,1,183.169,1,0,3,55.4,0.54,YASYVMFAVPKPKE-UHFFFAOYSA-N,1982.0,This molecule appears as a white solid. Used as a contact and systemic insecticide.,CHEMBL2133249,,
+[C][C][C][C][S][P][=Branch1][C][=O][Branch1][=Branch1][S][C][C][C][C][S][C][C][C][C],CCCCSP(=O)(SCCCC)SCCCC,DEF,-4.074,1,314.5220000000001,0,0,12,17.07,-5.14,ZOKXUAHZSKEQSS-UHFFFAOYSA-N,5125.0,This molecule is a colorless to pale yellow liquid with a skunk-like odor; it is used only as a defoliant (a chemical that removes leaves) for cotton plants. Removing the leaves keeps certain pests that may be found on the leaves from damaging the cotton before it is picked.,CHEMBL1901047,,
+[C][=C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][O],c1cC2C(=O)NC(=O)C2cc1,phthalamide,-0.636,1,149.149,1,2,0,46.17,-2.932,RDHHZPRHIKNBBI-UHFFFAOYSA-N,12211561.0,"cid is 12211561,compound_name is Dihydrophthal-imide,cid_paras is 12211561,Molecular_Weight is 149.15,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 149.047678466,Monoisotopic_Mass is 149.047678466,Topological_Polar_Surface_Area is 46.2,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 250,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C1NC(=O)C2C=CC=CC12,
+NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl ,NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl ,Trichlomethiazide,-2.98,1,380.662,3,2,2,118.36,-2.68,LMJSLTNSBFUCMU-UHFFFAOYSA-N,5560.0,"This molecule is a benzothiadiazine, hydrogenated at positions 2, 3 and 4 and substituted with an aminosulfonyl group at C-7, a chloro substituent at C-6 and a dichloromethyl group at C-3 and with S-1 as an S,S-dioxide. A sulfonamide antibiotic, it is used as a diuretic to treat oedema (including that associated with heart failure) and hypertension. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide antibiotic.",CHEMBL1054,,
+[C][C][=C][Branch1][C][C][C],CC=C(C)C,2-Methy-2-Butene,-1.994,1,70.13499999999999,0,0,0,0.0,-2.56,BKOOMYPCSUNDGP-UHFFFAOYSA-N,10553.0,This molecule appears as a clear colorless liquid with a petroleum-like odor. Less dense than water and insoluble in water. Hence floats on water. Vapors heavier than air.,,CC=C(C)C,
+[C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],Cc1ccc(C)c(C)c1,"1,2,4-Trimethylbenzene",-3.343,1,120.195,0,1,0,0.0,-3.31,GWHJZXXIDMPWGX-UHFFFAOYSA-N,7247.0,"This molecule appears as a liquid. Flash point near 130 °F. Less dense than water and insoluble in water. Vapors irritate eyes, throat, and nose. Used in dyes and pharmaceuticals., This molecule is a trimethylbenzene carrying methyl groups at positions 1, 2 and 4. It has a role as a neurotoxin., This molecule is a natural product found in Carica papaya, Camellia sinensis, and Artemisia herba-alba with data available., This molecule is a colorless liquid with chemical formula C9H12. It is a flammable aromatic hydrocarbon with a strong odor. It occurs naturally in coal tar and petroleum (about 3%). It is nearly insoluble in water, but well-soluble in ethanol, diethyl ether, and benzene.",CHEMBL1797280,,
+[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],Oc1cc(Cl)c(Cl)cc1Cl,"2,4,5-Trichlorophenol ",-3.78,1,197.448,1,1,0,20.23,-2.21,LHJGJYXLEPZJPM-UHFFFAOYSA-N,7271.0,"This molecule appears as colorless needles, gray flakes or off-white lumpy solid. Phenolic odor. Formerly used as a fungicide and bactericide.",CHEMBL109095,,
+c1ccc2c(c1)cnc3ccccc23 ,c1ccc2c(c1)cnc3ccccc23 ,phenanthridine,-3.713,2,179.22199999999998,0,3,0,12.89,-2.78,RDOWQLZANAYVLL-UHFFFAOYSA-N,9189.0,This molecule appears as crystalline needles. Mutagenic.,CHEMBL504941,,
+[C][C][C][C][Branch1][C][C][Branch1][C][O][C][C],CCCC(C)(O)CC,3-Methyl-3-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-0.98,KYWJZCSJMOILIZ-UHFFFAOYSA-N,11708.0,"CID is 11708,compound_name is 3-Methyl-3-hexanol,cid_paras is 11708,Molecular_Weight is 116.2,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 116.12011513,Monoisotopic_Mass is 116.12011513,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 61.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCC(C)(O)CC,
+[C][C][C][C][C][C][C][C],CCCCCCCC,Octane,-3.324,1,114.232,0,0,5,0.0,-5.24,TVMXDCGIABBOFY-UHFFFAOYSA-N,356.0,"This molecule is a colorless liquid with an odor of gasoline. Less dense than water and insoluble in water. Hence floats on water. Produces irritating vapor., This molecule is a straight chain alkane composed of 8 carbon atoms. It has a role as a xenobiotic., This molecule is a natural product found in Castanopsis cuspidata, Thymus longicaulis, and other organisms with data available., This molecule is an alkane with the chemical formula C8H18. It has 18 isomers. One of the isomers, 2,2,4-trimethylpentane or isooctane, is of major importance, as it has been selected as the 100 point on the octane rating scale, with n-heptane as the zero point. This molecule ratings are ratings used to represent the anti-knock performance of petroleum-based fuels (octane is less likely to prematurely combust under pressure than heptane), given as the percentage of 2,2,4-trimethylpentane in an 2,2,4-trimethylpentane / n-heptane mixture that would have the same performance. It is an important constituent of gasoline.",CHEMBL134886,,
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],c1ccc2cc3ccccc3cc2c1,Anthracene,-4.518,2,178.23399999999995,0,3,0,0.0,-6.35,MWPLVEDNUUSJAV-UHFFFAOYSA-N,8418.0,"These molecules are a group of over 100 different chemicals that are formed during the incomplete burning of coal, oil and gas, garbage, or other organic substances like tobacco or charbroiled meat. PAHs are usually found as a mixture containing two or more of these compounds, such as soot. Some PAHs are manufactured. These pure PAHs usually exist as colorless, white, or pale yellow-green solids. PAHs are found in coal tar, crude oil, creosote, and roofing tar, but a few are used in medicines or to make dyes, plastics, and pesticides.",CHEMBL333179,,
+[N][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NNc1ccccc1,Phenylhydrazine,-1.866,1,108.14399999999998,2,1,1,38.05,0.07,HKOOXMFOFWEVGF-UHFFFAOYSA-N,7516.0,"This molecule appears as pale yellow crystals. Melting point 66 °F. Becomes an oily liquid. Toxic by ingestion, inhalation and skin absorption. Flash point 192 °F. Autoignition temperature 345 °F. Soluble in alcohol.",CHEMBL456807,,171018.0
+[C][C][C][=O],CCC=O,Propionaldehyde,-0.3939999999999999,1,58.08,0,0,1,17.07,0.58,NBBJYMSMWIIQGU-UHFFFAOYSA-N,527.0,"This molecule appears as a clear colorless liquid with an overpowering fruity-like odor. Less dense than water. Flash point 15 °F. Vapors are heavier than air., This molecule is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has a role as an Escherichia coli metabolite. It is an alpha-CH2-containing aldehyde and a member of propanals., This molecule is used in the manufacture of plastics, in the synthesis of rubber chemicals, and as a disinfectant and preservative. Limited information is available on the health effects of propionaldehyde. No information is available on the acute (short-term), chronic (long-term), reproductive, developmental or carcinogenic effects of propionaldehyde in humans. Animal studies have reported that exposure to high levels of propionaldehyde, via inhalation, results in anesthesia and liver damage, and intraperitoneal exposure results in increased blood pressure. EPA has not classified propionaldehyde for carcinogenicity., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Coffea arabica, Perilla frutescens var. frutescens, and other organisms with data available.",CHEMBL275626,,5816.0
+[C][C][C][C][C][C][C][C][Ring1][Branch2],C1CCCCCCC1,Cyclooctane,-3.355,2,112.216,0,1,0,0.0,-4.15,WJTCGQSWYFHTAC-UHFFFAOYSA-N,9266.0,"CID is 9266,compound_name is Cyclooctane,cid_paras is 9266,Molecular_Weight is 112.21,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 112.12520051,Monoisotopic_Mass is 112.12520051,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 24.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;mp=14.8degC;[AlfaAesarMSDS]",CHEMBL452651,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring2][C][C][=C][C][C][=C],O=C1NC(=O)NC(=O)C1(CC=C)CC=C,"5,5-Diallylbarbital",-1.471,1,208.217,2,1,4,75.27000000000001,-2.077,FDQGNLOWMMVRQL-UHFFFAOYSA-N,5842.0,This molecule is a member of barbiturates.,CHEMBL267719,,
+[Cl][C][Branch1][C][Cl][Cl],ClC(Cl)Cl,Trichloromethane,-1.812,1,119.378,0,0,0,0.0,-1.17,HEDRZPFGACZZDS-UHFFFAOYSA-N,6212.0,"This molecule is a colorless liquid with a pleasant, nonirritating odor and a slightly sweet taste. It will burn only when it reaches very high temperatures. In the past, chloroform was used as an inhaled anesthetic during surgery, but it isn't used that way today. Today, chloroform is used to make other chemicals and can also be formed in small amounts when chlorine is added to water. Other names for chloroform aretrichloromethaneandmethyl trichloride.",CHEMBL44618,,
+Sc1nccc(=O)[nH]1 ,Sc1nccc(=O)[nH]1 ,thiouracil,-0.992,1,128.15599999999998,2,1,0,45.75,-2.273,ZEMGGZBWXRYJHK-UHFFFAOYSA-N,1269845.0,This molecule is a nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. It has a role as an antithyroid drug and a metabolite. It is a thiocarbonyl compound and a nucleobase analogue. It is functionally related to a uracil.,CHEMBL345768,,
+[Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,Pencycuron,-5.126,1,328.843,1,3,4,32.34,-5.915,OGYFATSSENRIKG-UHFFFAOYSA-N,91692.0,"This molecule is a member of the class of phenylureas that is urea which is substituted by p-chlorobenzyl and cyclopentyl groups at position 1 and a phenyl group at position 3. A fungicide used to control diseases caused by Rhizoctonia solani and Pellicularia spp. It is not highly toxic to mammals but is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as an antifungal agrochemical. It is a member of monochlorobenzenes and a member of phenylureas. It is functionally related to an aniline.",CHEMBL2229452,,
+[C][C][=C][C][C][C][C][Ring1][=Branch1],CC1=CCCCC1,1-Methylcyclohexene ,-2.574,1,96.17300000000002,0,1,0,0.0,-3.27,CTMHWPIWNRWQEG-UHFFFAOYSA-N,11574.0,This molecule is a natural product found in Houttuynia cordata with data available.,,CC1=CCCCC1,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][=O],CCCCC(CC)C=O,2-Ethylhexanal,-2.232,1,128.21499999999995,0,0,5,17.07,-2.13,LGYNIFWIKSEESD-UHFFFAOYSA-N,31241.0,"This molecule is a white liquid with a mild odor. Floats on water. (USCG, 1999), This molecule is a saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA). It has a role as a fungal metabolite and a bacterial xenobiotic metabolite.",CHEMBL1558074,,
+COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,Khellin,-3.603,1,260.24499999999995,0,3,2,61.81,-3.0210000000000004,HSMPDPBYAYSOBC-UHFFFAOYSA-N,3828.0,"This molecule is a furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. It has a role as a vasodilator agent, a bronchodilator agent, an anti-asthmatic agent and a cardiovascular drug. It is an organic heterotricyclic compound, an oxacycle and a furanochromone. It is functionally related to a 5H-furo[3,2-g]chromen-5-one., This molecule is a natural product found in Ammi visnaga, Annona muricata, and other organisms with data available.",CHEMBL44746,,22395.0
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][C][C][Branch1][C][C][C],O=C1NC(=O)NC(=O)C1(CC)CCC(C)C,5-Ethyl-5-(3-methylbutyl)barbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.658,VIROVYVQCGLCII-UHFFFAOYSA-N,2164.0,"This molecule is a white crystalline solid with no odor and a slightly bitter taste. (NTP, 1992)",CHEMBL267894,,
+[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][#C][=C][Ring1][#Branch2][Ring1][=Branch1],c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,Benzo(j)fluoranthene,-6.007000000000001,2,252.316,0,5,0,0.0,-8.0,KHNYNFUTFKJLDD-UHFFFAOYSA-N,9152.0,This molecule appears as yellow crystals. Insoluble in water.,CHEMBL1797298,,
+[C][C][C][Branch1][Ring1][C][C][C][=O],CCC(CC)C=O,2-Ethylbutanal,-1.523,1,100.161,0,0,3,17.07,-1.52,UNNGUFMVYQJGTD-UHFFFAOYSA-N,7359.0,"This molecule appears as a clear colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is an organooxygen compound.",CHEMBL273782,,
+[C][C][C][O][C][C][C],CCCOCCC,Dipropyl ether,-1.426,1,102.177,0,0,4,9.23,-1.62,POLCUAVZOMRGSN-UHFFFAOYSA-N,8114.0,This molecule appears as a colorless liquid with a strong odor. Less dense than water and slightly soluble in water. Vapors are heavier than air. In high concentrations the vapors may be narcotic.,CHEMBL3187166,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCCCO,1-Tetradecanol,-4.231,1,214.393,1,0,12,20.23,-5.84,HLZKNKRTKFSKGZ-UHFFFAOYSA-N,8209.0,"This molecule is a colorless thick liquid (heated) with a faint alcohol odor. Solidifies and floats on water. (USCG, 1999)",CHEMBL24022,,
+[O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],Oc1c(Cl)ccc(Cl)c1Cl,"2,3,6-Trichlorophenol",-3.572,1,197.448,1,1,0,20.23,-2.64,XGCHAIDDPMFRLJ-UHFFFAOYSA-N,13618.0,"This molecule appears as colorless needles or purple crystalline solid. Taste threshold concentration: 0.0005 mg/L. Odor threshold concentration (detection): 0.3 mg. (NTP, 1992)",CHEMBL1458681,,
+[N][C][=Branch1][C][=O][N],NC(=O)N,Urea,0.8320000000000001,1,60.056,2,0,0,69.11,0.96,XSQUKJJJFZCRTK-UHFFFAOYSA-N,1176.0,"This molecule appears as solid odorless white crystals or pellets. Density 1.335 g /cc. Noncombustible., This molecule is a carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O). It has a role as a flour treatment agent, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a fertilizer. It is a monocarboxylic acid amide and a one-carbon compound. It is functionally related to a carbonic acid. It is a tautomer of a carbamimidic acid., A compound formed in the liver from ammonia produced by the deamination of amino acids. It is the principal end product of protein catabolism and constitutes about one half of the total urinary solids., This molecule is a nitrogenous compound containing a carbonyl group attached to two amine groups with osmotic diuretic activity. In vivo, urea is formed in the liver via the urea cycle from ammonia and is the final end product of protein metabolism. Administration of urea elevates blood plasma osmolality, resulting in enhanced flow of water from tissues, including the brain, cerebrospinal fluid and eye, into interstitial fluid and plasma, thereby decreasing pressure in those tissues and increasing urine outflow., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Panaeolus antillarum, Ascochyta medicaginicola, and other organisms with data available., This molecule is a mineral with formula of CO(N3-H2)2 or CO(NH2)2. The corresponding IMA (International Mineralogical Association) number is IMA1972-031. The IMA symbol is Ur.",CHEMBL985,,
+[C][C][C][C][#C],CCCC#C,1-Pentyne,-1.446,1,68.11899999999999,0,0,1,0.0,-1.64,IBXNCJKFFQIKKY-UHFFFAOYSA-N,12309.0,"CID is 12309,compound_name is 1-Pentyne,cid_paras is 12309,Molecular_Weight is 68.12,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 1,Exact_Mass is 68.062600255,Monoisotopic_Mass is 68.062600255,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 5,Formal_Charge is 0,Complexity is 44.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;Notmiscibleordifficulttomixinwater;[MSDSonline]"",""Markup"":[{""Start"":54,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962",CHEMBL16262,,
+[Br][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],Brc1cccc(Br)c1,"1,3-Dibromobenzene",-4.298,1,235.906,0,1,0,0.0,-3.54,JSRLURSZEMLAFO-UHFFFAOYSA-N,7927.0,This molecule is a dibromobenzene carrying bromo groups at positions 1 and 3.,,Brc1cccc(Br)c1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCCCCCCCO,1-Octadecanol,-5.649,1,270.50099999999986,1,0,16,20.23,-8.4,GLDOVTGHNKAZLK-UHFFFAOYSA-N,8221.0,"This molecule is a long-chain primary fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms. It has a role as a plant metabolite, a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol, a fatty alcohol 18:0 and a primary alcohol. It derives from a hydride of an octadecane.",CHEMBL24640,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)Nc1ccccc1,Acetanilide,-1.857,1,135.16599999999997,1,1,1,29.1,-1.33,FZERHIULMFGESH-UHFFFAOYSA-N,904.0,"This molecule is a white to gray solid. (NTP, 1992)",CHEMBL269644,,3773.0
+[C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][O][C][C][Branch1][C][O][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][C][Ring1][Branch2][=C][Ring1][N][C][=Ring1][S][Ring2][Ring1][=Branch1],c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,hematein,-1.795,1,300.266,4,4,0,107.22,-2.7,HLUCICHZHWJHLL-UHFFFAOYSA-N,,,CHEMBL1360563,,250812.0
+[C][=N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=C][Ring1][#Branch2],c1nccc(C(=O)NN)c1,Isonazid,-0.7170000000000001,1,137.14200000000002,2,1,1,68.01,0.009,QRXWMOHMRWLFEY-UHFFFAOYSA-N,3767.0,"This molecule appears as odorless colorless or white crystals or white crystalline powder. Taste is slightly sweet at first and then bitter. pH (1% aqueous solution) 5.5-6.5. pH (5% aqueous solution) 6-8. (NTP, 1992)",CHEMBL64,,
+OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl ,OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl ,hydroxychlordene,-4.156000000000001,1,354.8749999999999,1,3,0,20.23,-5.46,YQWCIPIEEBVRNY-UHFFFAOYSA-N,25552.0,This molecule is a secondary alcohol.,,OC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,
+[C][C][Branch1][C][C][C][C][O][C][=O],CC(C)CCOC=O,Isopentyl formate,-1.449,1,116.15999999999998,0,0,4,26.3,-1.52,XKYICAQFSCFURC-UHFFFAOYSA-N,8052.0,"This molecule is the formate ester of isoamylol. It is functionally related to an isoamylol., This molecule is a natural product found in Plectranthus glabratus with data available.",,CC(C)CCOC=O,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)c1ccccc1,Acetophenone,-2.0780000000000003,1,120.15099999999995,0,1,1,17.07,-1.28,KWOLFJPFCHCOCG-UHFFFAOYSA-N,7410.0,"This molecule appears as a colorless liquid with a sweet pungent taste and odor resembling the odor of oranges. Freezes under cool conditions. Slightly soluble in water and denser than water. Hence sinks in water. Vapor heavier than air. A mild irritant to skin and eyes. Vapors can be narcotic in high concentrations. Used as a flavoring, solvent, and polymerization catalyst., This molecule is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has a role as a photosensitizing agent, an animal metabolite and a xenobiotic., This molecule is used for fragrance in soaps and perfumes, as a flavoring agent in foods, and as a solvent for plastics and resins. Acute (short-term) exposure to acetophenone vapor may produce skin irritation and transient corneal injury in humans. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of acetophenone in humans. EPA has classified acetophenone as a Group D, not classifiable as to human carcinogenicity., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Hypericum hyssopifolium, and other organisms with data available.",CHEMBL274467,,
+c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,biquinoline,-4.9030000000000005,2,256.308,0,4,1,25.78,-5.4,WPTCSQBWLUUYDV-UHFFFAOYSA-N,,,,c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C],CCOP(=O)(OCC)OCC,Triethyl phosphate,-0.953,1,182.156,0,0,6,44.760000000000005,0.43,DQWPFSLDHJDLRL-UHFFFAOYSA-N,6535.0,"This molecule appears as a colorless, corrosive liquid. Combustible. Slowly dissolves in water and sinks in water. Severely irritates skin, eyes and mucous membranes.",CHEMBL1236251,,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][=O],CC2(C)C1CCC(C)(C1)C2=O,D-fenchone,-2.158,1,152.237,0,2,0,17.07,-1.85,LHXDLQBQYFFVNW-UHFFFAOYSA-N,14525.0,"These molecules is a carbobicyclic compound that is fenchane in which the hydrogens at position 2 are replaced by an oxo group. It is a component of essential oil from fennel (Foeniculum vulgare). It has a role as a plant metabolite. It is a fenchane monoterpenoid, a cyclic terpene ketone and a carbobicyclic compound.",CHEMBL2268554,,
+[C][O][C][=C][N][=C][C][=N][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],COc2cnc1cncnc1n2,7-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-0.91,NMUINCUJOZFODB-UHFFFAOYSA-N,23422050.0,"cid is 23422050,compound_name is 7-Methoxypteridine,cid_paras is 23422050,Molecular_Weight is 162.15,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 162.05416083,Monoisotopic_Mass is 162.05416083,Topological_Polar_Surface_Area is 60.8,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 154.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cnc2cncnc2n1,
+ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl ,ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl ,Chlordene,-5.152,1,338.876,0,3,0,0.0,-5.64,XCJXQCUJXDUNDN-UHFFFAOYSA-N,,,,ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl,
+CC(C)N(=O)=O,CC(C)N(=O)=O,2-Nitropropane,-0.743,1,89.094,0,0,1,43.14,-0.62,FGLBSLMDCBOPQK-UHFFFAOYSA-N,398.0,"This molecule appears as colorless liquid with a mild fruity odor. May float on or sink in water. (USCG, 1999)",CHEMBL261886,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],c1ccc2c(c1)[nH]c3ccccc32,Carbazole,-3.836,2,167.21099999999998,1,3,0,15.79,-5.27,UJOBWOGCFQCDNV-UHFFFAOYSA-N,6854.0,"This molecule appears as white crystals, plates, leaflets or light tan powder. Sublimes readily. Exhibits strong fluorescence and long phosphorescence on exposure to ultraviolet light. (NTP, 1992)",CHEMBL243580,,
+[O][C][C][Branch1][C][O][C][Branch1][C][O][C][O],OCC(O)C(O)CO,Erythritol,0.675,1,122.12,4,0,3,80.92,0.7,UNXHWFMMPAWVPI-UHFFFAOYSA-N,8998.0,"This molecule is a tetritol that is butane substituted by hydroxy groups at positions 1, 2, 3 and 4., This molecule is a natural product found in Salacia chinensis and Roccella phycopsis with data available.",CHEMBL402812,,
+[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCOC(=O)c1ccc(N)cc1,Risocaine,-2.709,1,179.21899999999997,1,1,3,52.32,-2.452,NBFQYHKHPBMJJV-UHFFFAOYSA-N,,,CHEMBL2107010,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],CNC(=O)C=C(C)OP(=O)(OC)OC,Azodrin,-0.949,1,223.165,1,0,5,73.86,0.6509999999999999,KRTSDMXIXPKRQR-UHFFFAOYSA-N,5371562.0,"This molecule appears as colorless crystals with a mild ester odor, commercial product is a reddish-brown solid. Used as a fast acting insecticide with both systemic and contact action against a wide range of pests on cotton, sugar cane, tobacco, potatoes, peanuts, tomatoes, and ornamentals. Very toxic.",,CNC(=O)C=C(C)OP(=O)(OC)OC,
+[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],O=C1CCC(=O)N1,Succinimide,0.282,1,99.089,1,1,0,46.17,0.3,KZNICNPSHKQLFF-UHFFFAOYSA-N,11439.0,"This molecule is a dicarboximide that is pyrrolidine which is substituted by oxo groups at positions 2 and 5. It is a pyrrolidinone and a dicarboximide., This molecule is a natural product found in Xanthium strumarium and Panax notoginseng with data available.",CHEMBL275661,,
+[C][C][C][Branch1][C][C][C][Branch1][C][C][C],CCC(C)C(C)C,"2,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.28,WGECXQBGLLYSFP-UHFFFAOYSA-N,11260.0,This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289),,CCC(C)C(C)C,
+CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C ,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C ,bupirimate,-3.4930000000000003,1,316.4270000000001,1,1,8,84.42,-4.16,DSKJPMWIHSOYEA-UHFFFAOYSA-N,38884.0,"This molecule is a member of the class of aminopyrimidines that is 2-ethylaminopyrimidine carrying methyl, butyl and dimethylaminosulfooxy substituents at posiitons 4, 5 and 6 respectively. It has a role as an androgen antagonist and an antifungal agrochemical. It is a secondary amino compound, a sulfamate ester, an aminopyrimidine and a pyrimidine fungicide.",CHEMBL3183902,,
+CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,RTI 16,-3.411,1,270.361,0,3,1,32.260000000000005,-4.634,YNARWAUTTJJADX-UHFFFAOYSA-N,,,,CCN1c2ncccc2C(=S)N(C)c2cccnc21,
+O2c1ccccc1N(CC)C(=O)c3ccccc23 ,O2c1ccccc1N(CC)C(=O)c3ccccc23 ,RTI 9,-3.784,1,239.274,0,3,1,29.54,-3.68,MRBRHCRUXKHKKI-UHFFFAOYSA-N,,,CHEMBL299710,,
+[C][C][C][O][C][C][Ring1][=Branch1],C1CCOCC1,Tetrahydropyran ,-0.978,2,86.134,0,1,0,9.23,-0.03,DHXVGJBLRPWPCS-UHFFFAOYSA-N,8894.0,This molecule is a saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxanes.,,C1CCOCC1,
+[C][C][C][C][C][C][#C],CCCCCC#C,1-Heptyne,-2.155,1,96.173,0,0,3,0.0,-3.01,YVXHZKKCZYLQOP-UHFFFAOYSA-N,12350.0,"CID is 12350,compound_name is 1-Heptyne,cid_paras is 12350,Molecular_Weight is 96.17,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 3,Exact_Mass is 96.093900383,Monoisotopic_Mass is 96.093900383,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 63.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C#CCCCCC,
+c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O ,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O ,osthole,-4.0760000000000005,1,244.29,0,2,3,39.44,-4.314,MBRLOUHOWLUMFF-UHFFFAOYSA-N,10228.0,This molecule is a member of coumarins and a botanical anti-fungal agent. It has a role as a metabolite.,CHEMBL52229,,25842.0
+[C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][C][C][C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring1][N][C][=C][Ring1][S],c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2,3-Methylcholanthrene,-6.311,1,268.3589999999999,0,5,0,0.0,-7.92,HVVINGXJHBOTJQ-UHFFFAOYSA-N,,,,Cc1ccc2c(ccc3c4c5c(cccc5cc32)CC4)c1,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)c1ccccc1,Ethyl benzoate ,-2.775,1,150.177,0,1,2,26.3,-2.32,MTZQAGJQAFMTAQ-UHFFFAOYSA-N,7165.0,"This molecule is a benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil. It has a role as a flavouring agent, a fragrance and a volatile oil component. It is a benzoate ester and an ethyl ester.",CHEMBL510714,,
+[Cl][C][C][Branch1][C][C][C],ClCC(C)C,1-Chloro-2-methylpropane,-1.924,1,92.569,0,0,1,0.0,-2.0,QTBFPMKWQKYFLR-UHFFFAOYSA-N,,,CHEMBL160966,,
+CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C ,CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C ,Ethinyl estradiol,-4.317,1,296.41,2,4,0,40.46,-4.3,BFPYWIDHMRZLRN-UHFFFAOYSA-N,3285.0,This molecule is a steroid. It has a role as an estrogen.,,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCCCCCCC(=O)OC,methyl laurate,-4.025,1,214.349,0,0,10,26.3,-4.69,UQDUPQYQJKYHQI-UHFFFAOYSA-N,8139.0,This molecule is a fatty acid methyl ester of lauric acid. It has a role as a metabolite. It is a fatty acid methyl ester and a dodecanoate ester.,CHEMBL1894365,,
+[C][C][C][S][C][C][C],CCCSCCC,Di-n-propylsulfide,-2.307,1,118.245,0,0,4,0.0,-2.58,ZERULLAPCVRMCO-UHFFFAOYSA-N,8118.0,This molecule is an aliphatic sulfide.,,CCCSCCC,
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C],c1ccc2cc3cc4ccccc4cc3cc2c1,Napthacene,-5.568,2,228.294,0,4,0,0.0,-8.6,IFLREYGFSNHWGE-UHFFFAOYSA-N,7080.0,This molecule is an acene that consists of four ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of tetracenes.,CHEMBL1797272,,
+[C][C][C][C][C][Br],CCCCCBr,1-Bromopentane,-2.658,1,151.047,0,0,3,0.0,-3.08,YZWKKMVJZFACSU-UHFFFAOYSA-N,8057.0,This molecule is a natural product found in Fucus vesiculosus with data available.,CHEMBL155850,,
+[C][C][C][C][/C][=C][/C],CCCC/C=C/C,trans-2-Heptene ,-2.784,1,98.18899999999998,0,0,3,0.0,-3.82,OTTZHAVKAVGASB-HWKANZROSA-N,639662.0,This molecule is an acyclic olefin.,,CC=CCCCC,
+Cc1ncc(N(=O)=O)n1CCO ,Cc1ncc(N(=O)=O)n1CCO ,Metranidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.26,VAOCPAMSLUNLGC-UHFFFAOYSA-N,4173.0,"This molecule is a white to pale-yellow crystalline powder with a slight odor. Bitter and saline taste. pH (saturated aqueous solution) about 6.5. (NTP, 1992)",CHEMBL137,,
+[C][C][C][C][C][C][C][C][C][C][Ring1][Branch1],CCCCCC1CCCC1,Pentylcyclopentane,-3.869,1,140.26999999999998,0,1,4,0.0,-6.08,HPQURZRDYMUHJI-UHFFFAOYSA-N,,,,CCCCCC1CCCC1,
+Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl ,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl ,"2,2',3,5,5',6-PCB",-7.261,1,360.88200000000006,0,2,1,0.0,-7.42,UHCLFIWDCYOTOL-UHFFFAOYSA-N,40471.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][Branch1][C][C][C],O=C1NC(=O)NC(=O)C1(CC)C(C)C,5-Ethyl-5-isopropylbarbituric acid,-1.6030000000000002,1,198.222,2,1,2,75.27000000000001,-2.148,HHLXJTDUHFBYAU-UHFFFAOYSA-N,,,CHEMBL2110696,,
+[C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],CC(Cl)(Cl)Cl,"1,1,1-Trichloroethane",-2.232,1,133.405,0,0,0,0.0,-2.0,UOCLXMDMGBRAIB-UHFFFAOYSA-N,6278.0,"This molecule is a synthetic chemical that does not occur naturally in the environment. It also is known as methylchloroform, methyltrichloromethane, trichloromethylmethane, and trichloromethane. Its registered trade names are chloroethene NU® and Aerothene TT®.</p No 1,1,1-trichloroethane is supposed to be manufactured for domestic use in the United States after January 1, 2002 because it affects the ozone layer. This molecule had many industrial and household uses, including use as a solvent to dissolve other substances, such as glues and paints; to remove oil or grease from manufactured metal parts; and as an ingredient of household products such as spot cleaners, glues, and aerosol sprays.",CHEMBL16080,,
+[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CON(C)C(=O)Nc1ccc(Cl)cc1,Monolinuron,-2.948,1,214.652,1,1,2,41.57,-2.57,LKJPSUCKSLORMF-UHFFFAOYSA-N,15629.0,This molecule is a member of ureas.,CHEMBL1320234,,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N],O=C2NC(=O)C1(CCCCC1)C(=O)N2,Cyclohexyl-5-spirobarbituric acid,-1.405,1,196.206,2,2,0,75.27,-3.06,NBLIVIWUPTWDMD-UHFFFAOYSA-N,,,,O=C1NC(=O)C2(CCCCC2)C(=O)N1,
+CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ,dimetan,-2.3040000000000003,1,211.261,0,1,1,46.61,-0.85,ITEQSCBLCCNACE-UHFFFAOYSA-N,31201.0,"This molecule is a carbamate pesticide. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. (L795)",,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1,
+[C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],Cc1ccc(Br)cc1,4-Bromotoluene,-3.667,1,171.03700000000003,0,1,0,0.0,-3.19,ZBTMRBYMKUEVEU-UHFFFAOYSA-N,7805.0,"Crystals, clear pale yellow liquid. (NTP, 1992)",CHEMBL1377077,,
+[C][C][O][C][C],CCOCC,Diethyl ether ,-0.718,1,74.123,0,0,2,9.23,-0.09,RTZKZFJDLAIYFH-UHFFFAOYSA-N,3283.0,"This molecule appears as a clear colorless liquid with an anesthetic odor. Flash point -49 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air. Used as a solvent and to make other chemicals., This molecule is an ether in which the oxygen atom is linked to two ethyl groups. It has a role as an inhalation anaesthetic, a non-polar solvent and a refrigerant. It is a volatile organic compound and an ether., These molecules is an organic compound in which two carbon atoms are linked through an oxygen atom (C-O-C).  An ether may be a product of the condensation of alcohols.  These molecules also refers loosely to diethyl-ether, a colorless, volatile, highly inflammable liquid used in industry and biomedical research, and historically important as an anesthetic agent.  In vivo, ether acts similarly to alcohol and chloroform, but its stimulant action on the heart is much more marked.  These molecules is a rapidly diffusible stimulant. (NCI04), This molecule is a natural product found in Acca sellowiana and Basella alba with data available., This molecule is a clear, colorless, and highly flammable liquid with a low boiling point and a characteristic odor. It is the most common member of a class of chemical compounds known generically as ethers. Diethyl ether is used as a common solvent and has been used as a general anesthetic. It can also be found in recreational drug use. (L1660)",CHEMBL16264,,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,Rovral,-4.004,1,330.17100000000005,1,2,2,69.72,-4.376,ONUFESLQCSAYKA-UHFFFAOYSA-N,37517.0,"This molecule is an imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide. It has a role as a nematicide and an antifungal agrochemical. It is an imidazolidine-2,4-dione, a member of ureas, a member of benzenes, an imidazole fungicide and a dichlorophenyl dicarboximide fungicide.",CHEMBL1862887,,
+CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,Benfluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.53,SMDHCQAYESWHAE-UHFFFAOYSA-N,2319.0,This molecule is a yellow-orange solid. Herbicide.,CHEMBL1256668,,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2],Cc1cc(C)c(O)c(C)c1,"2,4,6-Trimethylphenol",-2.9410000000000003,1,136.194,1,1,0,20.23,-2.05,BPRYUXCVCCNUFE-UHFFFAOYSA-N,,,CHEMBL108930,,
+[C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccccc1,Benzene ,-2.418,2,78.11399999999999,0,1,0,0.0,-1.64,UHOVQNZJYSORNB-UHFFFAOYSA-N,241.0,"This molecule is a colorless liquid with a sweet odor. It evaporates into the air very quickly and dissolves slightly in water. It is highly flammable and is formed from both natural processes and human activities. This molecule is widely used in the United States; it ranks in the top 20 chemicals for production volume. Some industries use benzene to make other chemicals which are used to make plastics, resins, and nylon and synthetic fibers. This molecule is also used to make some types of rubbers, lubricants, dyes, detergents, drugs, and pesticides. Natural sources of benzene include volcanoes and forest fires. This molecule is also a natural part of crude oil, gasoline, and cigarette smoke., This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point less than 0 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. This molecule is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes., This molecule is found in the air from emissions from burning coal and oil, gasoline service stations, and motor vehicle exhaust. Acute (short-term) inhalation exposure of humans to benzene may cause drowsiness, dizziness, headaches, as well as eye, skin, and respiratory tract irritation, and, at high levels, unconsciousness. Chronic (long-term) inhalation exposure has caused various disorders in the blood, including reduced numbers of red blood cells and aplastic anemia, in occupational settings. Reproductive effects have been reported for women exposed by inhalation to high levels, and adverse effects on the developing fetus have been observed in animal tests. Increased incidence of leukemia (cancer of the tissues that form white blood cells) have been observed in humans occupationally exposed to benzene. EPA has classified benzene as known human carcinogen for all routes of exposure., This molecule is a clear, colorless, highly flammable and volatile, liquid aromatic hydrocarbon with a gasoline-like odor. This molecule is found in crude oils and as a by-product of oil-refining processes. In industry benzene is used as a solvent, as a chemical intermediate, and is used in the synthesis of numerous chemicals. Exposure to this substance causes neurological symptoms and affects the bone marrow causing aplastic anemia, excessive bleeding and damage to the immune system. This molecule is a known human carcinogen and is linked to an increased risk of developing lymphatic and hematopoietic cancers, acute myelogenous leukemia, as well as chronic lymphocytic leukemia. (NCI05), This molecule is a natural product found in Swertia japonica, Juglans nigra, and other organisms with data available., This molecule is a toxic, volatile, flammable liquid hydrocarbon biproduct of coal distillation. Chronic benzene exposure produces hematotoxicity, bone marrow dysplasia (Displasia is a pre-neoplastic or pre-cancerous change). (A7669). It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. This molecule causes central nervous system damage acutely and is carcinogenic. It was formerly used as parasiticide.",CHEMBL277500,,5806.0
+[Cl][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],Clc1ccc(I)cc1,p-Chloroiodobenzene,-4.384,1,238.455,0,1,0,0.0,-4.03,GWQSENYKCGJTRI-UHFFFAOYSA-N,,,,Clc1ccc(I)cc1,
+[C][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Cl],COc1ccc(NC(=O)N(C)C)cc1Cl,Metoxuron,-2.6830000000000003,1,228.679,1,1,2,41.57,-2.564,DSRNRYQBBJQVCW-UHFFFAOYSA-N,29863.0,"This molecule is a member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which one of the nitrogens is substituted by a 3-chloro-4-methoxyphenyl group while the other is substituted by two methyl groups. It is a plant growth regulator and a pre- and post-emergence herbicide used for the control of grasses and broad-leaved weeds in carrots and cereals (e.g. wheat, barley and rye). It has a role as an agrochemical, an environmental contaminant, a herbicide, a xenobiotic, a photosystem-II inhibitor and a plant growth regulator. It is a 3-(3,4-substituted-phenyl)-1,1-dimethylurea, a monomethoxybenzene and a member of monochlorobenzenes.",,COc1ccc(NC(=O)N(C)C)cc1Cl,
+CC(C)N(C(=O)CCl)c1ccccc1 ,CC(C)N(C(=O)CCl)c1ccccc1 ,propachlor,-3.018,1,211.69200000000004,0,1,3,20.31,-2.48,MFOUDYKPLGXPGO-UHFFFAOYSA-N,4931.0,This molecule is a light tan solid. Corrosive to iron and steel. Used as an herbicide.,CHEMBL1394829,,
+[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],C=Cc1ccccc1,Styrene,-2.85,1,104.15199999999996,0,1,1,0.0,-2.82,PPBRXRYQALVLMV-UHFFFAOYSA-N,7501.0,"This molecule is primarily a synthetic chemical. It is also known as vinylbenzene, ethenylbenzene, cinnamene, or phenylethylene. It's a colorless liquid that evaporates easily and has a sweet smell. It often contains other chemicals that give it a sharp, unpleasant smell. It dissolves in some liquids but doesn't dissolve easily in water. Billions of pounds are produced each year to make products such as rubber, plastic, insulation, fiberglass, pipes, automobile parts, food containers, and carpet backing. Most of these products contain styrene linked together in a long chain (polystyrene) as well as unlinked styrene. Low levels of styrene also occur naturally in a variety of foods such as fruits, vegetables, nuts, beverages, and meats.",CHEMBL285235,,
+[C][O][C][O][C],COCOC,Dimethoxymethane,0.092,1,76.095,0,0,2,18.46,0.48,NKDDWNXOKDWJAK-UHFFFAOYSA-N,8020.0,This molecule appears as a clear colorless liquid with a chloroform-like odor. Flash point 0 °F. Boiling point 42.3 °C. Density 0.864 g / cm3 at 68 °F (20 °C). Vapors heavier than air.,CHEMBL15537,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],Cc1ccccc1C,o-Xylene ,-3.004,1,106.168,0,1,0,0.0,-2.8,CTQNGGLPUBDAKN-UHFFFAOYSA-N,7237.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. (USCG, 1999), This molecule is a xylene substituted by methyl groups at positions 1 and 2., This molecule is a natural product found in Psidium guajava, Juglans nigra, and other organisms with data available., This molecule is an aromatic hydrocarbon based on benzene with two methyl substituents. It is a isomer of xylene. Xylene occurs naturally in petroleum and coal tar, and is major component of gasoline and fuel oil. Xylene is used mainly as a solvent and in the printing, rubber, and leather industries. This molecule is largely used in the production of phthalic anhydride, and is generally extracted by distillation from a mixed xylene stream in a plant primarily designed for p-xylene production. Contrary to popular belief, a series of switch condensers is required, and not a complicated setup of distillation columns that never work (L938, T10, L165). It can cause irritation eyes, skin, nose, throat; dizziness, excitement, drowsiness, incoordination, staggering gait; corneal vacuolization; anorexia, nausea, vomiting, abdominal pain; dermatitis. The targets of this compound are eyes, skin, respiratory system, central nervous system, gastrointestinal tract, blood, liver, kidneys.",CHEMBL45005,,22295.0
+[C][C][C][Branch1][C][C][O],CCC(C)O,Butan-2-ol,-0.616,1,74.12299999999999,1,0,1,20.23,0.47,BTANRVKWQNVYAZ-UHFFFAOYSA-N,6568.0,"This molecule appears as a clear colorless liquid with an alcohol odor. Flash point below 0 °F. Less dense than water. Vapors heavier than air. Soluble in water. Moderately irritates the eyes and skin. Prolonged and repeated contact may cause defatting and drying of the skin. Vapors may irritate the nose, throat and respiratory tract. May be harmful by ingestion., This molecule is a secondary alcohol that is butane substituted by a hydroxy group at position 2. It derives from a hydride of a butane., This molecule is a natural product found in Aloe africana, Cichorium endivia, and other organisms with data available.",CHEMBL45462,,
+[O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Oc1ccc(O)cc1,"1,4-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,-0.17,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,785.0,"This molecule appears as light colored crystals or solutions. May irritate the skin, eyes and mucous membranes. Mildly toxic by ingestion or skin absorption., This molecule is a benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has a role as a cofactor, a carcinogenic agent, an Escherichia coli metabolite, a human xenobiotic metabolite, a skin lightening agent, an antioxidant and a mouse metabolite. It is a benzenediol and a member of hydroquinones., This molecule is a topical lightening product found in  OTC products, and is used to correct skin discoloration associated with disorders of hyperpigmentation including melasma, post-inflammatory hyperpigmention, sunspots, and freckles. It can be used alone, but is more frequently found in combination with other agents such as alpha-hydroxy acids, corticosteroids, retinoids, or sunscreen.    This molecule has come under scrutiny due to several complications associated with its use, including dermal irritation, exogenous onchronosis, and carginogenicity. As a result of these concerns, hydroquinone has been banned in the EU and UK., This molecule is a Melanin Synthesis Inhibitor. The mechanism of action of hydroquinone is as a Melanin Synthesis Inhibitor. The physiologic effect of hydroquinone is by means of Depigmenting Activity., This molecule is used as a developing agent in photography and as an antioxidant in rubber and food. Tinnitus (ringing in the ears), dizziness, headache, nausea, vomiting, dyspnea, erosion of the gastric mucosa, edema of internal organs, cyanosis, convulsions, delirium, and collapse may result from the ingestion of a large amount of hydroquinone in humans. This molecule is also a skin irritant in humans. Chronic (long-term) occupational exposure to hydroquinone dust can result in eye irritation, corneal effects, and impaired vision. No information is available on the reproductive, developmental, or carcinogenic effects of hydroquinone in humans. There was some evidence of carcinogenic activity in orally-exposed rodents. Increased skin tumor incidence has been reported in mice treated dermally. EPA has not classified hydroquinone for carcinogenicity., This molecule is produced as an inhibitor, an antioxidant, and an intermediate in the synthesis of dyes, motor fuels, and oils; in photographic processing; and naturally in certain plant species, This molecule is a phenol derivative with antioxidant properties that can cause toxicity in several organs, notably the kidney. Used as a topical treatment for skin hyperpigmentation and in various cosmetic products, it is metabolized mainly to glutathione conjugates and forms mutagenic DNA adducts in in-vitro systems. (NCI04), This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Spiranthes sinensis, Podocarpus salignus, and other organisms with data available., This molecule is an aromatic organic compound which is a type of phenol. Hydroquinone is commonly used as a biomarker for benzene exposure. The presence of hydroquinone in normal individuals stems mainly from direct dietary ingestion, catabolism of tyrosine and other substrates by gut bacteria, ingestion of arbutin containing foods, cigarette smoking, and the use of some over-the-counter medicines. In human medicine, hydroquinone is used as a topical application in skin whitening to reduce the color of skin. In 2006, the United States Food and Drug Administration revoked its previous approval of hydroquinone and proposed a ban on all over-the-counter preparations. The FDA stated that hydroquinone cannot be ruled out as a potential carcinogen. This conclusion was reached based on the extent of absorption in humans and the incidence of neoplasms in rats in several studies where adult rats were found to have increased rates of tumours, including thyroid follicular cell hyperplasias, anisokaryosis, mononuclear cell leukemia, hepatocellular adenomas and renal tubule cell adenomas. Numerous studies have revealed that hydroquinone can cause exogenous ochronosis, a disfiguring disease in which blue-black pigments are deposited onto the skin, if taken orally; however, skin preparations containing the ingredient are administered topically. The FDA has classified hydroquinone currently as a safe product, as currently used. (Wikipedia)",CHEMBL537,,
+CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O ,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O ,estriol,-3.858,1,288.387,3,4,0,60.69,-4.955,PROQIPRRNZUXQM-UHFFFAOYSA-N,3269.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL283081,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Ring1][#Branch2],C1c2ccccc2c3cc4ccccc4cc13,Benzo(b)fluorene,-5.189,2,216.283,0,4,0,0.0,-8.04,HAPOJKSPCGLOOD-UHFFFAOYSA-N,9201.0,This molecule is a carbotetracyclic compound.,CHEMBL1797274,,
+O=C1CNC(=O)N1 ,O=C1CNC(=O)N1 ,hydantoin,0.603,1,100.077,2,1,0,58.2,-0.4,WJRBRSLFGCUECM-UHFFFAOYSA-N,10006.0,"This molecule is an imidazolidine-2,4-dione.",CHEMBL122334,,73742.0
+[C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][C][C][C][C][C],c1(O)cc(O)ccc1CCCCCC,4-hexylresorcinol,-3.4930000000000003,1,194.27399999999992,2,1,5,40.46,-2.59,WFJIVOKAWHGMBH-UHFFFAOYSA-N,3610.0,"This molecule appears as pale-yellow viscous liquid (that becomes solid on standing at room temperature) or a peach colored powder. Pungent faintly fatty odor. Sharp astringent taste. (NTP, 1992)",CHEMBL443605,,
+[C][=C][C][S][=Branch1][C][=O][S][C][C][=C],C=CCS(=O)SCC=C,allicin,-2.045,1,162.27899999999997,0,0,5,17.07,-0.83,JDLKFOPOAOFWQN-UHFFFAOYSA-N,65036.0,This molecule is a sulfoxide and a botanical anti-fungal agent. It has a role as an antibacterial agent.,CHEMBL359965,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][C][C][Ring1][=Branch2][=C][Ring1][=N],CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2,Coumaphos,-5.04,1,362.7710000000001,0,2,6,57.9,-5.382000000000001,SJNIEBAPMPLYAB-UHFFFAOYSA-N,,,,CCOP(=S)(OCC)Oc1ccc2oc(=O)c(Cl)c(C)c2c1,
+[C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],Cc1c(C)c2c3ccccc3ccc2c4ccccc14,"5,6-Dimethylchrysene",-6.265,1,256.348,0,4,0,0.0,-7.01,SDOJHDGZFOGOFD-UHFFFAOYSA-N,,,CHEMBL1797290,,
+[C][C][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][O][C][Branch1][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][C][=Branch1][C][=O][C][O],CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO,Betamethasone-17-valerate,-5.062,1,476.5850000000002,2,4,6,100.90000000000002,-4.71,SNHRLVCMMWUAJD-UHFFFAOYSA-N,,,CHEMBL3186310,,
+O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 ,O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 ,uric acid,-0.541,1,168.112,4,2,0,114.36999999999998,-3.93,LEHOTFFKMJEONL-UHFFFAOYSA-N,1175.0,"This molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.",CHEMBL792,,
+[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Oc1c(Cl)cc(Cl)c(Cl)c1Cl,"2,3,4,6-Tetrachlorophenol",-4.203,1,231.893,1,1,0,20.23,-3.1,VGVRPFIJEJYOFN-UHFFFAOYSA-N,6028.0,"This molecule appears as brown flakes or beige solid. Strong odor. (NTP, 1992)",CHEMBL320361,,
+[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],Clc1cccc(Cl)c1,"1,3-Dichlorobenzene",-3.5580000000000003,1,147.004,0,1,0,0.0,-3.04,ZPQOPVIELGIULI-UHFFFAOYSA-N,10943.0,"This molecule is a colorless liquid. Sinks in water. (USCG, 1999)",CHEMBL45235,,
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,DDT,-6.638,1,354.491,0,2,2,0.0,-7.15,YVGGHNCTFXOJCH-UHFFFAOYSA-N,3036.0,"Odorless colorless solid. Sinks in water. (USCG, 1999)",CHEMBL416898,,
+[C][C][Branch1][C][C][C][O][C][=O],CC(C)COC=O,Isobutyl formate,-1.095,1,102.13299999999998,0,0,3,26.3,-1.01,AVMSWPWPYJVYKY-UHFFFAOYSA-N,10957.0,"This molecule appears as a colorless liquid. Less dense than water. Vapors heavier than air. Vapors may be narcotic and irritating in high concentrations. Used as a solvent and to make perfumes., This molecule is a carboxylic ester.",,CC(C)COC=O,
+[C][=C][C][=C][C][=C][Ring1][=Branch1][S][C],c1ccccc1SC,thioanisole,-2.87,1,124.208,0,1,1,0.0,-2.39,HNKJADCVZUBCPG-UHFFFAOYSA-N,7520.0,This molecule is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is an aryl sulfide and a member of benzenes. It is functionally related to a thiophenol.,CHEMBL192899,,
+CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 ,CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 ,RTI 13,-4.45,1,322.29,1,3,1,58.120000000000005,-4.207,KDDQDUIBYASSFC-UHFFFAOYSA-N,15221251.0,"cid is 15221251,compound_name is 11-Ethyl-4-trifluoromethyl-2-methyl-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6(11H)-one,cid_paras is 15221251,Molecular_Weight is 322.28,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 1,Exact_Mass is 322.10414554,Monoisotopic_Mass is 322.10414554,Topological_Polar_Surface_Area is 58.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 459,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCN1c2ncccc2C(=O)Nc2c(C(F)(F)F)cc(C)nc21,
+[C][C][C][C][C][C],CCCCCC,Hexane ,-2.615,1,86.178,0,0,3,0.0,-3.84,VLKZOEOYAKHREP-UHFFFAOYSA-N,8058.0,"This molecule is a chemical made from crude oil. Pure This molecule is a colorless liquid with a slightly disagreeable odor. It is highly flammable, and its vapors can be explosive. PureThis molecule is used in laboratories. Most of theThis molecule used in industry is mixed with similar chemicals called solvents. The major use for solvents containing This molecule is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain This molecule. Several consumer products containThis molecule, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. ., This molecule is a clear colorless liquids with a petroleum-like odor. Flash points -9 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium., This molecule is an unbranched alkane containing six carbon atoms. It has a role as a non-polar solvent and a neurotoxin. It is an alkane and a volatile organic compound., This molecule is used to extract edible oils from seeds and vegetables, as a special-use solvent, and as a cleaning agent. Acute (short-term) inhalation exposure of humans to high levels of hexane causes mild central nervous system (CNS) effects, including dizziness, giddiness, slight nausea, and headache. Chronic (long- term) exposure to hexane in air is associated with polyneuropathy in humans, with numbness in the extremities, muscular weakness, blurred vision, headache, and fatigue observed. Neurotoxic effects have also been exhibited in rats. No information is available on the carcinogenic effects of hexane in humans or animals. EPA has classified hexane as a Group D, not classifiable as to human carcinogenicity., This molecule is a natural product found in Perilla frutescens var. frutescens, Aglaia odoratissima, and other organisms with data available., This molecule is found in citrus. This molecule is an extraction solvent used in food production Present in volatile fractions of various plant species e.g. apples, orange juice, guava fruit, roasted filberts, porcini (Boletus edulis), shiitake (Lentinus edodes), heated sweet potato and sage. Also present in scallops. This molecule has been shown to exhibit hepatoprotective, antibiotic, anti-nociceptive, anti-inflammatory and anti-microbial functions (A7812, A7813, A7814, A7815, A7816). This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",CHEMBL15939,,
+COC(=O)c1cccnc1 ,COC(=O)c1cccnc1 ,methyl nicotinate,-1.621,1,137.138,0,1,1,39.19,-0.46,YNBADRVTZLEFNH-UHFFFAOYSA-N,7151.0,This molecule is a member of pyridines and an aromatic carboxylic acid.,CHEMBL379845,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring1][=N][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F],NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,Bendroflumethiazide,-3.741,1,421.4220000000001,3,3,3,118.36,-3.59,HDWIHXWEUNVBIY-UHFFFAOYSA-N,2315.0,"This molecule is a sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.",CHEMBL1684,,
+Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl ,Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl ,"2,3,3',4,4',5-PCB",-7.425,1,360.88200000000006,0,2,1,0.0,-7.82,LCXMEXLGMKFLQO-UHFFFAOYSA-N,38019.0,"This molecule is a dichlorobenzene, a tetrachlorobenzene and a hexachlorobiphenyl.",CHEMBL136496,,82143.0
+[C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C],CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,Vinclozolin,-4.377,1,286.11400000000003,0,2,2,46.61,-4.925,FSCWZHGZWWDELK-UHFFFAOYSA-N,39676.0,This molecule appears as colorless crystals with slight aromatic odor. Used as a fungicide.,CHEMBL513221,,
+[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][O][N][C][Branch1][C][C][Branch1][C][C][C][#N][=N][Ring1][=N],CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,Cyanazine,-2.49,1,240.698,2,1,4,86.52,-3.15,MZZBPDKVEFVLFF-UHFFFAOYSA-N,30773.0,This molecule appears as colorless crystals. Non corrosive when dry. Used as a selective systemic herbicide.,CHEMBL1884229,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],c1ccc2c(c1)c3ccccc3c4ccccc24,Triphenylene,-5.568,2,228.294,0,4,0,0.0,-6.726,SLGBZMMZGDRARJ-UHFFFAOYSA-N,9170.0,This molecule is an ortho-fused polycyclic arene consisting of four fused benzene rings.,CHEMBL1797416,,
+[C][C][=C][Branch1][P][C][=Branch1][Ring1][=C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,Dienestrol,-4.775,1,266.34,2,2,3,40.46,-4.95,NFDFQCUYFHCNBW-UHFFFAOYSA-N,667476.0,"This molecule is an olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively. It has a role as a xenoestrogen. It is a member of phenols and an olefinic compound.",CHEMBL3188448,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,Di(2-ethylhexyl)-phthalate,-7.117000000000001,1,390.5640000000003,0,1,14,52.60000000000001,-6.96,BJQHLKABXJIVAM-UHFFFAOYSA-N,8343.0,"This molecule is a manufactured chemical that is commonly added to plastics to make them flexible. DEHP is a colorless liquid with almost no odor. DEHP is present in plastic products such as wall coverings, tablecloths, floor tiles, furniture upholstery, shower curtains, garden hoses, swimming pool liners, rainwear, baby pants, dolls, some toys, shoes, automobile upholstery and tops, packaging film and sheets, sheathing for wire and cable, medical tubing, and blood storage bags.",CHEMBL1242017,,
+[C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],CCc1ccccn1,2-Ethyl pyridine,-2.051,1,107.15599999999998,0,1,1,12.89,0.51,NRGGMCIBEHEAIL-UHFFFAOYSA-N,7523.0,This molecule is a natural product found in Mentha arvensis and Camellia sinensis with data available.,CHEMBL279305,,8951.0
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Branch1][C][Br][C][Branch1][C][Cl][Branch1][C][Cl][Br],COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,Naled,-3.548,1,380.784,0,0,5,44.760000000000005,-2.28,BUYMVQAILCEWRR-UHFFFAOYSA-N,4420.0,"This molecule is a white solid that may be dissolved in a liquid organic carrier with a pungent odor. It is a water emulsifiable liquid. It is insoluble in water and sinks in water. It can cause illness by inhalation, skin absorption and/or ingestion. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. If it is in liquid form, it can easily penetrate the soil and contaminate groundwater and nearby streams. It is used as a pesticide.",CHEMBL1887067,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccc(cc1)c2ccccc2,Biphenyl,-4.079,2,154.21199999999996,0,2,1,0.0,-4.345,ZUOUZKKEUPVFJK-UHFFFAOYSA-N,7095.0,This molecule appears as a clear colorless liquid with a pleasant odor. Flash point 180 °F. Insoluble in water. Vapors are heavier than air. Used to manufacture other chemicals and as a fungicide.,CHEMBL14092,,
+Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl ,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl ,"2,2',4,4',6,6'-PCB",-7.178999999999999,1,360.88200000000006,0,2,1,0.0,-8.71,ICOAEPDGFWLUTI-UHFFFAOYSA-N,36647.0,"These molecules is a hexachlorobiphenyl that is biphenyl in which both of the phenyl rings are substituted at positons 2, 4, and 6 by chlorines. It is a hexachlorobiphenyl and a trichlorobenzene.",,Clc1cc(Cl)c(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1,
+[C][N][Branch1][C][C][C][=N][C][=Branch1][=N][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C],CN(C)c1nc(nc(n1)N(C)C)N(C)C,Altretamine,-2.492,1,210.285,0,1,3,48.39000000000001,-3.364,UUVWYPNAQBNQJQ-UHFFFAOYSA-N,2123.0,"This molecule is a colorless crystalline solid. Insoluble in water. (NTP, 1992)",CHEMBL1455,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O],CC(C)CC(C)(C)O,"2,4-Dimethyl-2-pentanol ",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-0.92,FMLSQAUAAGVTJO-UHFFFAOYSA-N,12235.0,"CID is 12235,compound_name is 2,4-Dimethyl-2-pentanol,cid_paras is 12235,Molecular_Weight is 116.2,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 116.12011513,Monoisotopic_Mass is 116.12011513,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 64.8,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CC(C)(C)O,
+O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,Cycloheptyl-5-spirobarbituric acid,-1.844,1,210.233,2,2,0,75.27,-3.168,RSWPVXFVQHCCCI-UHFFFAOYSA-N,,,,O=C1NC(=O)C2(CCCCCC2)C(=O)N1,
+[O][C][C][O][C][Branch1][C][O][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)(CO)C(O)C1O,Fructose,0.471,1,180.156,5,1,2,110.38,0.64,RFSUNEUAIZKAJO-UHFFFAOYSA-N,716.0,This molecule is a C-glycosyl compound.,,OCC1OC(O)(CO)C(O)C1O,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2],Cc1cc(C)cc(O)c1,"3,5-Dimethylphenol",-2.652,1,122.16699999999996,1,1,0,20.23,-1.4,TUAMRELNJMMDMT-UHFFFAOYSA-N,7948.0,"This molecule is a colorless to off-white crystalline solid. Odor threshold 1 ppm. Taste threshold 0.001 mg/L. (NTP, 1992), This molecule is a member of the class of phenols that phenol substituted by methyl groups at positions 3 and 5. It has a role as a xenobiotic metabolite. It derives from a hydride of a m-xylene.",CHEMBL191740,,
+[Cl][C][C][#C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],ClCC#CCOC(=O)Nc1cccc(Cl)c1,Barban,-4.16,1,258.104,1,1,2,38.33,-4.37,MCOQHIWZJUDQIC-UHFFFAOYSA-N,7551.0,This molecule is a crystalline solid. Water solubility is 11 ppm at 20 °C. Used as a selective herbicide.,CHEMBL1570161,,304503.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(=O)Nc1ccc(Cl)cc1,p-Chloroacetanilide,-2.642,1,169.611,1,1,1,29.1,-2.843,GGUOCFNAWIODMF-UHFFFAOYSA-N,10871.0,This molecule is acetamide substituted on nitrogen by a para-chlorophenyl group. It is a member of acetamides and a member of monochlorobenzenes.,CHEMBL15991,,
+[Cl][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,4,5,5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-8.94,PYZHTHZEHQHHEN-UHFFFAOYSA-N,40500.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1,
+[C][C][C][Branch1][C][C][Branch1][C][C][C],CCC(C)(C)C,"2,2-Dimethylbutane",-2.584,1,86.17799999999998,0,0,0,0.0,-3.55,HNRMPXKDFBEGFZ-UHFFFAOYSA-N,6403.0,"This molecule is a colorless liquid with an odor of gasoline. Less dense than water and insoluble in water. Hence floats on water. Irritating vapor. Flash point -54 °F., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL142735,,86017.0
+[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CNc1ccccc1,N-Methylaniline ,-2.097,1,107.15599999999998,1,1,1,12.03,-1.28,AFBPFSWMIHJQDM-UHFFFAOYSA-N,7515.0,"This molecule appears as a colorless to brown viscous liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals., This molecule is a methylaniline that is aniline carrying a methyl substituent at the nitrogen atom. It is a phenylalkylamine, a secondary amine and a methylaniline. It is functionally related to an aniline., This molecule is a natural product found in Lupinus albus and Camellia sinensis with data available.",CHEMBL170781,,
+[C][=C][C][C][=C],C=CCC=C,"1,4-Pentadiene ",-1.758,1,68.119,0,0,2,0.0,-2.09,QYZLKGVUSQXAMU-UHFFFAOYSA-N,11587.0,"This molecule appears as a colorless liquid. Less dense than water and insoluble in water. Hence floats on water. (USCG, 1999)",,C=CCC=C,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][Branch1][C][O][C][C][Ring1][P][Ring2][Ring1][Branch1][C],CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,Hydrocortisone 21-acetate,-3.692,1,404.5030000000002,2,4,3,100.90000000000002,-4.88,ALEXXDVDDISNDU-UHFFFAOYSA-N,,,CHEMBL1715636,,
+Cc1cc(cc(N(=O)=O)c1O)N(=O)=O,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O,DNOC,-2.818,1,198.134,1,1,2,106.51000000000002,-1.456,ZXVONLUNISGICL-UHFFFAOYSA-N,10800.0,"These molecules are a class of manufactured chemicals that do not occur naturally in the environment. There are 18 different dinitrocresols. The most commercially important dinitrocresol, 4,6-dinitro-o-cresol (DNOC), is a yellow solid with no smell. It is used primarily for insect control and crop protection. It may be sold under several trade names, including Antinonnin, Detal, and Dinitrol. Use of tradenames is for identification only and does not imply endorsement by the Agency for Toxic Substances and Disease Registry, the Public Health Service, or the U.S. Department of Health and Human Services. DNOC was used in diet pills in the 1930s, but has since been banned for this use.",CHEMBL419564,,
+[O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][Ring1][=O],OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,Lorazepam,-3.75,1,321.163,2,3,1,61.690000000000005,-3.604,DIWRORZWFLOCLC-UHFFFAOYSA-N,3958.0,"This molecule is an orally available benzodiazepine used widely in the therapy of anxiety and as a liquid solution as therapy of status epilepticus and for preoperative sedation. As with most benzodiazepines, lorazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and a single case of clinically apparent liver injury from lorazepam has been reported in the literature despite its wide scale use for several decades., This molecule is a benzodiazepine., This molecule is a short-acting and rapidly cleared benzodiazepine used commonly as a sedative and anxiolytic. It was developed by DJ Richards, presented and marketed initially by Wyeth Pharmaceuticals in the USA in 1977. The first historic FDA label approval is reported in 1985 by the company Mutual Pharm., This molecule is a Benzodiazepine., This molecule is a benzodiazepine with anxiolytic, anti-anxiety, anticonvulsant, anti-emetic and sedative properties. This molecule enhances the effect of the inhibitory neurotransmitter gamma-aminobutyric acid on the GABA receptors by binding to a site that is distinct from the GABA binding site in the central nervous system. This leads to an increase in chloride channel opening events, a facilitation of chloride ion conductance, membrane hyperpolarization, and eventually inhibition of the transmission of nerve signals, thereby decreasing nervous excitation., This molecule is a natural product found in Solanum tuberosum and Triticum aestivum with data available., This molecule is only found in individuals that have used or taken this drug. It is a benzodiazepine used as an anti-anxiety agent with few side effects. It also has hypnotic, anticonvulsant, and considerable sedative properties and has been proposed as a preanesthetic agent. [PubChem]This molecule binds to an allosteric site on GABA-A receptors, which are pentameric ionotropic receptors in the CNS. Binding potentiates the effects of the inhibitory neurotransmitter GABA, which upon binding opens the chloride channel in the receptor, allowing chloride influx and causing hyperpolerization of the neuron.",CHEMBL580,,
+[O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],Oc1cccc(Cl)c1,3-Chlorophenol,-2.761,1,128.558,1,1,0,20.23,-0.7,HORNXRXVQWOLPJ-UHFFFAOYSA-N,7933.0,"This molecule appears as white crystals with an odor of phenol. Sinks in and slowly dissolves in water. (NTP, 1992)",CHEMBL41172,,
+[Cl][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],Clc1cccc(Br)c1,m-Chlorobromobenzene,-3.928,1,191.455,0,1,0,0.0,-3.21,JRGGUPZKKTVKOV-UHFFFAOYSA-N,,,,Clc1cccc(Br)c1,
+NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,chlorothiazide,-1.7519999999999998,1,295.72900000000004,2,2,1,118.69,-3.05,JBMKAUGHUNFTOL-UHFFFAOYSA-N,2720.0,"Crystals; white powder. (NTP, 1992), This molecule is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has a role as a diuretic and an antihypertensive agent., A thiazide diuretic with actions and uses similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p812), This molecule is a Thiazide Diuretic. The physiologic effect of chlorothiazide is by means of Increased Diuresis., This molecule is a short-acting, benzothiadiazinesulfonamide derivative and prototypical thiazide diuretic. This molecule is excreted unchanged by the kidneys.",CHEMBL842,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C],O=C1NC(=O)NC(=O)C1(C)CC,5-Methyl-5-ethylbarbituric acid,-0.911,1,170.16799999999998,2,1,1,75.27000000000001,-1.228,RCFRTWDBBMGLGK-UHFFFAOYSA-N,,,CHEMBL1797002,,
+[O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],OCCOc1ccccc1,2-Phenoxyethanol,-1.761,1,138.16599999999997,1,1,3,29.46,-0.7,QCDWFXQBSFUVSP-UHFFFAOYSA-N,31236.0,"This molecule is an aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group. It has a role as an antiinfective agent and a central nervous system depressant. It is a primary alcohol, a glycol ether and an aromatic ether. It is functionally related to a phenol.",CHEMBL1229846,,
+[C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C(c1ccccc1)c2ccccc2,Diphenylmethane,-4.09,2,168.239,0,2,2,0.0,-4.08,CZZYITDELCSZES-UHFFFAOYSA-N,7580.0,This molecule is a diarylmethane that is methane substituted by two phenyl groups.,CHEMBL1796022,,329207.0
+[C][C][C][C][C][C][Branch1][C][O][C][C],CCCCCC(O)CC,3-Octanol,-2.033,1,130.23099999999997,1,0,5,20.23,-1.98,NMRPBPVERJPACX-UHFFFAOYSA-N,11527.0,"This molecule is a secondary alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a human metabolite and a plant metabolite. It is an octanol and a secondary alcohol., This molecule is a natural product found in Origanum syriacum, Origanum sipyleum, and other organisms with data available.",CHEMBL487998,,
+CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,Flumetralin,-6.584,1,421.7340000000001,0,2,6,89.51999999999998,-6.78,PWNAWOCHVWERAR-UHFFFAOYSA-N,62210.0,This molecule is a C-nitro compound.,CHEMBL1863540,,
+[C][C][Branch1][C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],CC(C)Nc1nc(Cl)nc(NC(C)C)n1,Propazine,-3.329,1,229.71500000000003,2,1,4,62.73,-4.43,WJNRPILHGGKWCK-UHFFFAOYSA-N,4937.0,"This molecule is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.",CHEMBL1333189,,243830.0
+[C][C][C][C][Branch1][C][C][C][O],CCCC(C)CO,2-Methylpentanol,-1.381,1,102.177,1,0,3,20.23,-1.11,PFNHSEQQEPMLNI-UHFFFAOYSA-N,7745.0,This molecule is a natural product found in Nepeta nepetella and Patrinia villosa with data available.,CHEMBL1569610,,
+[C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],CCCCC(C)(C)O,2-Methyl-2-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-1.08,KRIMXCDMVRMCTC-UHFFFAOYSA-N,12240.0,"CID is 12240,compound_name is 2-Methyl-2-hexanol,cid_paras is 12240,Molecular_Weight is 116.2,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 116.12011513,Monoisotopic_Mass is 116.12011513,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 57.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;[AlfaAesarMSDS]",,CCCCC(C)(C)O,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCc1ccccc1,Ethylbenzene,-2.988,1,106.16799999999996,0,1,1,0.0,-2.77,YNQLUTRBYVCPMQ-UHFFFAOYSA-N,7500.0,"This molecule is a colorless, flammable liquid that smells like gasoline. It is found in natural products such as coal tar and petroleum and is also found in manufactured products such as inks, insecticides, and paints. This molecule is used primarily to make another chemical, styrene. Other uses include as a solvent, in fuels, and to make other chemicals., This molecule appears as a clear colorless liquid with an aromatic odor. Flash point 59 °F. Less dense than water (at 7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. Used as a solvent and to make other chemicals., This molecule is an alkylbenzene carrying an ethyl substituent. It is a constituent of coal tar and petroleum., This molecule is mainly used in the manufacture of styrene. Acute (short-term) exposure to ethylbenzene in humans results in respiratory effects, such as throat irritation and chest constriction, irritation of the eyes, and neurological effects such as dizziness. Chronic (long-term) exposure to ethylbenzene by inhalation in humans has shown conflicting results regarding its effects on the blood. Animal studies have reported effects on the blood, liver, and kidneys from chronic inhalation exposure to ethylbenzene. Limited information is available on the carcinogenic effects of ethylbenzene in humans. In a study by the National Toxicology Program (NTP), exposure to ethylbenzene by inhalation resulted in an increased incidence of kidney and testicular tumors in rats, and lung and liver tumors in mice. EPA has classified ethylbenzene as a Group D, not classifiable as to human carcinogenicity., This molecule is an aromatic hydrocarbon composed of a benzene ring linked to an ethyl group. This molecule is a constituent of petroleum and coal tar and is used as either a petroleum additive or a chemical intermediate in the production of polystyrene. High level exposure to airborne ethylbenzene is associated with eye and throat irritation., This molecule is a natural product found in Psidium guajava, Juglans nigra, and other organisms with data available., This molecule is an organic compound with the formula C6H5CH2CH3. This aromatic hydrocarbon is important in the petrochemical industry as an intermediate in the production of styrene, which in turn is used for making polystyrene, a commonly used plastic material. Although often present in small amounts in crude oil, ethylbenzene is produced in bulk quantities by combining benzene and ethylene in an acid-catalyzed chemical reaction. It is one ingredient of cigarette. The acute toxicity of ethylbenzene is low, with an LD50 of about 4 grams per kilogram of body weight. The longer term toxicity and carcinogenicity is ambiguous. Eye and throat sensitivity can occur when high level exposure to ethylbenzene in the air occurs. At higher level exposure, ethylbenzene can cause dizziness.",CHEMBL371561,,116105.0
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][C][=C][Branch1][C][C][C],O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C,5-(3-Methyl-2-butenyl)-5-ethylbarbital,-2.126,1,224.26,2,1,3,75.27000000000001,-2.253,VDVCBHJNKZNXKT-UHFFFAOYSA-N,,,,CCC1(CC=C(C)C)C(=O)NC(=O)NC1=O,
+[Cl][C][C][=C][C][C][Ring1][Branch1][C][Branch1][C][Cl][C][=Branch2][Ring1][C][=C][Branch1][C][Cl][C][Ring1][Branch2][Branch1][C][Cl][C][Ring1][Branch2][Branch1][C][Cl][Cl][Cl],ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,Heptachlor,-5.26,1,373.3209999999999,0,3,0,0.0,-6.317,FRCCEHPWNOQAEU-UHFFFAOYSA-N,3589.0,"This molecule is a white to light tan waxy looking solid. Noncombustible. Insoluble in water. Can cause illness by inhalation, skin absorption and/or ingestion. The primary hazard is the threat posed to the environment. Immediate steps should be taken to limit its spread to the environment. Used as an insecticide.",CHEMBL194400,,118751.0
+CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O ,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O ,butallylonal,-2.766,1,303.156,2,1,4,75.27000000000001,-2.647,FWZMBTIUIQUJFF-UHFFFAOYSA-N,,,CHEMBL469253,,
+[C][C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][#Branch1][Branch1][C][C][C],CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,Fenpropathrin,-6.15,1,349.43000000000006,0,3,5,59.32000000000001,-6.025,XQUXKZZNEFRCAW-UHFFFAOYSA-N,47326.0,"Yellowish to brown liquid or solid, depending on purity and temperature. Used as an acaricide and insecticide.",CHEMBL522994,,
+[C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,Methoprene,-4.795,1,310.47800000000007,0,0,10,35.53,-5.19,NFGXHKASABOEEW-UHFFFAOYSA-N,,,,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,
+[C][C][O][C][=Branch1][C][=O][C][C],CCOC(=O)CC,Ethyl propionate,-1.1909999999999998,1,102.133,0,0,2,26.3,-0.66,FKRCODPIKNYEAC-UHFFFAOYSA-N,7749.0,"This molecule appears as a clear colorless liquid with a pineapple-like odor. Flash point 54 °F. Less dense than water and insoluble in water. Vapors are heavier than air., This molecule is a propanoate ester of ethanol. It has a role as a metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Acca sellowiana, Malus pumila, and other organisms with data available.",CHEMBL44115,,
+[C][S][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C],CSc1nc(NC(C)C)nc(NC(C)C)n1,Prometryn,-3.693,1,241.364,2,1,5,62.73,-4.1,AAEVYOVXGOFMJO-UHFFFAOYSA-N,4929.0,This molecule appears as colorless crystals. Used as an herbicide.,CHEMBL1880257,,
+[C][C][Branch1][Ring1][C][#C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,Buturon,-3.199,1,236.702,1,1,2,32.34,-3.9,BYYMILHAKOURNM-UHFFFAOYSA-N,19587.0,This molecule is a member of ureas.,CHEMBL3185882,,
+[C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C],Cc1cc2ccccc2cc1C,"2,3-Dimethylnaphthalene",-4.1160000000000005,1,156.22799999999998,0,2,0,0.0,-4.72,WWGUMAYGTYQSGA-UHFFFAOYSA-N,11386.0,This molecule is a dimethylnaphthalene carrying methyl groups at positions 2 and 3.,CHEMBL1797262,,
+Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,"2,4',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.25,VAHKBZSAUKPEOV-UHFFFAOYSA-N,27960.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(-c2cc(Cl)ccc2Cl)cc1,
+Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl ,Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl ,"2,3',4,4',5-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.39,CKLLRBPBZLTGDJ-UHFFFAOYSA-N,37250.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1,
+NC(N)=NC#N ,NC(N)=NC#N ,2-cyanoguanidine,0.361,1,84.082,2,0,0,88.19,-0.31,QGBSISYHAICWAH-UHFFFAOYSA-N,10005.0,"This molecule is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a cyano group. It is used in the manufacture of fertilizers, pharmaceuticals, explosives, oil well drilling muds, and dyestuffs. It has a role as a curing agent, a flame retardant, a fertilizer, an explosive and a nitrification inhibitor. It is a member of guanidines and a nitrile.",CHEMBL3183942,,
+ClC(Cl)(Cl)N(=O)=O,ClC(Cl)(Cl)N(=O)=O,Chloropicrin,-1.866,1,164.375,0,0,0,43.14,-2.0,LFHISGNCFUNFFM-UHFFFAOYSA-N,6423.0,"This molecule appears as a slightly oily colorless to yellow liquid with a strong irritating odor. Noncombustible. Denser than water. Vapors are poisonous by inhalation and irritate eyes, nose, and throat.",CHEMBL1327143,,
+Clc1cccc(Cl)c1c2ccccc2 ,Clc1cccc(Cl)c1c2ccccc2 ,"2,6-PCB",-4.984,1,223.102,0,2,1,0.0,-5.21,IYZWUWBAFUBNCH-UHFFFAOYSA-N,36342.0,"This molecule is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 2 is replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.",CHEMBL1232135,,
+[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],COc1ccc(C=O)cc1,p-Methoxybenzaldehyde,-2.252,1,136.14999999999998,0,1,2,26.3,-1.49,ZRSNZINYAWTAHE-UHFFFAOYSA-N,31244.0,"This molecule is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite.",CHEMBL161598,,
+CC(=O)Nc1ccc(cc1)N(=O)=O,CC(=O)Nc1ccc(cc1)N(=O)=O,4-Nitroacetanilide,-2.219,1,180.163,1,1,2,72.24000000000001,-2.692,NQRLPDFELNCFHW-UHFFFAOYSA-N,,,CHEMBL131469,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCCC(=O)OCC,Ethyl heptanoate,-2.608,1,158.241,0,0,6,26.3,-2.74,TVQGDYNRXLTQAP-UHFFFAOYSA-N,7797.0,This molecule is the fatty acid ethyl ester of heptanoic acid. It has a role as a metabolite. It is functionally related to a heptanoic acid.,CHEMBL3184220,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(=O)Nc1ccc(O)cc1,p-Hydroxyacetanilide,-1.495,1,151.165,2,1,1,49.33,-1.03,RZVAJINKPMORJF-UHFFFAOYSA-N,1983.0,"This molecule is an odorless white crystalline solid. Bitter taste. pH (saturated aqueous solution) about 6. (NTP, 1992)",CHEMBL112,,
+c2ccc1[nH]ncc1c2 ,c2ccc1[nH]ncc1c2 ,indazole,-2.34,2,118.13899999999998,1,2,0,28.68,-2.16,BAXOFTOLAUCFNW-UHFFFAOYSA-N,9221.0,This molecule is an indazole. It is a tautomer of a 2H-indazole.,CHEMBL86795,,49867.0
+CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO ,CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO ,triamcinolone acetonide,-3.928,1,434.50400000000025,2,5,2,93.06000000000002,-4.31,YNDXUCZADRHECN-UHFFFAOYSA-N,,,,CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,
+Nc2nc1[nH]cnc1c(=O)[nH]2 ,Nc2nc1[nH]cnc1c(=O)[nH]2 ,guanine,-0.67,1,151.129,3,2,0,100.45,-3.583,UYTPUPDQBNUYGX-UHFFFAOYSA-N,135398634.0,"This molecule is a 2-aminopurine carrying a 6-oxo substituent. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase, an oxopurine and a member of 2-aminopurines. It derives from a hydride of a 9H-purine.",CHEMBL219568,,
+[C][O][C][=Branch1][C][=O][C],COC(=O)C,Methyl acetate,-0.416,1,74.07900000000001,0,0,0,26.3,0.46,KXKVLQRXCPHEJC-UHFFFAOYSA-N,6584.0,"This molecule appears as a clear colorless liquid with a fragrant odor. Moderately toxic. Flash point 14 °F. Vapors heavier than air., This molecule is an acetate ester resulting from the formal condensation of acetic acid with methanol. A low-boiling (57 ℃) colourless, flammable liquid, it is used as a solvent for many resins and oils. It has a role as a polar aprotic solvent, a fragrance and an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor. It is an acetate ester, a methyl ester and a volatile organic compound., This molecule is a natural product found in Peristeria elata, Coffea arabica, and other organisms with data available.",CHEMBL14079,,
+CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,Stanolone,-3.882,1,290.44699999999995,1,4,0,37.3,-4.743,NVKAWKQGWWIWPM-UHFFFAOYSA-N,15.0,This molecule is a natural product found in Arabidopsis thaliana with data available.,,CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,
+[C][C][C][C][Branch1][C][O][C][=C],CCCC(O)C=C,1-Hexene-3-ol,-1.199,1,100.161,1,0,3,20.23,-0.59,BVOSSZSHBZQJOI-UHFFFAOYSA-N,20928.0,This molecule is a secondary alcohol.,CHEMBL2270634,,
+OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 ,OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 ,norbormide,-4.238,1,511.5810000000002,2,7,5,92.18,-3.931,DNTHHIVFNQZZRD-UHFFFAOYSA-N,13814.0,"This molecule is a colorless to off-white crystalline powder. Used as a selective rat poison. (EPA, 1998)",,O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12,
+[C][C][C][C][O][C][C][C][C],CCCCOCCCC,Dibutyl ether ,-2.135,1,130.231,0,0,6,9.23,-1.85,DURPTKYDGMDSBL-UHFFFAOYSA-N,8909.0,"This molecule appears as a clear colorless liquid with an ethereal odor. Flash point below 141 °F. Less dense than water and insoluble in water. Vapors heavier than air. Irritates the eyes, nose, throat, and respiratory tract.",CHEMBL48132,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCO,1-Dodecanol,-3.523,1,186.339,1,0,10,20.23,-4.8,LQZZUXJYWNFBMV-UHFFFAOYSA-N,8193.0,"This molecule is a colorless thick liquid with a sweet odor. Floats on water. Freezing point is 75 °F. (USCG, 1999)",CHEMBL24722,,
+CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 ,CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 ,RTI 6,-3.335,1,313.36100000000005,2,3,4,81.59000000000002,-3.36,RSPPUQXSQYBMEE-UHFFFAOYSA-N,,,,CCN1c2nc(N(C)CCO)ccc2NC(=O)c2cccnc21,
+[C][C][C][C][Branch1][C][C][Branch1][C][C][O],CCCC(C)(C)O,2-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.49,WFRBDWRZVBPBDO-UHFFFAOYSA-N,11543.0,"This molecule appears as a colorless liquid. Less dense than water. Vapors heavier than air. Used to make other chemicals., This molecule is a natural product found in Spondias mombin with data available.",CHEMBL450417,,
+[N][C][=N][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][F],Nc1nc(=O)[nH]cc1F,Flucytosine,-0.132,1,129.09399999999997,2,1,0,71.77,-0.972,XRECTZIEBJDKEO-UHFFFAOYSA-N,3366.0,"This molecule is an antifungal agent used to treat severe infections caused by candida and cryptococcus. This molecule therapy can cause transient mild-to-moderate serum aminotransferase elevations and has been mentioned as a very rare cause of clinically apparent acute drug induced liver injury., This molecule is an organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. It has a role as a prodrug. It is an organofluorine compound, a pyrimidone, an aminopyrimidine, a nucleoside analogue and a pyrimidine antifungal drug. It is functionally related to a cytosine., This molecule is used as an antifungal agent., This molecule is a Nucleoside Analog Antifungal., This molecule is a pyrimidine compound and a fluorinated cytosine analog exhibiting antifungal activity. After penetration into the fungal cells, flucytosine is deaminated to its active metabolite 5-fluorouracil. 5-fluorouracil replaces uracil during fungal RNA synthesis, thereby inhibiting fungal protein synthesis. In addition, fluorouracil is further metabolized to 5-fluorodeoxyuridylic acid monophosphate, which inhibits thymidylate synthetase, thereby interrupting nucleotide metabolism, DNA synthesis and ultimately protein synthesis., This molecule is an antifungal prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of serious infections caused by certain strains of two types of fungi: Candida and Cryptococcus. For example, flucytosine is used to treat cryptococcosis, which is an infection caused by Cryptococcus fungi., This molecule is a natural product found in Garcinia dulcis with data available., This molecule is only found in individuals that have used or taken this drug. It is a fluorinated cytosine analog that is used as an antifungal agent. [PubChem]Although the exact mode of action is unknown, it has been proposed that flucytosine acts directly on fungal organisms by competitive inhibition of purine and pyrimidine uptake and indirectly by intracellular metabolism to 5-fluorouracil. This molecule enters the fungal cell via cytosine permease; thus, flucytosine is metabolized to 5-fluorouracil within fungal organisms. The 5-fluorouracil is extensively incorporated into fungal RNA and inhibits synthesis of both DNA and RNA. The result is unbalanced growth and death of the fungal organism. It also appears to be an inhibitor of fungal thymidylate synthase.",CHEMBL1463,,
+CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,stadacaine,-5.127999999999999,1,293.40700000000004,0,1,9,38.77,-3.84,VZPIPJKBIZCCCK-UHFFFAOYSA-N,,,,CCCCOc1ccc(C(=O)OCC)c(N(CC)CC)c1,
+[C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],CCCCCC(C)(C)O,2-Methyl-2-heptanol,-2.017,1,130.231,1,0,4,20.23,-1.72,ACBMYYVZWKYLIP-UHFFFAOYSA-N,12242.0,"CID is 12242,compound_name is 2-Methyl-2-heptanol,cid_paras is 12242,Molecular_Weight is 130.23,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 4,Exact_Mass is 130.135765193,Monoisotopic_Mass is 130.135765193,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 67.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;[AlfaAesarMSDS]",,CCCCCC(C)(C)O,
+[C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C],Cc1c(C)c(C)c(C)c(C)c1C,Hexamethylbenzene,-4.361000000000001,1,162.27599999999998,0,1,0,0.0,-5.23,YUWFEBAXEOLKSG-UHFFFAOYSA-N,6908.0,This molecule is a methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups.,CHEMBL16347,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O],CC(C)c1ccc(C)cc1O,Thymol,-3.129,1,150.22099999999998,1,1,1,20.23,-2.22,MGSRCZKZVOBKFT-UHFFFAOYSA-N,6989.0,This molecule is a phenol that is a natural monoterpene derivative of cymene. It has a role as a volatile oil component. It is a member of phenols and a monoterpenoid. It derives from a hydride of a p-cymene.,CHEMBL29411,,
+[C][=C][N][=C][N][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],c2cnc1ncncc1n2,Pteridine,-0.906,2,132.12599999999998,0,2,0,51.56,0.02,CPNGPNLZQNNVQM-UHFFFAOYSA-N,1043.0,"This molecule is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of pteridines.",,c1cnc2ncncc2n1,
+CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,Parathion,-3.949,1,291.26500000000004,0,1,7,70.83000000000001,-4.66,LCCNCVORNKJIRZ-UHFFFAOYSA-N,991.0,"This molecule is a yellow-to-brown liquid with an odor of garlic. It is often dissolved in a hydrocarbon solvent before use. Parathion itself is not volatile. It is almost insoluble in water, slightly soluble in petroleum oils, and miscible with many organic solvents.",CHEMBL261919,,
+[C],C,Methane,-0.636,0,16.043,0,0,0,0.0,-0.9,VNWKTOKETHGBQD-UHFFFAOYSA-N,297.0,"This molecule is a colorless odorless gas. It is also known as marsh gas or methyl hydride. It is easily ignited. The vapors are lighter than air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is used in making other chemicals and as a constituent of the fuel, natural gas., This molecule is a colorless odorless gas. It is also known as marsh gas or methyl hydride. It is easily ignited. The vapors are lighter than air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is used in making other chemicals and as a constituent of the fuel, natural gas., This molecule is a colorless odorless liquid. Flammable. Water insoluble., This molecule appears as a flammable gaseous mixture of straight chain hydrocarbons, predominately compressed methane., This molecule is a one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161℃). It has a role as a fossil fuel, a member of greenhouse gas and a bacterial metabolite. It is a mononuclear parent hydride, a one-carbon compound, a gas molecular entity and an alkane. It is a conjugate acid of a methanide., This molecule is an amorphous form of carbon prepared from incomplete combustion of carbonaceous organic matter. It is activated by an oxidizing gas flow at high temperature passed over its surface to make a fine network of pores, producing a material with large surface area and high affinity for various substances. It is used as a gastric decontaminant and emergency medication to treat poisonings following excessive oral ingestion of certain medications or poisons by absorbing most drugs and toxins. However its effects is rendered poor on some compounds including strong acids or bases, methanol and substances with limited absorptive capacity (including iron, lithium, arsenic). It works by binding to the poison in the gastric contents in a reversible fashion thus may be adminstered together with a cathartic to reduce the small intestine transit time. The clinical applications of activated charcoal occured in the early 1800's. While this management for acute poisoning is considered fairly invasive, it is on the World Health Organization's List of Essential Medicines that includes the most important medications needed in a basic health system., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Macrozamia communis, Dioon spinulosum, and other organisms with data available., This molecule is a gas produced by a group of colonic anaerobes, absorbed from the colon and excreted in expired air. As a result, breath CH4 excretion can be used as an indicator of the in situ activity of the methanogenic flora. All CH4 produced in human beings is a metabolic product of intestinal bacteria, and about 50% of CH4 produced in the gut is absorbed and excreted in expired air. Because there appears to be no catabolism of this gas by other colonic organisms or host cells, breath CH4 measurements provide a rapid, simple means of semi quantitatively assessing the ongoing in situ metabolism of the methanogenic flora. It could seem likely that the intracolonic activity of a variety of bacteria similarly might be assessed quantitatively via analysis of expired air. However, the application of this methodology has been confounded by the rapid catabolism of many volatile bacterial products by other bacteria or human tissue. A striking aspect of the studies of breath CH4 measurements is the enormous individual variations in the excretion of this gas. Virtually all children under 5 years of age and 66% of the adult population do not exhale appreciable quantities of CH4. The remaining 34% of the adult population has appreciable breath methane concentrations of up to 80 ppm (mean, 15.2 ppm; median, 11.8 ppm). On this basis the population can be divided into CH4 producers or nonproducers, although a more accurate term would be to define subjects as being low or high CH4 producers. The primary methanogen present in the human colon, Methanobrevibacter smithii, produces methane via a reaction that relies entirely on H2 produced by other organisms to reduce CO2 to CH4. Thus, breath CH4 concentrations might be expected to mirror breath H2 concentrations; however, the high levels of CH4 observed in the fasting state may result from H2 derived from endogenous rather than dietary substrates. A diverse assortment of conditions has been associated with a high prevalence of methane producers including diverticulosis, cystic fibrosis, high fasting serum cholesterol levels, encopresis in children, and aorto-iliac vascular disease, whereas obesity (measured as skin-fold thickness) was related inversely to methane production. The challenge that remains is to determine to what extent methanogens actively influence body physiology vs. simply serve as passive indicators of colonic function. (A11043)",CHEMBL17564,,
+c2ccc1NCCc1c2 ,c2ccc1NCCc1c2 ,indoline,-2.195,2,119.167,1,2,0,12.03,-1.04,LPAGFVYQRIESJQ-UHFFFAOYSA-N,10328.0,This molecule is a member of indoles.,CHEMBL388803,,
+O=N(=O)c1cccc2ccccc12,O=N(=O)c1cccc2ccccc12,1-Nitronapthalene,-3.414,1,173.171,0,2,1,43.14,-3.54,RJKGJBPXVHTNJL-UHFFFAOYSA-N,6849.0,This molecule appears as a yellow crystalline solid. Insoluble in water and denser than water. May irritate skin and eyes. Readily ignitable and may be difficult to extinguish once ignited. Used to make dyes and other chemicals.,CHEMBL165373,,
+[C][C][C][Branch1][C][C][C][=Branch1][C][=O][C],CCC(C)C(=O)C,3-Methyl-2-pentanone,-1.266,1,100.161,0,0,2,17.07,-0.67,UIHCLUNTQKBZGK-UHFFFAOYSA-N,11262.0,This molecule is a natural product found in Humulus lupulus and Arum maculatum with data available.,CHEMBL3182903,,
+Nc1nc(O)nc2nc[nH]c12 ,Nc1nc(O)nc2nc[nH]c12 ,isoguanine,-1.74,1,151.129,3,2,0,100.71,-3.401,DRAVOWXCEBXPTN-UHFFFAOYSA-N,76900.0,"This molecule is an oxopurine that is 3,7-dihydro-purin-2-one in which the hydrogen at position 6 is substituted by an amino group.",CHEMBL506639,,
+OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 ,OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 ,bromadiolone,-7.877000000000001,1,527.4140000000002,2,5,6,70.67,-4.445,OWNRRUFOJXFKCU-UHFFFAOYSA-N,54680085.0,"Yellowish powder. Used as an anticoagulant rodenticide. (EPA, 1998)",CHEMBL1165553,,
+CN(=O)=O,CN(=O)=O,Nitromethane,-0.042,1,61.040000000000006,0,0,0,43.14,0.26,LYGJENNIWJXYER-UHFFFAOYSA-N,6375.0,This molecule appears as a colorless oily liquid. Flash point 95 °F. May violently decompose if intensely heated when contaminated. Denser than water and slightly soluble in water. Hence sinks in water. Vapors are heavier than air. Moderately toxic. Produces toxic oxides of nitrogen during combustion.,CHEMBL276924,,
+[C][C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][S][C][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl],CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,Triallate,-4.578,1,304.67,0,0,4,20.31,-4.88,MWBPRDONLNQCFV-UHFFFAOYSA-N,5543.0,"This molecule appears as colorless crystals or oily amber liquid. Toxic by inhalation, ingestion or skin absorption. Used as a pesticide.",CHEMBL1884767,,
+[C][=C][C][C][C][=C],C=CCCC=C,"1,5-Hexadiene ",-2.112,1,82.14599999999999,0,0,3,0.0,-2.68,PYGSKMBEVAICCR-UHFFFAOYSA-N,,,CHEMBL31747,,
+[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],c2ccc1[nH]ccc1c2,Indole,-2.654,2,117.15099999999995,1,2,0,15.79,-1.52,SIKJAQJRHWYJAI-UHFFFAOYSA-N,798.0,"This molecule is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Tetrastigma hemsleyanum, Lonicera japonica, and other organisms with data available.",CHEMBL15844,,
+[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,Androstenedione,-3.393,1,286.415,0,4,0,34.14,-3.69,AEMFNILZOJDQLW-UHFFFAOYSA-N,,,,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O,
+[C][C][C][C][C][=C],CCCCC=C,1-Hexene,-2.364,1,84.16199999999999,0,0,3,0.0,-3.23,LIKMAJRDDDTEIG-UHFFFAOYSA-N,11597.0,"This molecule appears as a clear colorless liquid with a petroleum like odor. Flash point -9 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium.",CHEMBL1548726,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch2][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O],Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O,Xipamide,-3.642,1,354.8150000000001,3,2,3,109.48999999999998,-3.79,MTZBBNMLMNBNJL-UHFFFAOYSA-N,26618.0,This molecule is a member of benzamides.,CHEMBL517199,,
+[C][C][C][C][C][C][C][C][Ring1][=Branch1],CCC1CCCCC1,Ethylcyclohexane,-3.245,1,112.216,0,1,1,0.0,-4.25,IIEWJVIFRVWJOD-UHFFFAOYSA-N,15504.0,"This molecule appears as a colorless liquid. (USCG, 1999), This molecule is a cycloalkane., This molecule is a natural product found in Cynara cardunculus and Garcinia mangostana with data available.",CHEMBL1882821,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][C],CCCCCCCC(=O)C,2-Nonanone,-2.263,1,142.242,0,0,6,17.07,-2.58,VKCYHJWLYTUGCC-UHFFFAOYSA-N,13187.0,"This molecule is a colorless liquid. (USCG, 1999)",CHEMBL2228473,,
+[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,Mebendazole,-4.118,1,295.298,2,3,3,84.07999999999998,-3.88,OPXLLQIJSORQAM-UHFFFAOYSA-N,4030.0,"This molecule is a white to slightly yellow powder. Pleasant taste. Practically water insoluble. (NTP, 1992), This molecule is an anthelmintic agent used commonly for roundworm (pinworm and hookworm) infections, trichinosis, capillariasis and toxocariasis and other parasitic worm infections. This molecule when given for prolonged periods in high doses has been associated with elevations in serum enzyme levels, and rare instances of acute, clinically apparent liver injury have been linked to its use., This molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has a role as an antinematodal drug, a tubulin modulator and a microtubule-destabilising agent. It is a member of benzimidazoles, a carbamate ester and an aromatic ketone. It derives from a hydride of a 1H-benzimidazole., This molecule is an Anthelmintic., This molecule is a synthetic benzimidazole derivate and anthelmintic agent. This molecule interferes with the reproduction and survival of helminths by inhibiting the formation of their cytoplasmic microtubules, thereby selectively and irreversibly blocking glucose uptake. This results in a depletion of glycogen stores and leads to reduced formation of ATP required for survival and reproduction of the helminth. This eventually causes the helminths death., This molecule is a natural product found in Aspergillus banksianus with data available.",CHEMBL685,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CC(C)OC(=O)Nc1cccc(Cl)c1,Chloropham,-3.544,1,213.664,1,1,2,38.33,-3.38,CWJSHJJYOPWUGX-UHFFFAOYSA-N,2728.0,"This molecule is a brown chunky solid. (NTP, 1992)",CHEMBL104560,,61712.0
+CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 ,CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 ,RTI 12,-3.446,1,288.73800000000006,0,3,1,49.330000000000005,-4.114,YSEMEGXOKULCML-UHFFFAOYSA-N,,,CHEMBL288336,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CNC(=O)Oc1cccc2ccccc12,Carbaryl,-3.087,1,201.225,1,2,1,38.33,-3.224,CVXBEEMKQHEXEN-UHFFFAOYSA-N,6129.0,"This molecule appears as a white crystalline solid. Insoluble in water. Combustible, although difficult to ignite. Toxic by inhalation (dust, etc.). Produces toxic oxides of nitrogen during combustion.",CHEMBL46917,,
+[C][#C],C#C,Ethyne,-0.252,1,26.038,0,0,0,0.0,0.29,HSFWRNGVRCDJHI-UHFFFAOYSA-N,6326.0,"This molecule appears as a colorless gas with a faint garlic-like odor. Easily ignited and burns with a sooty flame. Gas is lighter than air. Flame may flash back to the source of a leak very easily. Under prolonged exposure to fire or heat the containers may rupture violently and rocket., This molecule is a terminal acetylenic compound, a gas molecular entity and an alkyne.",CHEMBL116336,,
+[C][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1],Cc1cncc(C)c1,"3,5-Dimethylpyridine",-2.0980000000000003,1,107.15599999999998,0,1,0,12.89,0.38,HWWYDZCSSYKIAD-UHFFFAOYSA-N,11565.0,"CID is 11565,compound_name is 3,5-Dimethylpyridine,cid_paras is 11565,Molecular_Weight is 107.15,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 107.073499291,Monoisotopic_Mass is 107.073499291,Topological_Polar_Surface_Area is 12.9,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 62.8,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",,Cc1cncc(C)c1,
+[C][C][=C][C][C][=C][Ring1][=Branch1],C1C=CCC=C1,"1,4-Cyclohexadiene",-1.842,2,80.12999999999998,0,1,0,0.0,-2.06,UVJHQYIOXKWHFD-UHFFFAOYSA-N,12343.0,This molecule is a cyclohexadiene.,,C1=CCC=CC1,
+[C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C],CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,Mecarbam,-3.738,1,329.3800000000001,0,0,8,65.07000000000001,-2.518,KLGMSAOQDHLCOS-UHFFFAOYSA-N,17434.0,"This molecule is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a carbamate ester.",CHEMBL1417951,,
+[C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(O)c1ccccc1,1-Phenylethanol,-1.919,1,122.16699999999996,1,1,1,20.23,-0.92,WAPNOHKVXSQRPX-UHFFFAOYSA-N,7409.0,"This molecule appears as a colorless liquid. Insoluble in water and less dense than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion, inhalation and skin absorption. Used to make other chemicals., This molecule is an aromatic alcohol that is ethanol substituted by a phenyl group at position 1. It has a role as a mouse metabolite., This molecule is a natural product found in Cichorium endivia, Castanopsis cuspidata, and other organisms with data available.",CHEMBL508917,,
+[C][C][Branch1][C][Cl][C][Cl],CC(Cl)CCl,"1,2-Dichloropropane",-1.794,1,112.987,0,0,1,0.0,-1.6,KNKRKFALVUDBJE-UHFFFAOYSA-N,6564.0,"This molecule is a colorless, flammable liquid with a chloroform-like odor. It is moderately soluble in water and readily evaporates into air. It does not occur naturally in the environment. This molecule production in the United States has declined over the past 20 years. It was used in the past as a soil fumigant, chemical intermediate and industrial solvent and was found in paint strippers, varnishes, and furniture finish removers. Most of these uses were discontinued. Today, almost all of the 1,2-dichloropropane is used as a chemical intermediate to make perchloroethylene and several other related chlorinated chemicals.",CHEMBL44641,,
+[C][C][C][C][=C][Branch1][Ring1][C][C][C][=O],CCCC=C(CC)C=O,2-Ethyl-2-hexanal,-2.081,1,126.19899999999998,0,0,4,17.07,-2.46,PYLMCYQHBRSDND-UHFFFAOYSA-N,12582.0,"This molecule is a colorless to yellow liquid with a powerful odor. Technical mixture (impure). (NTP, 1992)",CHEMBL3181995,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][C][S][C][C],CCOP(=S)(OCC)SCCSCC,Disulfoton,-3.975,1,274.413,0,0,9,18.46,-4.23,DOFZAZXDOSGAJZ-UHFFFAOYSA-N,3118.0,"This molecule is a manufactured substance used as a pesticide to control a variety of harmful pests that attack many field and vegetable crops. It does not occur naturally. Pure disulfoton is a colorless oil with an unidentifiable characteristic odor and taste. The technical product is dark yellowish, with an aromatic odor. Common trade names are Di-syston, Disystox, Frumin AL, and Soilvirex. Use of trade names is for identification only and does not imply endorsement by the Agency for Toxic Substances and Disease Registry, the Public Health Service, or the U.S. Department of Health and Human Services. It is used to protect small grains, sorghum, corn, and other field crops; some vegetables, fruit, and nut crops; and ornamental and potted plants against certain insects. Although it is used mostly in agriculture, small quantities are used on home and garden plants, and for mosquito control in swamps. The use of disulfoton has decreased in recent years.",CHEMBL1332314,,
+CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,methyltestosterone acetate,-4.863,1,344.4950000000001,0,4,1,43.370000000000005,-5.284,RLIONZRKXHAVFB-UHFFFAOYSA-N,4692287.0,"cid is 4692287,compound_name is (10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate,cid_paras is 4692287,Molecular_Weight is 344.5,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 344.23514488,Monoisotopic_Mass is 344.23514488,Topological_Polar_Surface_Area is 43.4,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 650,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 6,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)OC1(C)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,
+Clc1ccc(cc1)c2c(Cl)cccc2Cl ,Clc1ccc(cc1)c2c(Cl)cccc2Cl ,"2,4,6-PCB",-5.604,1,257.547,0,2,1,0.0,-6.14,IHIDFKLAWYPTKB-UHFFFAOYSA-N,38031.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(-c2c(Cl)cccc2Cl)cc1,
+[F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,difluron,-4.692,1,310.687,2,2,2,58.2,-6.02,QQQYTWIFVNKMRW-UHFFFAOYSA-N,37123.0,This molecule appears as colorless to yellow crystals. Used as a selective insecticide.,CHEMBL49338,,
+[O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,Triclosan,-5.645,1,289.545,1,2,2,29.46,-4.46,XEFQLINVKFYRCS-UHFFFAOYSA-N,5564.0,"This molecule is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has a role as an antibacterial agent, a fungicide, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antimalarial, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a xenobiotic, a persistent organic pollutant and a drug allergen. It is a member of phenols, an aromatic ether, a dichlorobenzene and a member of monochlorobenzenes.",CHEMBL849,,
+[C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][Ring2][Ring1][N],c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,diisooctyl phthalate,-7.117000000000001,1,390.5640000000002,0,1,14,52.60000000000001,-6.6370000000000005,IJFPVINAQGWBRJ-UHFFFAOYSA-N,33934.0,"This molecule is an oily colorless liquid with a slight ester odor. Denser than water. Insoluble in water. (USCG, 1999)",CHEMBL3186540,,
+[C][C][C][C][Branch1][C][O][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][O],CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,Corticosterone,-3.454,1,346.46700000000016,2,4,2,74.6,-3.24,OMFXVFTZEKFJBZ-UHFFFAOYSA-N,439739.0,This molecule is a natural product found in Mus musculus with data available.,,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],Cc1cc(C)cc(C)c1,"1,3,5-Trimethylbenzene ",-3.375,1,120.19499999999998,0,1,0,0.0,-3.4,AUHZEENZYGFFBQ-UHFFFAOYSA-N,7947.0,"This molecule appears as a colorless liquid with a peculiar odor. Insoluble in water and less dense than water. Flash point near 123 °F. May be toxic by ingestion and inhalation. Used to make plastics and dyes., This molecule is a trimethylbenzene carrying methyl substituents at positions 1, 3 and 5., This molecule is a natural product found in Lepidium meyenii, Ferulago nodosa, and Carica papaya with data available.",CHEMBL1797281,,
+CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC ,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC ,dioctyl phthalate,-7.148,1,390.5640000000004,0,1,16,52.60000000000001,-5.115,MQIUGAXCHLFZKX-UHFFFAOYSA-N,8346.0,"This molecule is a colorless, odorless, oily liquid that doesn't evaporate easily. It is a man-made substance used to keep plastics soft or more flexible. This type of plastic can be used for medical tubing and blood storage bags, wire and cables, carpetback coating, floor tile, and adhesives. It is also used in cosmetics and pesticides.",CHEMBL1409747,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCCCCO,1-Pentadecanol,-4.586,1,228.42,1,0,13,20.23,-6.35,REIUXOLGHVXAEO-UHFFFAOYSA-N,12397.0,"This molecule is a colorless liquid with a faint odor of alcohol. Floats on water. (USCG, 1999)",CHEMBL26561,,
+Clc1cccc(Cl)c1c2c(Cl)cccc2Cl ,Clc1cccc(Cl)c1c2c(Cl)cccc2Cl ,"2,2',6,6'-PCB",-5.915,1,291.992,0,2,1,0.0,-7.39,PXAGFNRKXSYIHU-UHFFFAOYSA-N,27588.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",CHEMBL82258,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C],O=C1NC(=O)NC(=O)C1(C)C,"5,5-Dimethylbarbituric acid",-0.556,1,156.141,2,1,0,75.27000000000001,-1.742,LAOZSCRCYVBSJA-UHFFFAOYSA-N,,,CHEMBL15771,,
+[C][C][Branch1][C][C][I],CC(C)I,2-Iodopropane,-2.486,1,169.993,0,0,0,0.0,-2.09,FMKOJHQHASLBPH-UHFFFAOYSA-N,,,,CC(C)I,
+O=N(=O)c1ccccc1N(=O)=O,O=N(=O)c1ccccc1N(=O)=O,"1,2-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.1,IZUKQUVSCNEFMJ-UHFFFAOYSA-N,10707.0,"This molecule is a colorless to yellow solid. Sinks and slowly mixes with water. (USCG, 1999)",CHEMBL168075,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][C],CC(C)C(=O)C,3-Methyl-2-butanone,-0.912,1,86.13399999999999,0,0,1,17.07,-0.12,SYBYTAAJFKOIEJ-UHFFFAOYSA-N,11251.0,"This molecule appears as a colorless liquid with a pleasant odor. Flash point below 70 °F. Less dense than water. May be toxic by inhalation and skin absorption. Used as a solvent., This molecule is a ketone., This molecule is a natural product found in Aloe africana, Averrhoa carambola, and other organisms with data available.",CHEMBL3183920,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCC,Hexadecane,-6.159,1,226.44799999999992,0,0,13,0.0,-8.4,DCAYPVUWAIABOU-UHFFFAOYSA-N,11006.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL134994,,
+[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2],CC12CCC(CC1)C(C)(C)O2,"1,8-Cineole",-2.579,1,154.253,0,3,0,9.23,-1.74,WEEGYLXZBRQIMU-UHFFFAOYSA-N,2758.0,"This molecule is a colorless liquid with a camphor-like odor. Spicy cooling taste. (NTP, 1992)",CHEMBL485259,,180200.0
+Cc2cccc3sc1nncn1c23 ,Cc2cccc3sc1nncn1c23 ,Tricyclazole,-2.8680000000000003,1,189.243,0,3,0,30.19,-2.07,DQJCHOQLCLEDLL-UHFFFAOYSA-N,39040.0,"This molecule is a triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a conjugate base of a 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium.",CHEMBL357021,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][C],CCCCCCC(=O)C,2-Octanone,-1.909,1,128.21499999999995,0,0,5,17.07,-2.05,ZPVFWPFBNIEHGJ-UHFFFAOYSA-N,8093.0,"This molecule is a methyl ketone that is octane substituted by an oxo group at position 2. It has a role as a metabolite., This molecule is a natural product found in Vaccinium macrocarpon, Aspalathus linearis, and other organisms with data available.",CHEMBL18549,,
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCCCC(=O)OC,Methyl nonanoate,-2.962,1,172.268,0,0,7,26.3,-3.38,IJXHLVMUNBOGRR-UHFFFAOYSA-N,15606.0,"This molecule is a fatty acid methyl ester obtained from the formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research. It has a role as an epitope, a fragrance, an antifungal agent, an antinematodal drug and a plant metabolite. It is functionally related to a methanol and a nonanoic acid.",CHEMBL1234788,,
+[F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Fc1ccc(F)cc1,"1,4-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-1.97,QUGUFLJIAFISSW-UHFFFAOYSA-N,10892.0,This molecule is a difluorobenzene.,CHEMBL496192,,
+[O][=C][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,Thalidomide,-1.944,1,258.233,1,3,1,83.55000000000001,-2.676,UEJJHQNACJXSKW-UHFFFAOYSA-N,5426.0,"This molecule appears as needles or white powder. (NTP, 1992)",CHEMBL468,,
+CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,Trifluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.68,ZSDSQXJSNMTJDA-UHFFFAOYSA-N,5569.0,This molecule is a yellow-orange crystalline solid. Denser than water and not soluble in water. Hence sinks in water. Melting point 48.5-49 °C. Used as a selective pre-emergence herbicide.,CHEMBL31970,,14073.0
+[C][C][O],CCO,Ethanol,0.02,1,46.069,1,0,0,20.23,1.1,LFQSCWFLJHTTHZ-UHFFFAOYSA-N,702.0,"Ethanol with a small amount of an adulterant added so as to be unfit for use as a beverage., This molecule appears as a clear colorless liquid with a characteristic vinous odor and pungent taste. Flash point 55 °F. Density 6.5 lb / gal. Vapors are heavier than air., This molecule is a primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group. It has a role as an antiseptic drug, a polar solvent, a neurotoxin, a central nervous system depressant, a teratogenic agent, a NMDA receptor antagonist, a protein kinase C agonist, a disinfectant, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol, an alkyl alcohol, a volatile organic compound and a member of ethanols. It is a conjugate acid of an ethoxide., A clear, colorless liquid rapidly absorbed from the gastrointestinal tract and distributed throughout the body. It has bactericidal activity and is used often as a topical disinfectant. It is widely used as a solvent and preservative in pharmaceutical preparations as well as serving as the primary ingredient in alcoholic beverages., This molecule is a volatile liquid prepared by fermentation of certain carbohydrates. This molecule acts as a central nervous system (CNS) depressant, a diuretic, and a disinfectant. Although the exact mechanism of CNS depression is unknown, alcohol may act by inhibiting the opening of calcium channels, mediated by the binding of the inhibitory neurotransmitter gamma-amino butyric acid (GABA) to GABA-A receptors, or through inhibitory actions at N-methyl-D-aspartate (NMDA)-type glutamate receptors. This molecule inhibits the production of antidiuretic hormone, thereby producing diuresis that may lead to dehydration. This agent kills organisms by denaturing their proteins., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Cinnamomum sieboldii, Thymus longicaulis, and other organisms with data available., This molecule is a clear, colorless liquid rapidly absorbed from the gastrointestinal tract and distributed throughout the body. It has bactericidal activity and is used often as a topical disinfectant. It is widely used as a solvent and preservative in pharmaceutical preparations as well as serving as the primary ingredient in alcoholic beverages. Indeed, ethanol has widespread use as a solvent of substances intended for human contact or consumption, including scents, flavorings, colorings, and medicines. This molecule has a depressive effect on the central nervous system and because of its psychoactive effects, it is considered a drug. This molecule has a complex mode of action and affects multiple systems in the brain, most notably it acts as an agonist to the GABA receptors. Death from ethanol consumption is possible when blood alcohol level reaches 0.4%. A blood level of 0.5% or more is commonly fatal. Levels of even less than 0.1% can cause intoxication, with unconsciousness often occurring at 0.3-0.4 %. This molecule is metabolized by the body as an energy-providing carbohydrate nutrient, as it metabolizes into acetyl CoA, an intermediate common with glucose metabolism, that can be used for energy in the citric acid cycle or for biosynthesis. This molecule within the human body is converted into acetaldehyde by alcohol dehydrogenase and then into acetic acid by acetaldehyde dehydrogenase. The product of the first step of this breakdown, acetaldehyde, is more toxic than ethanol. Acetaldehyde is linked to most of the clinical effects of alcohol. It has been shown to increase the risk of developing cirrhosis of the liver,[77] multiple forms of cancer, and alcoholism. Industrially, ethanol is produced both as a petrochemical, through the hydration of ethylene, and biologically, by fermenting sugars with yeast. Small amounts of ethanol are endogenously produced by gut microflora through anaerobic fermentation. However most ethanol detected in biofluids and tissues likely comes from consumption of alcoholic beverages. Absolute ethanol or anhydrous alcohol generally refers to purified ethanol, containing no more than one percent water. Absolute alcohol is not intended for human consumption. It often contains trace amounts of toxic benzene (used to remove water by azeotropic distillation). Consumption of this form of ethanol can be fatal over a short time period. Generally absolute or pure ethanol is used as a solvent for lab and industrial settings where water will disrupt a desired reaction. Pure ethanol is classed as 200 proof in the USA and Canada, equivalent to 175 degrees proof in the UK system.",CHEMBL545,,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][N],O=C2NC(=O)C1(CCCC1)C(=O)N2,Cyclopentyl-5-spirobarbituric acid,-0.966,1,182.179,2,2,0,75.27,-2.349,HYPRUQJUBWRVEM-UHFFFAOYSA-N,,,CHEMBL1880086,,
+[C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Ring1][P],c1c(NC(=O)OC(C)C(=O)NCC)cccc1,Carbetamide,-2.29,1,236.271,2,1,4,67.42999999999999,-1.83,AMRQXHFXNZFDCH-UHFFFAOYSA-N,443067.0,"This molecule is a carbamate ester obtained by the formal condensation of phenylcarbamic acid with the hydroxy group of N-ethyl-2-hydroxypropanamide. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a carbamate ester and a monocarboxylic acid amide. It is functionally related to a phenylcarbamic acid.",CHEMBL3185037,,
+CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C ,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C ,phenothrin,-6.763,1,350.4580000000001,0,3,6,35.53,-5.24,SBNFWQZLDJGRLK-UHFFFAOYSA-N,4767.0,This molecule is a pale yellow to yellow-brown liquid. Non corrosive. Used as an insecticide.,CHEMBL1322884,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2],CN(C)C(=O)NC1CCCCCCC1,Cycluron,-2.629,1,198.30999999999992,1,1,1,32.34,-2.218,DQZCVNGCTZLGAQ-UHFFFAOYSA-N,16554.0,This molecule is a member of ureas.,CHEMBL1879112,,
+[Cl][C][Branch2][Ring1][=C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl][C][Ring1][Branch2][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Ring2][Ring1][Ring1][Ring1][#C][Cl],ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl,Mirex,-6.155,1,545.5460000000002,0,6,0,0.0,-6.8,GVYLCNUFSHDAAW-UHFFFAOYSA-N,16945.0,"These molecules are two separate, but chemically similar, manufactured insecticides that do not occur naturally in the environment. Mirex is a white crystalline solid, and chlordecone is a tan-white crystalline solid. Both chemicals are odorless. These molecules have not been manufactured or used in the United States since 1978. Mirex was used to control fire ants, and as a flame retardant in plastics, rubber, paint, paper, and electrical goods from 1959 to 1972. Chlordecone was used as an insecticide on tobacco, ornamental shrubs, bananas, and citrus trees, and in ant and roach traps. Mirex was sold as a flame retardant under the trade name Dechlorane, and chlordecone was also known as Kepone. Use of trade names is for identification only and does not imply endorsement by the Agency for Toxic Substances and Disease Registry, the Public Health Service, or the U.S. Department of Health and Human Services.",CHEMBL442231,,
+[C][C][C][C][C][C][C][C][Br],CCCCCCCCBr,1-Bromooctane,-3.721,1,193.128,0,0,6,0.0,-5.06,VMKOFRJSULQZRM-UHFFFAOYSA-N,,,CHEMBL156047,,
+[C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,Benomyl,-2.902,1,290.323,2,2,4,85.25,-4.883,RIOXQFHNBCKOKP-UHFFFAOYSA-N,28780.0,"This molecule appears as colorless to white crystals or off-white powder. Faint acrid odor. (NTP, 1992), This molecule is a member of the class of benzimidazoles that is the methyl ester of [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamic acid. A foliar fungicide used to control a wide range of Ascomycetes and Fungi Imperfecti in a wide range of crops. It has a role as an anthelminthic drug, a tubulin modulator, a microtubule-destabilising agent, an acaricide and an antifungal agrochemical. It is a member of benzimidazoles, a carbamate ester, an aromatic amide, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide., This molecule is a fungicide introduced in 1968 by DuPont. It is a systemic benzimidazole fungicide that is selectively toxic to microorganisms and invertebrates, especially earthworms. Benomyl binds to microtubules, interfering with cell functions, such as meiosis and intracellular transportation. The selective toxicity of benomyl as a fungicide is possibly due to its heightened effect on fungal rather than mammalian microtubules. Due to the development and worldwide prevalence of resistance of parasitic fungi to benomyl, it and similar pesticide compounds became largely ineffective.",CHEMBL327919,,
+CN(C)c2c(C)n(C)n(c1ccccc1)c2=O ,CN(C)c2c(C)n(C)n(c1ccccc1)c2=O ,aminopyrine,-2.129,1,231.299,0,2,2,30.17,-0.364,RMMXTBMQSGEXHJ-UHFFFAOYSA-N,6009.0,"Small colorless crystals or white crystalline powder. Aqueous solution slightly alkaline to litmus. pH (5% water solution) 7.5-9. Odorless. Slightly bitter taste. (NTP, 1992)",CHEMBL288470,,
+[C][C][C][Branch1][C][O][C][C],CCC(O)CC,3-Pentanol,-0.97,1,88.15,1,0,2,20.23,-0.24,AQIXEPGDORPWBJ-UHFFFAOYSA-N,11428.0,"This molecule is a secondary alcohol that is pentane substituted at position 3 by a hydroxy group. It has a role as a pheromone and a biomarker. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane., This molecule is a natural product found in Cichorium endivia, Zingiber mioga, and other organisms with data available.",CHEMBL47100,,
+Cc1ccc(cc1)N(=O)=O,Cc1ccc(cc1)N(=O)=O,p-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.49,ZPTVNYMJQHSSEA-UHFFFAOYSA-N,7473.0,"This molecule appears as a yellow liquid with a weak aromatic odor. Toxic. Insoluble in water. Combustible but may take some effort to ignite. Produces toxic oxides of nitrogen when burned. In a spill, immediate steps should be taken to limit its spread to the environment. Can easily penetrate the soil and contaminate groundwater or nearby streams. Used to make other chemicals.",CHEMBL155320,,92763.0
+[C][C][Branch1][C][C][C][C][C][O],CC(C)CCCO,4-Methylpentanol,-1.381,1,102.177,1,0,3,20.23,-1.14,PCWGTDULNUVNBN-UHFFFAOYSA-N,12296.0,"This molecule is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis vinifera, Zanthoxylum schinifolium, and other organisms with data available.",CHEMBL2260955,,
+[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][O][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][Branch1][C][O][C][#C],CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C,Norethisterone,-2.669,1,314.42500000000007,2,4,0,57.53,-4.57,GYRPICHNIDQFOD-UHFFFAOYSA-N,,,,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(O)C3CCC21C,
+CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 ,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 ,bromopropylate,-5.832999999999999,1,428.12000000000006,1,2,4,46.53,-4.93,FOANIXZHAMJWOI-UHFFFAOYSA-N,,,CHEMBL1867780,,
+[N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl],Nc2cnn(c1ccccc1)c(=O)c2Cl,Pyrazon,-2.603,1,221.647,1,2,1,60.91,-2.878,WYKYKTKDBLFHCY-UHFFFAOYSA-N,15546.0,"This molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a phenyl group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, an organochlorine compound, a primary amino compound and a member of benzenes.",CHEMBL1525705,,
+[C][C][C][Branch1][C][C][Branch1][C][C][O],CCC(C)(C)O,2-Methylbutan-2-ol,-0.954,1,88.14999999999998,1,0,1,20.23,0.15,MSXVEPNJUHWQHW-UHFFFAOYSA-N,6405.0,"This molecule appears as a clear, colorless liquid with an odor of camphor. Slightly soluble in water., This molecule is a tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has a role as a protic solvent. It is a tertiary alcohol and an aliphatic alcohol., This molecule is a natural product found in Carica papaya, Manilkara zapota, and other organisms with data available.",CHEMBL44658,,
+[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Cc1ccc(O)cc1,p-Cresol,-2.313,1,108.14,1,1,0,20.23,-0.73,IWDCLRJOBJJRNH-UHFFFAOYSA-N,2879.0,"This molecule is a colorless solid with a tar like odor. Sinks and mixes slowly with water. (USCG, 1999), This molecule is a cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. It has a role as a uremic toxin, a human metabolite and an Escherichia coli metabolite., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Podocarpus fasciculus, Artemisia macrocephala, and other organisms with data available., This molecule is a phenol. It is a partially lipophilic moiety which strongly binds to plasma protein (close to 100%) under normal conditions. p-Cresol is metabolized through conjugation, mainly sulphation and glucuronization, but removal of the unconjugated p-cresol is, at least in part, via the urine. Therefore it is not surprising that this compound, together with several other phenoles, is retained when the kidneys fail. P-Cresol is an end-product of protein breakdown, and an increase of the nutritional protein load in healthy individuals results in enhanced generation and urinary excretion. The serum p-cresol concentration in uremic patients can be decreased by changing to a low-protein diet. p-Cresol is one of the metabolites of the amino acid tyrosine, and to a certain extent also of phenylalanine, which are converted to 4-hydroxyphenylacetic acid by intestinal bacteria, before being decarboxylated to p-cresol (putrefaction). The main contributing bacteria are aerobes (mainly enterobacteria), but to a certain extent also anaerobes play a role (mainly Clostridium perfringens). In uremia, modifications in the intestinal flora result in the specific overgrowth of bacteria that are specific p-cresol producers. The administration of antibiotics reduces urinary excretion of p-cresol, as a result of the liquidation of the producing bacteria. Environmental factors might also contribute. The liver cytochrome P450 metabolizes toluene to benzyl alcohol, but also to o-cresol and p-cresol. Toluene is not only used industrially, but it is also the most widely abusively inhaled solvent. Furthermore, p-cresol is a metabolite of menthofuran, one of the metabolites of R-(+)-pulegone, which is found in extracts from the plants Mentha pulegium and Hedeoma pulegioides, commonly known as pennyroyal oil and pennyroyal tea. These extracts are popular as unconventional herbal therapeutic agents and are applied as abortiva, diaphoretics, emmenagogues, and psychedelic drugs. Pennyroyal oil is extensively used for its pleasant mint-like smell in the flavoring industry. The toxicity of pennyroyal oil and menthofuran is well known. Another compound used in traditional medicine, especially in Japan, which is a precursor of p-cresol is wood tar creosote. p-Cresol has been reported to affect several biochemical, biological and physiological functions: (i) it diminishes the oxygen uptake of rat cerebral cortex slices; (ii) it increases the free active drug concentration of warfarin and diazepam; (iii) it has been related to growth retardation in the weanling pig; (iv) it alters cell membrane permeability, at least in bacteria; (v) it induces LDH leakage from rat liver slices; (vi) it induces susceptibility to auditive epileptic crises; and (vii) it blocks cell K+ channels. (A7723). p-Cresol is a uremic toxin that is at least partially removed by peritoneal dialysis in haemodialysis patients, and has been involved in the progression of renal failure. (MID: 11169029). At concentrations encountered during uremia, p-cresol inhibits phagocyte function and decreases leukocyte adhesion to cytokine-stimulated endothelial cells. (A3274).",CHEMBL16645,,
+[C][C][O][C][=O],CCOC=O,Ethyl formate,-0.402,1,74.07900000000001,0,0,2,26.3,0.15,WBJINCZRORDGAQ-UHFFFAOYSA-N,8025.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Flash point -4 °F. Less dense than water. Vapors heavier than air., This molecule is a formate ester resulting from the formal condensation of formic acid with ethanol. It has a role as a fumigant and a plant metabolite. It is a formate ester and an ethyl ester., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Coffea arabica, Zingiber mioga, and other organisms with data available.",CHEMBL44215,,
+[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)c1ccccc1,"N,N-Dimethylaniline",-2.542,1,121.18299999999996,0,1,1,3.24,-1.92,JLTDJTHDQAWBAV-UHFFFAOYSA-N,949.0,"This molecule appears as a yellow to brown colored oily liquid with a fishlike odor. Less dense than water and insoluble in water. Flash point 150 °F. Toxic by ingestion, inhalation, and skin absorption. Used to make dyes and as a solvent., These molecules is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline., This molecule is used as an intermediate in the manufacture of dyes and other substances. Acute (short-term) inhalation exposure to N,N-dimethylaniline has resulted in effects on the central nervous system (CNS) and circulatory system, with headache, cyanosis, and dizziness in humans. Effects on the blood have been reported in exposed workers. Chronic (long-term) inhalation exposure of animals resulted in effects on the CNS, blood, and liver. No information is available on the reproductive, developmental, or carcinogenic effects of N,N-dimethylaniline in humans. In a National Toxicology Program (NTP) study of rats and mice exposed via gavage, increased incidences of tumors of the spleen and forestomach were observed. EPA has not classified N,N-dimethylaniline for potential carcinogenicity.",CHEMBL371654,,
+[C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2],C1CCC2CCCCC2C1,Decalin,-3.715,2,138.254,0,2,0,0.0,-5.19,NNBZCPXTIHJBJL-UHFFFAOYSA-N,7044.0,This molecule appears as a clear colorless liquid with an aromatic odor. Flash point 134 °F. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL1491920,,
+[C][C][C][C][S],CCCCS,Butanethiol ,-1.676,1,90.191,1,0,2,0.0,-2.18,WQAQPCDUOCURKW-UHFFFAOYSA-N,8012.0,"This molecule appears as a clear, colorless liquid with a strong skunk-like odor. Flash point in range -18 to 43 °F. Less dense than water and slightly soluble in water. Vapors heavier than air.",CHEMBL3188256,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][=C],c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,Benzo(e)pyrene,-6.007000000000001,2,252.316,0,5,0,0.0,-7.8,TXVHTIQJNYSSKO-UHFFFAOYSA-N,9128.0,"This molecule appears as colorless crystals or white crystalline solid. (NTP, 1992)",CHEMBL1371125,,253631.0
+[Cl][C][=Branch1][=Branch1][=C][Branch1][C][Cl][Cl][Cl],ClC(=C(Cl)Cl)Cl,Tetrachloroethylene,-3.063,1,165.834,0,0,0,0.0,-2.54,CYTYCFOTNPOANT-UHFFFAOYSA-N,31373.0,This molecule is a manufactured chemical that is widely used for dry cleaning of fabrics and for metal-degreasing. It is also used to make other chemicals and is used in some consumer products.,CHEMBL114062,,
+[C][C][C][=Branch1][C][=O][C][C],CCC(=O)CC,3-Pentanone,-0.912,1,86.134,0,0,2,17.07,-0.28,FDPIMTJIUBPUKL-UHFFFAOYSA-N,7288.0,"This molecule appears as a clear colorless liquid with an acetone-like odor. Flash point 55 °F. Less dense than water. Vapors heavier than air., This molecule is a pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite., This molecule is a natural product found in Cichorium endivia, Zingiber mioga, and other organisms with data available.",CHEMBL45315,,22413.0
+[C][=C][C][#N],C=CC#N,Acrylonitrile,-0.354,1,53.06399999999999,0,0,0,23.79,0.15,NLHHRLWOUZZQLW-UHFFFAOYSA-N,7855.0,"This molecule is a colorless, liquid, man-made chemical with a sharp, onion- or garlic-like odor. It can be dissolved in water and evaporates quickly. This molecule is used to make other chemicals such as plastics, synthetic rubber, and acrylic fibers. A mixture of acrylonitrile and carbon tetrachloride was used as a pesticide in the past; however, all pesticide uses have stopped.",CHEMBL445612,,
+[C][C][C][C][C][C][C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,Flumethasone,-3.539,1,410.4570000000002,3,4,2,94.83,-5.613,WXURHACBFYSXBI-UHFFFAOYSA-N,,,CHEMBL2007346,,
+[C][C][C][C][C][=Branch1][C][=O][C],CCCCC(=O)C,2-Hexanone,-1.2,1,100.161,0,0,3,17.07,-0.8,QQZOPKMRPOGIEB-UHFFFAOYSA-N,11583.0,"This molecule is also known as methyl n-butyl ketone, MBK, or propyl acetone. It is a clear, colorless liquid with a sharp odor. It dissolves very easily in water, and can evaporate easily into the air as a vapor. It was used in the past in paint and paint thinner, to make other chemical substances, and to dissolve oils and waxes. It is no longer made or used in the United States because it has harmful health effects. It is formed as a waste product resulting from industrial activities such as making wood pulp and producing gas from coal, and in oil shale operations., This molecule appears as a clear colorless liquid. Flash point 95 °F. Less dense than water. Vapors heavier than air., This molecule is a ketone., This molecule is a natural product found in Origanum minutiflorum, Syzygium aromaticum, and other organisms with data available., This molecule is a volatile organic compound. This molecule is occasionally found as a volatile component of normal human biofluids. This molecule is an hexacarbon solvent; the neurotoxicity of hexacarbon solvents has become apparent and an extensive literature has already developed as a result of the clinical and epidemiological implications of the human disease. The main neurological disorders associated with chronic volatile substance are peripheral neuropathy, cerebellar disease, chronic encephalopathy and dementia. Apart from peripheral neuropathy, the clinical features are non-specific, evidence for solvent-related toxicity is in most cases circumstantial and there is no clear dose/response relationship. (A7698, A7699, A7700).",CHEMBL195861,,
+[C][C][N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=N],CCNc1nc(NC(C)(C)C)nc(OC)n1,Terbumeton,-3.505,1,225.296,2,1,4,71.96000000000001,-3.239,BCQMBFHBDZVHKU-UHFFFAOYSA-N,36584.0,"This molecule is a diamino-1,3,5-triazine that is N-tert-butyl-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine.",CHEMBL3560827,,
+[C][C][C][C][C][Branch1][C][C][C][C],CCCCC(C)CC,3-Methylheptane,-3.3080000000000003,1,114.232,0,0,4,0.0,-5.16,LAIUFBWHERIJIH-UHFFFAOYSA-N,11519.0,"This molecule is an alkane., This molecule is a natural product found in Plakortis angulospiculatus with data available., This molecule is found in herbs and spices. This molecule is a constituent of Cicer arietinum (chickpea), Jasminum sambac (Arabian jasmine) and other plant species This molecule is a branched alkane isomeric to octane. Its structural formula is CH3CH2CH(CH3)CH2CH2CH2CH3. It has one stereocenter. This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",,CCCCC(C)CC,
+[Br][C][C][Br],BrCCBr,"1,2-Dibromoethane",-2.102,1,187.862,0,0,1,0.0,-1.68,PAAZPARNPHGIKF-UHFFFAOYSA-N,7839.0,"This molecule is a manufactured chemical. It also occurs naturally in small amounts in the ocean where it is formed, probably by algae and kelp. It is a colorless liquid with a mild, sweet odor. Other names for 1,2-dibromoethane are ethylene dibromide, EDB, and glycol bromide. Trade names include Bromofume and Dowfume. This molecule has been used as a pesticide in soil, and on citrus, vegetable, and grain crops. Most of these uses have been stopped by the Environmental Protection Agency (EPA) since 1984. Another major use was as an additive in leaded gasoline; however, since leaded gasoline is now banned, it is no longer used for this purpose. Uses today include treatment of logs for termites and beetles, control of moths in beehives, and as a preparation for dyes and waxes.",CHEMBL452370,,180917.0
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CNC(=O)Oc1ccccc1C(C)C,Isoprocarb,-2.734,1,193.246,1,1,2,38.33,-2.863,QBSJMKIUCUGGNG-UHFFFAOYSA-N,17517.0,"This molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It is functionally related to a methylcarbamic acid and a 2-isopropylphenol.",CHEMBL2251586,,
+O=C1NCCN1c2ncc(s2)N(=O)=O,O=C1NCCN1c2ncc(s2)N(=O)=O,Niridazole,-1.948,1,214.206,1,2,2,88.37,-3.22,RDXLYGJSWZYTFJ-UHFFFAOYSA-N,6093.0,"This molecule is a C-nitro compound and a member of 1,3-thiazoles.",CHEMBL152632,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][P][Ring1][#Branch2],C1c2ccccc2c3ccc4ccccc4c13,Benzo(a)fluorene,-5.189,2,216.283,0,4,0,0.0,-6.68,HKMTVMBEALTRRR-UHFFFAOYSA-N,9195.0,This molecule is a carbotetracyclic compound.,CHEMBL1797296,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],COc1ccccc1Cl,2-Chloroanisole,-2.912,1,142.58499999999998,0,1,1,9.23,-2.46,QGRPVMLBTFGQDQ-UHFFFAOYSA-N,,,,COc1ccccc1Cl,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Cl],COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,Bromophos,-5.604,1,366.0,0,1,4,27.69,-6.09,NYQDCVLCJXRDSK-UHFFFAOYSA-N,16422.0,This molecule is an organic thiophosphate.,CHEMBL2104572,,
+[Cl][C][Branch1][C][Cl][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,Quinonamid,-3.988,1,332.57000000000005,1,2,3,63.24,-5.03,DHTZKRIZYPAKLO-UHFFFAOYSA-N,,,,O=C(CC(Cl)Cl)NC1=C(Cl)C(=O)c2ccccc2C1=O,
+ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 ,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 ,"P,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2,AHJKRLASYNVKDZ-UHFFFAOYSA-N,6294.0,"This molecule appears as a colorless crystalline solid. Insoluble in water and sinks in water. Toxic by inhalation, skin absorption or ingestion. Used as a pesticide.",CHEMBL196590,,118651.0
+[C][O][C][=Branch1][C][=O][C][=C],COC(=O)C=C,Methyl acrylate,-0.878,1,86.09,0,0,1,26.3,-0.22,BAPJBEWLBFYGME-UHFFFAOYSA-N,7294.0,"This molecule is a colorless volatile liquid with an acrid odor. Flash point 27 °F. Vapors may irritate the eyes and respiratory system. Highly toxic by inhalation, ingestion and skin absorption. Less dense than water (0.957 gm / cm3) and slightly soluble in water, hence floats on water. Vapors heavier than air.",CHEMBL9019,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2,Chloroxuron,-4.477,1,290.75,1,2,3,41.57000000000001,-4.89,IVUXTESCPZUGJC-UHFFFAOYSA-N,16115.0,"This molecule appears as odorless colorless powder or white crystals. Used as a selective pre- and early post-emergence herbicide in soybeans, strawberries, various vegetable crops and ornamentals. Root- and foliage-absorbed herbicide selective in leek, celery, onion, carrot and strawberry. (EPA, 1998)",CHEMBL1568699,,
+[N][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],N(=Nc1ccccc1)c2ccccc2,Azobenzene,-4.034,2,182.226,0,2,2,24.72,-4.45,DMLAVOWQYNRWNQ-UHFFFAOYSA-N,2272.0,"This molecule appears as orange-red crystals or dark brown chunky solid. (NTP, 1992)",CHEMBL3184266,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CC(C)c1ccc(C)cc1,4-Isopropyltoluene,-3.617,1,134.22199999999998,0,1,1,0.0,-3.77,HFPZCAJZSCWRBC-UHFFFAOYSA-N,7463.0,"This molecule is a colorless liquid with a mild pleasant odor. Floats on water. (USCG, 1999)",CHEMBL442915,,
+[O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],Oc1c(Cl)cccc1Cl,"2,6-Dichlorophenol",-3.012,1,163.003,1,1,0,20.23,-1.79,HOLHYSJJBXSLMV-UHFFFAOYSA-N,6899.0,"This molecule is a white crystalline solid with a strong odor. Odor threshold concentration: 0.003 mg/L at 86 °F; 200 micrograms/liter at 68-72 °F. Taste threshold concentration: 0.0002 mg/L. (NTP, 1992)",CHEMBL282597,,
+OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,Sucrose,0.31,1,342.297,8,2,5,189.53,0.79,CZMRCDWAGMRECN-UHFFFAOYSA-N,1115.0,"This molecule is a natural product found in Pteris, Angelica sinensis, and other organisms with data available.",,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,
+[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OC1C(O)C(O)C(O)C(O)C1O,d-inositol,-0.887,1,180.156,6,1,0,121.38,0.35,CDAISMWEOUEBRE-UHFFFAOYSA-N,892.0,"This molecule is an inositol having myo- configuration. It has a role as a member of compatible osmolytes, a nutrient, an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.",,OC1C(O)C(O)C(O)C(O)C1O,
+[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=Ring1][#Branch2][C][Ring1][S][=O],Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,Dyphylline,-0.847,1,254.24599999999995,2,2,3,102.28,-0.17,KSCFJBIXMNOVSH-UHFFFAOYSA-N,3182.0,"This molecule is an oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. It has a role as a bronchodilator agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a muscle relaxant. It is an oxopurine and a member of propane-1,2-diols., This molecule is a theophylline derivative with broncho- and vasodilator properties. It is typically used in the management of asthma, cardiac dyspnea, and bronchitis., This molecule is a xanthine derivative. Dyphilline exerts bronchodilator effects and to a lesser extent vasodilator and diuretic properties. Dyphilline probably acts as a competitive inhibitor of phosphodiesterase which leads to an increase in intracellular cAMP. This results in relaxation of bronchial smooth muscle and other smooth muscles. This molecule may also antagonize adenosine receptors. This molecule is used in the treatment of acute bronchial asthma, chronic bronchitis and emphysema., This molecule is a natural product found in Haplophyllum patavinum and Haplophyllum tuberculatum with data available.",CHEMBL1752,,
+OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,Chloramphenicol,-2.613,1,323.13200000000006,3,1,6,112.70000000000002,-2.111,WIIZWVCIJKGZOK-UHFFFAOYSA-N,298.0,This molecule is a C-nitro compound.,CHEMBL414400,,
+[C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][C],CCC(O)(CC)CC,3-Ethyl-3-pentanol,-1.663,1,116.204,1,0,3,20.23,-0.85,XKIRHOWVQWCYBT-UHFFFAOYSA-N,11702.0,"CID is 11702,compound_name is 3-Ethyl-3-pentanol,cid_paras is 11702,Molecular_Weight is 116.2,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 116.12011513,Monoisotopic_Mass is 116.12011513,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 47.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Clearlightyellowliquid;[Sigma-AldrichMSDS]",,CCC(O)(CC)CC,
+[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][S][C][Ring1][Ring1][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,Epitostanol,-4.545,1,306.51500000000004,1,5,0,20.23,-5.41,OBMLHUPNRURLOK-UHFFFAOYSA-N,3243.0,This molecule is a steroid. It derives from a hydride of an estrane.,,CC12CCC3C(CCC4CC5SC5CC43C)C1CCC2O,
+[Br][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],Brc1ccccc1Br,"1,2-Dibromobenzene",-4.172,1,235.906,0,1,0,0.0,-3.5,WQONPSCCEXUXTQ-UHFFFAOYSA-N,11414.0,This molecule is a dibromobenzene.,CHEMBL1797135,,
+[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],Oc1c(Cl)cc(Cl)cc1Cl,"2,4,6-Trichlorophenol",-3.648,1,197.448,1,1,0,20.23,-2.34,LINPIYWFGCPVIE-UHFFFAOYSA-N,6914.0,"This molecule appears as yellow to pinkish-orange needles or orange fluffy solid. Strong phenolic odor. (NTP, 1992)",CHEMBL309917,,
+CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,oryzalin,-3.784,1,346.3650000000001,1,1,8,149.67999999999998,-5.16,UNAHYJYOSSSJHH-UHFFFAOYSA-N,29393.0,This molecule appears as yellow-orange crystals. Non corrosive. Used as an herbicide.,CHEMBL295960,,27108.0
+C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,RTI 20,-3.663,1,255.292,0,3,2,20.31,-4.799,SYGHQFHDDIIPNX-UHFFFAOYSA-N,,,,O=C1c2ccccc2Cc2ccccc2N1CCF,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C],CC(C)C(=O)C(C)C,"2,4-Dimethyl-3-pentanone",-1.7519999999999998,1,114.18799999999996,0,0,2,17.07,-1.3,HXVNBWAKAOHACI-UHFFFAOYSA-N,11271.0,This molecule is a pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively. It has a role as a metabolite. It is functionally related to a pentan-3-one.,CHEMBL3560924,,
+[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][=Branch1][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,5-(3-Methyl-2-butenyl)-5-isoPrbarbital,-2.465,1,238.287,2,1,3,75.27000000000001,-2.593,ZCDHRBAYNFWZBH-UHFFFAOYSA-N,,,CHEMBL468463,,
+[C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][O][C][Ring1][N][C][=C][Ring1][P][O][C],c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),gentisin,-1.2919999999999998,1,262.261,2,3,1,75.99000000000001,-2.943,DOIBQIDXMYSSJY-UHFFFAOYSA-N,,,,COC1=CC2OC3C=CC(O)=CC3C(=O)C2C(O)=C1,
+[C][N][C][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=N][=Ring1][#Branch2],Cn1cnc2n(C)c(=O)n(C)c(=O)c12,Caffeine,-1.4980000000000002,1,194.194,0,2,0,61.82,-0.8759999999999999,RYYVLZVUVIJVGH-UHFFFAOYSA-N,2519.0,"This molecule appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)",CHEMBL113,,
+[C][C][=Branch1][C][=O][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][Branch1][#C][C][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][Ring1][#C],CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45,Spironolactone,-3.842,1,416.58300000000025,0,5,1,60.44,-4.173,LXMSZDCAJNLERA-UHFFFAOYSA-N,5267.0,This molecule is a steroid lactone.,CHEMBL1562223,,302382.0
+[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C],Cc1ccc(O)cc1C,"3,4-Dimethylphenol",-2.6210000000000004,1,122.167,1,1,0,20.23,-1.38,YCOXTKKNXUZSKD-UHFFFAOYSA-N,7249.0,"This molecule appears as colorless to light tan crystalline powder or solid. Odor threshold 1.2 mg/L. Taste threshold 0.05 mg/L. (NTP, 1992), This molecule is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. It derives from a hydride of an o-xylene., This molecule is found in coffee and coffee products. This molecule is present in coffee. This molecule is a flavouring ingredient. This molecule belongs to the family of Meta Cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and an hydroxyl group at ring positions 1 and 3, respectively.",CHEMBL192008,,
+[O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O(c1ccccc1)c2ccccc2,Diphenyl ether ,-4.254,2,170.211,0,2,2,9.23,-3.96,USIUVYZYUHIAEV-UHFFFAOYSA-N,7583.0,"This molecule appears as colorless liquid with a mild pleasant odor. May float or sink in water. Freezing point is 81 °F. (USCG, 1999)",CHEMBL38934,,18723.0
+Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl ,Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl ,"2,2',4,4',5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-8.56,MVWHGTYKUMDIHL-UHFFFAOYSA-N,37034.0,This molecule is a hexachlorobiphenyl.,CHEMBL14377,,4948.0
+NC(=O)c1cccnc1 ,NC(=O)c1cccnc1 ,nicotinamide,-0.964,1,122.12699999999997,1,1,1,55.98,0.61,DFPAKSUCGFBDDF-UHFFFAOYSA-N,936.0,"This molecule is a white powder. (NTP, 1992), This molecule is a pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a human urinary metabolite and a geroprotector. It is a vitamin B3, a pyridinecarboxamide and a pyridine alkaloid. It is functionally related to a nicotinic acid., An important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake., This molecule is the active form of vitamin B3 and a component of the coenzyme nicotinamide adenine dinucleotide (NAD). This molecule acts as a chemo- and radio-sensitizing agent by enhancing tumor blood flow, thereby reducing tumor hypoxia.  This agent also inhibits poly(ADP-ribose) polymerases, enzymes involved in the rejoining of DNA strand breaks induced by radiation or chemotherapy., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Mus musculus, Euonymus grandiflorus, and other organisms with data available., This molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. Niacinamide or vitamin B3 is an important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake. Niacinamide is used to increase the effect of radiation therapy on tumor cells. Niacin (nicotinic acid) and niacinamide, while both labeled as vitamin B3 also have different applications. Niacinamide is useful in arthritis and early-onset type I diabetes while niacin is an effective reducer of high cholesterol levels.",CHEMBL1140,,
+[S][C][=C][C][=C][C][=C][Ring1][=Branch1],Sc1ccccc1,Thiophenol ,-2.758,1,110.18099999999995,1,1,0,0.0,-2.12,RMVRSNDYEFQCLF-UHFFFAOYSA-N,7969.0,"This molecule appears as a clear liquid with a repulsive odor. Boiling point 168.3 °C. Insoluble in water and denser than water. Very toxic by ingestion, skin absorption, and by inhalation. Used as a chemical intermediate and in mosquito control.",CHEMBL119405,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],CNC(=O)Oc1cc(C)cc(C)c1,XMC,-2.688,1,179.219,1,1,1,38.33,-2.5810000000000004,CVQODEWAPZVVBU-UHFFFAOYSA-N,17563.0,"This molecule is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is functionally related to a methylcarbamic acid and a 3,5-xylenol.",CHEMBL2271132,,
+[Cl][C][C][C][C][Branch1][Branch1][C][Ring1][Branch1][Cl][C][Branch1][C][Cl][C][=Branch2][Ring1][C][=C][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][C][Ring1][Branch2][Branch1][C][Cl][Cl][Cl],ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,Chlordane,-6.039,1,409.7819999999999,0,3,0,0.0,-6.86,BIWJNBZANLAXMG-UHFFFAOYSA-N,5993.0,"This molecule is a manufactured chemical that was used as a pesticide in the United States from 1948 to 1988. Technical chlordane is not a single chemical, but is actually a mixture of pure chlordane mixed with many related chemicals. It doesn't occur naturally in the environment. It is a thick liquid whose color ranges from colorless to amber. This molecule has a mild, irritating smell. Some of its trade names are Octachlor and Velsicol 1068. Until 1983, chlordane was used as a pesticide on crops like corn and citrus and on home lawns and gardens. Because of concern about damage to the environment and harm to human health, the Environmental Protection Agency (EPA) banned all uses of chlordane in 1983 except to control termites. In 1988, EPA banned all uses.",CHEMBL196537,,118724.0
+[C][S][S][C],CSSC,Dimethyldisulfide,-1.524,1,94.204,0,0,1,0.0,-1.44,WQOXQRCZOLPYPM-UHFFFAOYSA-N,12232.0,This molecule appears as a colorless oily liquid with a garlic-like odor. Denser than water and slightly soluble in water. Vapors heavier than air. May irritate skin and eyes. Used to make other chemicals.,CHEMBL1347061,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)c1ccccc1,Benzamide,-1.501,1,121.13899999999995,1,1,1,43.09,-0.96,KXDAEFPNCMNJSK-UHFFFAOYSA-N,2331.0,"This molecule is a white powder. (NTP, 1992), This molecule is an aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides., This molecule is a natural product found in Sarcomelicope argyrophylla, Houttuynia cordata, and other organisms with data available.",CHEMBL267373,,545.0
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],Clc1ccccc1Br,o-Chlorobromobenzene,-3.84,1,191.455,0,1,0,0.0,-3.19,QBELEDRHMPMKHP-UHFFFAOYSA-N,,,,Clc1ccccc1Br,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][Branch2][Ring1][C][C][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,Monotropitoside,-1.493,1,446.405,6,3,6,184.6,-0.742,VHUNCYDAXJGCLO-UHFFFAOYSA-N,,,,COC(=O)c1ccccc1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][C][C][C][Branch1][C][O][C][C],CCCCC(O)CC,3-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.47,RZKSECIXORKHQS-UHFFFAOYSA-N,11520.0,"This molecule is a secondary alcohol., This molecule is a natural product found in Coffea arabica, Aspalathus linearis, and other organisms with data available.",CHEMBL452729,,
+CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,RTI 15,-3.891,1,268.32,1,3,1,58.120000000000005,-4.553999999999999,UDDMNBYVRLYNKY-UHFFFAOYSA-N,,,CHEMBL342103,,
+[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],Oc1cc(Cl)cc(Cl)c1,"3,5-Dichlorophenol",-3.428,1,163.003,1,1,0,20.23,-1.34,VPOMSPZBQMDLTM-UHFFFAOYSA-N,11571.0,"Prisms (from petroleum ether) or pink crystals. (NTP, 1992)",CHEMBL314566,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],Cc1cccc2c1ccc3ccccc32,1-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.85,DOWJXOHBNXRUOD-UHFFFAOYSA-N,13257.0,"This molecule is a white crystalline powder. (NTP, 1992)",CHEMBL3561957,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O],CCCCC(CC)CO,2-Ethyl-1-hexanol,-2.089,1,130.231,1,0,5,20.23,-2.11,YIWUKEYIRIRTPP-UHFFFAOYSA-N,7720.0,"This molecule appears as a dark brown liquid with an aromatic odor. Insoluble in water and less dense than water. Flash point between 140 - 175 °F. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption., This molecule is a primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2. It has a role as a volatile oil component and a plant metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Lonicera japonica, and other organisms with data available.",CHEMBL31637,,
+[C][C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][S][C][C][=Branch1][Ring1][=C][Cl][Cl],CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,Diallate,-3.827,1,270.225,0,0,4,20.31,-4.2860000000000005,SPANOECCGNXGNR-UHFFFAOYSA-N,28700.0,Used as an herbicide.,CHEMBL3185536,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccccc1,Toluene ,-2.713,1,92.141,0,1,0,0.0,-2.21,YXFVVABEGXRONW-UHFFFAOYSA-N,1140.0,"This molecule is a clear, colorless liquid with a distinctive smell. This molecule occurs naturally in crude oil and in the tolu tree. It is also produced in the process of making gasoline and other fuels from crude oil and making coke from coal. This molecule is used in making paints, paint thinners, fingernail polish, lacquers, adhesives, and rubber and in some printing and leather tanning processes., This molecule appears as a clear colorless liquid with a characteristic aromatic odor. Flash point 40 °F. Less dense than water (7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. May be toxic by inhalation, ingestion or skin contact. Used in aviation and automotive fuels, as a solvent, and to make other chemicals., This molecule is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes., This molecule is a colorless, liquid that is immiscible in water. It is a mono-substituted benzene derivative used in veterinary medicine as a treatment for various parasites in dogs and cats., This molecule is added to gasoline, used to produce benzene, and used as a solvent. Exposure to toluene may occur from breathing ambient or indoor air affected by such sources. The central nervous system (CNS) is the primary target organ for toluene toxicity in both humans and animals for acute (short-term) and chronic (long-term) exposures. CNS dysfunction and narcosis have been frequently observed in humans acutely exposed to elevated airborne levels of toluene; symptoms include fatigue, sleepiness, headaches, and nausea. CNS depression has been reported to occur in chronic abusers exposed to high levels of toluene. Chronic inhalation exposure of humans to toluene also causes irritation of the upper respiratory tract and eyes, sore throat, dizziness, and headache. Human studies have reported developmental effects, such as CNS dysfunction, attention deficits, and minor craniofacial and limb anomalies, in the children of pregnant women exposed to high levels of toluene or mixed solvents by inhalation. EPA has concluded that that there is inadequate information to assess the carcinogenic potential of toluene., This molecule is an aromatic hydrocarbon composed of a benzene ring linked to one methyl group. This molecule is used a solvent or as a chemical intermediate in various industrial applications. Rapid inhalation of high concentrations of toluene can cause severe neurological complications., This molecule is a natural product found in Vitis rotundifolia, Psidium guajava, and other organisms with data available., This molecule is found in allspice. This molecule is isolated from distilled tolu balsam (Myroxylon balsamum). Minor constituent of lime oil (Citrus aurantifolia).This molecule, formerly known as toluol, is a clear, water-insoluble liquid with the typical smell of paint thinners. It is an aromatic hydrocarbon that is widely used as an industrial feedstock and as a solvent. (Wikipedia). This molecule has been shown to exhibit beta-oxidant, depressant, hepatoprotective, anesthetic and neurotransmitter functions (A7693, A7694, A7695, A7696, A7697).",CHEMBL9113,,
+[Cl][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],Clc1cccc(n1)C(Cl)(Cl)Cl,Nitrapyrin,-3.833,1,230.909,0,1,0,12.89,-3.76,DCUJJWWUNKIJPH-UHFFFAOYSA-N,16004.0,"This molecule appears as colorless crystals or off-white crystalline solid. (NTP, 1992)",CHEMBL1557091,,
+[C][C][C][C][=C][C][C][Ring1][#Branch1],C1CCC=CCC1,Cycloheptene,-2.599,2,96.173,0,1,0,0.0,-3.18,ZXIJMRYMVAMXQP-UHFFFAOYSA-N,12363.0,This molecule appears as a colorless oily liquid. Insoluble in water and less dense than water. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. Used to make other chemicals.,,C1=CCCCCC1,
+CN(C)C(=S)SSC(=S)N(C)C ,CN(C)C(=S)SSC(=S)N(C)C ,Thiram,-2.444,1,240.444,0,0,0,6.48,-3.9,KUAZQDVKQLNFPE-UHFFFAOYSA-N,5455.0,This molecule appears as a liquid solution of a white crystalline solid. Primary hazard is to the environment. Immediate steps should be taken to limit spread to the environment. Easily penetrates the soil to contaminates groundwater and waterways.,CHEMBL120563,,
+[C][O][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][Branch2][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Ring1][=C][=O],COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,Griseofulvin,-3.3280000000000003,1,352.7700000000001,0,3,3,71.06,-3.2460000000000004,DDUHZTYCFQRHIY-UHFFFAOYSA-N,3512.0,This molecule is a natural product found in Axinella verrucosa with data available.,CHEMBL1369825,,253255.0
+[C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCO,1-Decanol,-2.814,1,158.285,1,0,8,20.23,-3.63,MWKFXSUHUHTGQN-UHFFFAOYSA-N,8174.0,This molecule appears as a clear colorless liquid with a sweet fat-like odor. Flash point 180 °F. Less dense than water and insoluble in water. Vapors are heavier than air.,CHEMBL25363,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][C],CCC(C)(C)CC,"3,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.23,AEXMKKGTQYQZCS-UHFFFAOYSA-N,11229.0,"This molecule is a natural product found in Hypericum rumeliacum, Halocarpus bidwillii, and other organisms with data available., This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)",CHEMBL3188231,,
+[C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][C][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],CNC(=O)C(C)SCCSP(=O)(OC)(OC),vamidothion,-1.446,1,287.343,1,0,8,64.63000000000001,1.144,LESVOLZBIFDZGS-UHFFFAOYSA-N,560193.0,"This molecule is an organic thiophosphate that is N-methyl-2-[(2-sulfanylethyl)sulfanyl]propanamide in which the thiol group has been converted into the corresponding O,O-dimethyl thiophoshate. Formerly used as an insecticide and acaricide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is an organic thiophosphate and an organothiophosphate insecticide. It is functionally related to a 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide.",,CNC(=O)C(C)SCCSP(=O)(OC)OC,
+[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Oc1cc(Cl)c(Cl)c(Cl)c1Cl,"2,3,4,5-Tetrachlorophenol",-4.335,1,231.893,1,1,0,20.23,-3.15,RULKYXXCCZZKDZ-UHFFFAOYSA-N,21013.0,"This molecule appears as needles (from petroleum ether, ligroin) or beige solid. (NTP, 1992)",CHEMBL1528479,,
+[C][C][C][C][=O],CCCC=O,Butyraldehyde,-0.7490000000000001,1,72.107,0,0,2,17.07,-0.01,ZTQSAGDEMFDKMZ-UHFFFAOYSA-N,261.0,"This molecule appears as a clear liquid with a pungent odor. Flash point 20 °F. Boiling point 75.7 °F (Hawley's). Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has a role as a biomarker, an Escherichia coli metabolite and a mouse metabolite., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Coffea arabica, Parkia speciosa, and other organisms with data available.",CHEMBL1478334,,
+CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O ,CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O ,dexamethasone acetate,-3.933,1,434.5040000000003,2,4,3,100.9,-4.9,AKUJBENLRBOFTD-UHFFFAOYSA-N,,,CHEMBL5307908,,
+[C][C][C][C],CCCC,Butane,-1.907,1,58.124,0,0,1,0.0,-2.57,IJDNQMDRQITEOD-UHFFFAOYSA-N,7843.0,"This molecule is a colorless gas with a faint petroleum-like odor. For transportation it may be stenched. It is shipped as a liquefied gas under its vapor pressure. Contact with the liquid can cause frostbite. It is easily ignited. Its vapors are heavier than air. Any leak can be either liquid or vapor. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is used as a fuel, an aerosol propellant, in cigarette lighters, and to make other chemicals., This molecule is a straight chain alkane composed of 4 carbon atoms. It has a role as a food propellant and a refrigerant. It is a gas molecular entity and an alkane., This molecule is a natural product found in Stemona tuberosa and Calendula officinalis with data available., This molecule is a hydrocarbon and one of two isomers of butane. Butanes are highly flammable, colorless, odorless, easily liquefied gases. They are components of gasoline and can also be used as refrigerants and propellants in aerosol sprays. Butane gas is sold bottled as a fuel for cooking and camping and is also found in cigarette lighters. Butane is a simple asphyxiant and commonly used substance of abuse that is responsible for a large number of ""solvent related"" deaths. (L1283, L1284)",CHEMBL134702,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],COc1ccccc1O,o-Methoxyphenol,-1.941,1,124.13899999999995,1,1,1,29.46,-1.96,LHGVFZTZFXWLCP-UHFFFAOYSA-N,460.0,"This molecule appears as colorless to amber crystals or liquid. Density (of solid) 1.129 g / cm3. Solidifies at 28 °C (82.4 °F), but may remain liquid for a long time even at a much lower temperature. Slightly water soluble. Soluble in aqueous sodium hydroxide. Used medicinally as an expectorant. Used, because of its anti-oxidant properties, as an anti-skinning agent for paints., This molecule is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It is functionally related to a catechol., This molecule is an agent thought to have disinfectant properties and used as an expectorant. This molecule is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. This molecule is also present in wood smoke, as a product of pyrolysis of lignin. This molecule has been found in the urine of patients with neuroblastoma and pheochromocytoma., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Verbascum lychnitis, Castanopsis cuspidata, and other organisms with data available., This molecule is a phenolic compound with a methoxy group and is the monomethyl ether of catechol. This molecule is readily oxidized by the heme iron of peroxidases including the peroxidase of cyclooxygenase (COX) enzymes. It therefore serves as a reducing co-substrate for COX reactions. This molecule is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. It is a yellowish aromatic oil that is now commonly derived from guaiacum or wood creosote. It is used medicinally as an expectorant, antiseptic, and local anesthetic. This molecule is used in traditional dental pulp sedation, and has the property of inducing cell proliferation; guaiacol is a potent scavenger of reactive oxygen radicals and its radical scavenging activity may be associated with its effect on cell proliferation. This molecule is also used in the preparation of synthetic vanillin. This molecule is also present in wood smoke, as a product of pyrolysis of lignin. This molecule has been found in the urine of patients with neuroblastoma and pheochromocytoma. (A3556, A3559).",CHEMBL13766,,
+[C][C][C][C][C][C][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][=Branch2][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][#C][Branch1][C][F][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][#Branch2][Ring1][Branch2],CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14,Fluoromethalone,-3.507,1,376.4680000000001,2,4,1,74.6,-4.099,FAOZLTXFLGPHNG-UHFFFAOYSA-N,,,CHEMBL1716015,,
+[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],ClC(Cl)C(Cl)(Cl)Cl,Pentachloroethane,-3.382,1,202.295,0,0,0,0.0,-2.6,BNIXVQGCZULYKV-UHFFFAOYSA-N,6419.0,This molecule appears as a colorless liquid with a chloroform-like odor. Insoluble in water and denser than water. Toxic by inhalation and ingestion. May irritate skin and eyes. Used as a solvent.,CHEMBL350040,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C],CCOC(=O)c1ccccc1C(=O)OCC,Diethyl phthalate ,-3.016,1,222.23999999999995,0,1,4,52.60000000000001,-2.35,FLKPEMZONWLCSK-UHFFFAOYSA-N,6781.0,"This molecule is a colorless liquid that has a bitter, disagreeable taste. This synthetic substance is commonly used to make plastics more flexible. Products in which it is found include toothbrushes, automobile parts, tools, toys, and food packaging. This molecule can be released fairly easily from these products, as it is not part of the chain of chemicals (polymers) that makes up the plastic. This molecule is also used in cosmetics, insecticides, and aspirin.",CHEMBL388558,,
+[C][C][Branch1][C][C][C][O],CC(C)CO,2-Methylpropan-1-ol,-0.672,1,74.12299999999999,1,0,1,20.23,0.1,ZXEKIIBDNHEJCQ-UHFFFAOYSA-N,6560.0,"This molecule appears as a clear colorless liquid with a sweet odor. Flash point 85 - 100 °F. Less dense than water. Vapors heavier than air., This molecule is an alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkyl alcohol. It derives from a hydride of an isobutane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Populus koreana, and other organisms with data available.",CHEMBL269630,,
+[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)Cc1ccccc1,Isobutylbenzene,-3.57,1,134.22199999999998,0,1,2,0.0,-4.12,KXUHSQYYJYAXGZ-UHFFFAOYSA-N,10870.0,This molecule is a clear colorless liquids with an aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL195882,,116089.0
+[I][C][I],ICI,Diiodomethane,-2.958,1,267.835,0,0,0,0.0,-2.34,NZZFYRREKKOMAT-UHFFFAOYSA-N,6346.0,This molecule is a natural product found in Mastocarpus stellatus and Ascophyllum nodosum with data available.,,ICI,
+[C][C][C][C][Branch1][C][O][C][C][C],CCCC(O)CCC,4-Heptanol,-1.6780000000000002,1,116.204,1,0,4,20.23,-1.4,YVBCULSIZWMTFY-UHFFFAOYSA-N,11513.0,"This molecule is a secondary alcohol., This molecule is a natural product found in Aspalathus linearis, Cedronella canariensis, and other organisms with data available.",,CCCC(O)CCC,
+[C][C][C][C][C][O][C][=Branch1][C][=O][C],CCCCCOC(=O)C,Pentyl acetate,-1.833,1,130.18699999999998,0,0,4,26.3,-1.89,PGMYKACGEOXYJE-UHFFFAOYSA-N,12348.0,"This molecule appears as a mixture of isomers. A clear colorless liquid with a banana-like odor. Flash point varies from 65 °F to 95 °F. Less dense (at 7.2 lb / gal) than water and slightly soluble in water. Hence floats on water. Vapors heavier than air., This molecule is an acetate ester of pentanol. It has a role as a metabolite. It is functionally related to a pentan-1-ol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Akebia trifoliata, Polygala senega, and other organisms with data available.",CHEMBL47769,,
+[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Oc1c(Cl)c(Cl)cc(Cl)c1Cl,"2,3,5,6-Tetrachlorophenol",-4.203,1,231.893,1,1,0,20.23,-3.37,KEWNKZNZRIAIAK-UHFFFAOYSA-N,13636.0,"Leaflets (from ligroin) or light beige powder. (NTP, 1992)",CHEMBL1606550,,
+[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCc1ccccc1,Propylbenzene ,-3.281,1,120.19499999999996,0,1,2,0.0,-3.37,ODLMAHJVESYWTB-UHFFFAOYSA-N,7668.0,"This molecule appears as a clear colorless liquid. Insoluble in water and less dense than water. Flash point 86 °F. Mildly toxic by ingestion and inhalation. Used to make other chemicals., This molecule is an alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group., This molecule is a natural product found in Vitis rotundifolia, Picea abies, and other organisms with data available.",CHEMBL286062,,11909.0
+[F][C][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][Cl],FC(F)(Cl)C(F)(F)Cl,"1,2-Dichlorotetrafluoroethane",-2.697,1,170.92000000000002,0,0,1,0.0,-2.74,DDMOUSALMHHKOS-UHFFFAOYSA-N,6429.0,"This molecule is a colorless, nearly odorless nonflammable gas. It may be mildly toxic and irritating by inhalation. It can asphyxiate by the displacement of air. Exposure of the container to prolonged heat or fire can cause it to rupture violently and rocket. It is used as a solvent and as a fire extinguishing agent.",CHEMBL325436,,
+[C][C][=C][C][=O],CC=CC=O,2-butenal,-0.604,1,70.09100000000001,0,0,1,17.07,0.32,MLUCVPSAIODCQM-UHFFFAOYSA-N,20138.0,This molecule is a natural product found in Patrinia villosa with data available.,CHEMBL3561468,,
+CN(C)C(=O)N(C)C ,CN(C)C(=O)N(C)C ,tetramethylurea,-0.495,1,116.164,0,0,0,23.550000000000004,0.94,AVQQQNCBBIEMEU-UHFFFAOYSA-N,12437.0,"This molecule is a member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.",CHEMBL11949,,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C],Cc1cc(C)c(C)cc1C,"1,2,4,5-Tetramethylbenzene",-3.664,1,134.22199999999998,0,1,0,0.0,-4.59,SQNZJJAZBFDUTD-UHFFFAOYSA-N,7269.0,"This molecule appears as colorless crystals with a camphor-like odor. (NTP, 1992)",CHEMBL1797134,,
+[C][C][=Branch1][C][=O][O][C][Branch2][Ring1][=C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][O][C][C][C][Ring2][Ring1][C][Ring1][#C][C][C][#C],CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,norethindrone acetate,-4.2410000000000005,1,340.4630000000001,0,4,1,43.370000000000005,-4.8,IMONTRJLAWHYGT-UHFFFAOYSA-N,,,CHEMBL5306865,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,Ditalimfos,-3.992,1,299.28800000000007,0,2,5,55.84,-3.35,MTBZIGHNGSTDJV-UHFFFAOYSA-N,21207.0,This molecule is a member of isoindoles and a phthalimide fungicide.,,CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O,
+[C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1],c1ccccc1NC(=O)c2c(O)cccc2,salicylanilide,-3.782,1,213.236,2,2,2,49.33,-3.59,WKEDVNSFRWHDNR-UHFFFAOYSA-N,6872.0,"This molecule is an amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide. It is a member of salicylamides, a member of salicylanilides and a benzanilide fungicide.",CHEMBL82970,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][C][C][Branch1][C][Cl][=C],CCN(CC)C(=S)SCC(Cl)=C,Sulfallate,-3.254,1,223.794,0,0,4,3.24,-3.39,XJCLWVXTCRQIDI-UHFFFAOYSA-N,7216.0,"This molecule is an amber to dark amber liquid. (NTP, 1992)",CHEMBL538146,,
+[Cl][C][C],ClCC,Chloroethane,-1.165,1,64.515,0,0,0,0.0,-1.06,HRYZWHHZPQKTII-UHFFFAOYSA-N,6337.0,"This molecule is a colorless gas at room temperature and pressure. It has a characteristically sharp smell. It is a liquid when stored in pressurized containers; however, the liquid evaporates quickly when exposed to room air. This molecule catches fire easily. It was used in leaded gasoline, but strict new government regulations have reduced that use dramatically. It is used in the production of cellulose, dyes, medicinal drugs, and other commercial products, and as a solvent and refrigerant. It is also used to numb the skin before medical procedures such as ear piercing and skin biopsies and as a treatment in sports injuries.",CHEMBL46058,,
+[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][C][C][=C][Ring1][#C][C],CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,Mefluidide,-3.165,1,310.297,2,1,3,75.27000000000001,-3.24,OKIBNKKYNPBDRS-UHFFFAOYSA-N,40896.0,This molecule is a sulfonamide.,,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,
+[O][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1],O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,Piperine,-3.659,1,285.343,0,3,3,38.77,-3.46,MXXWOMGUGJBKIW-UHFFFAOYSA-N,4840.0,"This molecule is a natural product found in Piper retrofractum, Piper nigrum, and other organisms with data available.",CHEMBL3188765,,
+[C][C][/C][=C][\C],CC/C=C\C,cis-2-Pentene,-2.076,1,70.135,0,0,1,0.0,-2.54,QMMOXUPEWRXHJS-HYXAFXHYSA-N,5326160.0,This molecule appears as a colorless liquid with a hydrocarbon odor. Usually found as a technical grade consisting of a mixture of isomers. Insoluble in water. Used as a solvent in organic synthesis and as a polymerization inhibitor.,,CC=CCC,
+CNC(=O)ON=C(CSC)C(C)(C)C ,CNC(=O)ON=C(CSC)C(C)(C)C ,thiofanox,-2.7,1,218.322,1,0,3,50.69,-1.62,FZSVSABTBYGOQH-UHFFFAOYSA-N,38235.0,"This molecule is a colorless solid with a pungent odor. Used as a systemic insecticide and acaricide. (EPA, 1998)",CHEMBL3184740,,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][#C],O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,Cyclooctyl-5-spirobarbituric acid,-2.2840000000000003,1,224.26,2,2,0,75.27,-2.982,RQNKKIXVVHCBKY-UHFFFAOYSA-N,,,,O=C1NC(=O)C2(CCCCCCC2)C(=O)N1,
+[C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Branch2][O][C][=Branch1][C][=O][N][C][=C][Ring2][Ring1][Ring1],c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,butacarb,-4.642,1,263.381,1,1,1,38.33,-4.24,SLZWBCGZQRRUNG-UHFFFAOYSA-N,17564.0,This molecule is an alkylbenzene.,,CNC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1,
+[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][C][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,Eriodictyol,-3.152,1,288.255,4,3,1,107.22,-3.62,SBHXYTNGIZCORC-UHFFFAOYSA-N,11095.0,This molecule is a member of flavanones.,CHEMBL307893,,39944.0
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(c1ccccc1)c2ccccc2,Benzophenone,-3.612,1,182.222,0,2,2,17.07,-3.12,RWCCWEUUXYIKHB-UHFFFAOYSA-N,3102.0,"This molecule appears as white solid with a flowery odor. May float or sink in water. (USCG, 1999)",CHEMBL90039,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCCCCCC,Eicosane,-7.576,1,282.5559999999999,0,0,17,0.0,-8.172,CBFCDTFDPHXCNY-UHFFFAOYSA-N,8222.0,"This molecule appears as colorless crystals or white crystalline solid. (NTP, 1992)",,CCCCCCCCCCCCCCCCCCCC,
+N(Nc1ccccc1)c2ccccc2 ,N(Nc1ccccc1)c2ccccc2 ,hydrazobenzene,-3.492,2,184.242,2,2,3,24.06,-2.92,YBQZXXMEJHZYMB-UHFFFAOYSA-N,31222.0,"This molecule is a white solid. There is no information on what it smells like or whether it will burn. It does not dissolve easily in water, but when placed in water, it rapidly breaks down into other chemicals. These include the toxic chemicals benzidine and azobenzene. It does not evaporate easily but may be released to air when attached to dust particles. This molecule is a man-made chemical that was used in the past to make benzidine which was used to make various fabric dyes. Benzidine dyes are no longer used in the United States, but may still be used in other countries. The only current use of 1,2-diphenylhydrazine in the United States is in the production of medicines to treat inflammation and a type of arthritis.",CHEMBL558459,,199562.0
+[C][C][C][Branch1][Ring1][C][C][C][O],CCC(CC)CO,2-Ethyl-1-butanol,-1.381,1,102.177,1,0,3,20.23,-1.17,TZYRSLHNPKPEFV-UHFFFAOYSA-N,7358.0,Flash point of 137 °F. Less dense than water and slightly soluble in water. Vapors are heavier than air. Used as a solvent and in the manufacture of pharmaceuticals.,CHEMBL3181836,,
+[O][C][=C][C][=N][C][=C][Ring1][=Branch1],Oc1ccncc1,4-hydroxypyridine,-1.655,1,95.10099999999998,1,1,0,33.120000000000005,1.02,GCNTZFIIOFTKIY-UHFFFAOYSA-N,12290.0,"This molecule is the simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group. It is a tautomer of a 4-hydroxypyridine.",CHEMBL237459,,
+[Cl][\C][=C][/Cl],Cl\C=C/Cl,"cis 1,2-Dichloroethylene",-1.561,1,96.94400000000002,0,0,0,0.0,-1.3,KFUSEUYYWQURPO-UPHRSURJSA-N,643833.0,This molecule appears as a clear colorless liquid with an ether-like odor. Flash point 36-39 °F. Denser than water and insoluble in water. Vapors heavier than air. Used in the making of perfumes.,CHEMBL1441128,,
+[C][C][C][C][C][C][Ring1][Branch1],CC1CCCC1,Methylcyclopentane,-2.452,1,84.162,0,1,0,0.0,-3.3,GDOPTJXRTPNYNR-UHFFFAOYSA-N,7296.0,"This molecule appears as a colorless liquid. Insoluble in water and less dense than water. Flash point near 20 °F. Very dangerous fire risk. Vapors may be narcotic and irritating. Used to make other chemicals., This molecule is a cycloalkane that is cyclopentane substituted by a single methyl group. It has a role as a human metabolite and a plant metabolite. It is a cycloalkane and a volatile organic compound. It derives from a hydride of a cyclopentane., This molecule is a natural product found in Tuber borchii with data available., This molecule is isolated from Helianthus annuus (sunflower). This molecule belongs to the family of Cycloalkanes. These are alkanes containing one or more rings of carbon atoms.",CHEMBL30940,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][O],CC(C)CC(C)O,4-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.8,WVYWICLMDOOCFB-UHFFFAOYSA-N,7910.0,"This molecule appears as a clear colorless liquid. Flash point 120 °F. Less dense than water. Vapors heavier than air., This molecule is a natural product found in Eucalyptus loxophleba and Cinnamomum camphora with data available.",CHEMBL448896,,
+O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,RTI 11,-3.125,1,254.289,1,3,0,55.56,-3.928,COGWTYZJZRNZQG-UHFFFAOYSA-N,,,,Cc1ccc2c(c1)C(=O)N(C)c1cc(N)ccc1O2,
+[C][C][Branch1][C][C][Branch1][C][C][C][O],CC(C)(C)CO,"2,2-Dimethylpropanol",-1.011,1,88.14999999999999,1,0,0,20.23,-0.4,KPSSIOMAKSHJJG-UHFFFAOYSA-N,6404.0,"CID is 6404,compound_name is Neopentyl alcohol,cid_paras is 6404,Molecular_Weight is 88.15,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 88.088815002,Monoisotopic_Mass is 88.088815002,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 33.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Volatilesolidwithanodorofpeppermint;[MerckIndex]Colorlesstowhitesolid;[CHEMINFO]Whitecrystallinesolid;[MSDSonline],Color/Form is CRYSTALS,Odor is PEPPERMINTODOR,Boiling_Point is 114°C,Melting_Point is 53°C,Flash_Point is 98°F(37°C)(CLOSEDCUP),Solubility is MISCIBLEWITHALC,ETHER;INWATER:ABOUT3.5%@25°C"",""Markup"":[{""Start"":29,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/WATER"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962,Density is 0.812@20°C/4°C",CHEMBL458630,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1],CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,Triadimefon,-4.132,1,293.754,0,2,4,57.010000000000005,-3.61,WURBVZBTWMNKQT-UHFFFAOYSA-N,39385.0,"This molecule is a colorless to pale yellow crystalline solid with a slight odor. (NTP, 1992), This molecule is a member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, an aromatic ether, a ketone and a hemiaminal ether., This molecule is a natural product found in Colletotrichum gloeosporioides with data available., This molecule is a fungicide used to control powdery mildew, rusts, and other infections in many crops. It is also a pesticide transformation product. Its mode of action is systemic with protective, curative and eradicant action. It disrupts membrane function. As a seed treatment, it is used on barley, corn, cotton, oats, rye, sorghum, and wheat. In fruit it is used on pineapple and banana. Non-food uses include pine seedlings, Christmas trees, turf, ornamental plants, and landscaping.",CHEMBL520897,,
+[C][C][=C][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1cc(no1)C(=O)NNCc2ccccc2,Isocarboxazid,-2.251,1,231.255,2,2,4,67.16,-2.461,XKFPYPQQHFEXRZ-UHFFFAOYSA-N,3759.0,This molecule is a monoamine oxidase inhibitor (MAO inhibitor) used in therapy of severe depression. This molecule therapy is associated with rare instances of clinically apparent acute liver injury.,CHEMBL1201168,,
+[C][C][=C],CC=C,Propylene,-1.235,1,42.081,0,0,0,0.0,-1.08,QQONPFPTGQHPMA-UHFFFAOYSA-N,8252.0,This molecule is a colorless gas with a faint petroleum like odor. It is shipped as a liquefied gas under its own vapor pressure. For transportation it may be stenched. Contact with the liquid can cause frostbite. It is easily ignited. The vapors are heavier than air. Any leak can either be liquid or vapor. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is used to make other chemicals. Can cause explosion.,CHEMBL117213,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,Dichlorophen,-4.924,1,269.127,2,2,2,40.46,-3.953,MDNWOSOZYLHTCG-UHFFFAOYSA-N,3037.0,This molecule appears as white slightly cream or light pink-colored powder. Melting point 177 °C. Slight phenolic odor and a saline phenolic taste. Moderately toxic. Used as a fungicide and bactericide.,CHEMBL33845,,
+CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,Desmedipham,-4.182,1,300.314,2,2,4,76.66,-4.632,WZJZMXBKUWKXTQ-UHFFFAOYSA-N,24743.0,"This molecule is a carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(ethoxycarbonyl)amino]phenyl group. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is functionally related to a phenylcarbamic acid., This molecule is a selective, systemic post-emergence herbicide of the phenyl carbamate and biscarbamate classes. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. This molecule was developed by Schering AG and approved for use in the United States in 1970. It is commonly used in beet and strawberry crops to protect against weeds, often in comination with Phenmedipham under the trade names Betanal or Betamax. (L795)",CHEMBL16024,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],O=C1c2ccccc2C(=O)c3ccccc13,Anthraquinone,-3.34,1,208.216,0,3,0,34.14,-5.19,RZVHIXYEVGDQDX-UHFFFAOYSA-N,6780.0,"This molecule appears as yellow crystals or powder. (NTP, 1992)",CHEMBL55659,,27382.0
+[C][C][C][C][C][C][C][Branch1][C][C][O],CCCCCCC(C)O,2-Octanol,-2.033,1,130.231,1,0,5,20.23,-2.09,SJWFXCIHNDVPSH-UHFFFAOYSA-N,20083.0,"This molecule is an octanol carrying the hydroxy group at position 2. It has a role as a volatile oil component and a plant metabolite. It is an octanol and a secondary alcohol., This molecule is a natural product found in Curcuma aromatica, Curcuma wenyujin, and other organisms with data available.",CHEMBL510068,,
+[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][Ring1][P],CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,Oxycarboxin,-2.169,1,267.306,1,2,2,72.47,-2.281,AMEKQAFGQBKLKX-UHFFFAOYSA-N,21330.0,"This molecule is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust diseases on ornamentals, cereals and nursery trees as well as fairy rings on turf. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a sulfone, an anilide, an oxacycle, an organosulfur heterocyclic compound and an anilide fungicide.",CHEMBL1712057,,
+[C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCc1ccccc1,Butylbenzene,-3.585,1,134.22199999999998,0,1,3,0.0,-4.06,OCKPCBLVNKHBMX-UHFFFAOYSA-N,7705.0,This molecule appears as a colorless liquid. Less dense than water and insoluble in water. Used to make plastics and as a solvent.,CHEMBL195441,,116088.0
+O=C1NC(=O)C(=O)N1 ,O=C1NC(=O)C(=O)N1 ,parabanic acid,1.091,1,114.06,2,1,0,75.27,-0.4,ZFLIKDUSUDBGCD-UHFFFAOYSA-N,67126.0,"This molecule is an imidazolidinone that is imidazolidine which is substituted by oxo groups at positions 2, 4 and 5. It has a role as a human metabolite. It is an imidazolidinone and a hydracid. It derives from a hydride of an imidazolidine.",CHEMBL1534940,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][C][=C][C][=C][Branch1][N][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,Abate,-6.678,1,466.47900000000016,0,2,10,55.38000000000001,-6.237,WWJZWCUNLNYYAU-UHFFFAOYSA-N,5392.0,"This molecule appears as white crystalline solid or liquid (above 87 °F). Used as an insecticide. Technical grade is a viscous brown liquid. (NIOSH, 2022)",CHEMBL1355821,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,Chlorthalidone,-2.564,1,338.7720000000001,3,3,2,109.49,-3.451,JIVPVXMEBJLZRO-UHFFFAOYSA-N,2732.0,"This molecule is a sulfonamide, a member of isoindoles and a member of monochlorobenzenes.",CHEMBL1055,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C],CC(C)COC(=O)C,Isobutyl acetate,-1.463,1,116.15999999999998,0,0,2,26.3,-1.21,GJRQTCIYDGXPES-UHFFFAOYSA-N,8038.0,"This molecule appears as a clear colorless liquid with a fruity odor. Flash point 64 °F. Less dense than water (6.2 lb / gal) and insoluble in water. Vapors are heavier than air., This molecule is the acetate ester of isobutanol. It has a role as a Saccharomyces cerevisiae metabolite. It is functionally related to an isobutanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Psidium guajava, Zanthoxylum schinifolium, and other organisms with data available.",CHEMBL46999,,
+[C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C],CC(C)C(C)(C)C,"2,2,3-Trimethylbutane",-2.922,1,100.20499999999998,0,0,0,0.0,-4.36,ZISSAWUMDACLOM-UHFFFAOYSA-N,10044.0,This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289),CHEMBL4297446,,
+Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl ,Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl ,"2,3,3',4,4'6-PCB",-7.746,1,395.3270000000001,0,2,1,0.0,-7.66,TZMHVHLTPWKZCI-UHFFFAOYSA-N,40478.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",CHEMBL269000,,
+[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],N#Cc1ccccc1C#N,Phthalonitrile,-1.717,1,128.13399999999996,0,1,0,47.58,-2.38,XQZYPMVTSDWCCE-UHFFFAOYSA-N,7042.0,"This molecule is a chemical compound of cyanide. It is used as a precursor to phthalocyanine pigments (which are precursors to the blue dye in jeans), fluorescent brighteners, and photographic sensitizers. (L611)",CHEMBL3185350,,
+Cc1cccc(c1)N(=O)=O,Cc1cccc(c1)N(=O)=O,m-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.44,QZYHIOPPLUPUJF-UHFFFAOYSA-N,7422.0,This molecule appears as yellow crystals that melt at 59 °F to a yellow liquid. Often therefore encountered as a liquid. Flash point 223 °F. Boiling point 450 °F. Insoluble in water. Toxic by inhalation and ingestion.,CHEMBL114059,,68452.0
+FC(F)(F)C(Cl)Br ,FC(F)(F)C(Cl)Br ,halothane,-2.608,1,197.381,0,0,0,0.0,-1.71,BCQZXOMGPXTTIC-UHFFFAOYSA-N,3562.0,This molecule is a clear colorless highly volatile liquid with a sweet chloroform-like odor. Density 1.875 g / cm3. Boiling point 122.4 °F (50.2 °C). Noncombustible.,CHEMBL931,,
+[C][N][C][=Branch1][C][=O][O][N][=C][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C],CNC(=O)ON=C(SC)C(=O)N(C)C,Oxamyl,-0.908,1,219.266,1,0,1,70.99999999999999,0.106,KZAUOCCYDRDERY-UHFFFAOYSA-N,31657.0,"This molecule is a white, crystalline solid, with slight sulfurous odor. Used as an insecticide, nematicide and acaricide on many field crops, vegetables, fruits, and ornamentals. (EPA, 1998)",CHEMBL3187175,,
+[C][C][S][C][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C],CCSCCSP(=S)(OC)OC,Thiometon,-3.323,1,246.359,0,0,7,18.46,-3.091,OPASCBHCTNRLRM-UHFFFAOYSA-N,12541.0,"This molecule is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is functionally related to a 2-(ethylsulfanyl)ethanethiol.",,CCSCCSP(=S)(OC)OC,
+[C][C][C][Branch1][C][C][C],CCC(C)C,2-Methylbutane,-2.245,1,72.151,0,0,1,0.0,-3.18,QWTDNUCVQCZILF-UHFFFAOYSA-N,6556.0,"Watery colorless liquid with a gasoline-like odor. Floats on water. Flammable, irritating vapor is produced. Boiling point is 82 °F. (USCG, 1999), This molecule is an alkane that is butane substituted by a methyl group at position 2. It has a role as a refrigerant., This molecule is under investigation in clinical trial NCT00752089 (Experimental Dentifrice Remineralization/fluoride Uptake in an in Situ Model)., This molecule is an organic, branched-chain alkane with five carbon atoms., This molecule is a natural product found in Punica granatum with data available., This molecule is a hydrocarbon and one of three isomers of pentane. Pentanes are components of some fuels, such as gasoline, and are also used as specialty solvents in the laboratory. (L1287)",CHEMBL1797287,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][=Branch1][Ring1][=C][Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,Stirofos,-4.32,1,365.96400000000006,0,1,5,44.760000000000005,-4.522,UBCKGWBNUIFUST-UHFFFAOYSA-N,13745.0,"This molecule appears as colorless crystals or white powder. Somewhat corrosive. (NTP, 1992)",CHEMBL3185247,,