text stringlengths 128 4.98k |
|---|
The molecule <smiles>C1C[C@@H](N[C@@H]1CC2=CC=C(C=C2)NC(=O)[C@@H]3CCC4=NC=CC(=O)N34)[C@@H](C5=CC=CC=C5)O</smiles> is a pyrrolopyrimidine obtained by formal condensation of the carboxy group of (6S)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid with the amino group of (R)-[(2R,5S)-5-(4-aminobenzyl)p... |
The molecule <smiles>CCCCCCCCOC1=CC=C(C=C1)C(=O)N[C@H]2C[C@H]([C@H](NC(=O)[C@@H]3[C@H]([C@H](CN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)[C@@H](C)O)O)[C@@H]([C@H](C5=CC=C(C=C5)O)O)O)[C@@H](C)O)C)O)O)O</smiles> is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inh... |
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CN=CC=C3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CN=CC=C3)[C@H](C)CO</smiles> is (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentade... |
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC56C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC6=O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)... |
The molecule <smiles>Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C</smiles> <smiles>Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C</smiles> is A member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6. It has the role of ferroptosis inhibitor . It has the role of geroprotector . It has the rol... |
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (11Z)-octadecenoyl. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride and a diacylglycerol 36:2. It derives from a cis... |
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O)O)O)O</smiles> is an amino disaccharide consisting of beta-L-fucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a membe... |
The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([... |
The molecule <smiles>CN1C=NC=C1C[C@@H](C(=O)[O-])[NH3+]</smiles> is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring; major species at pH 7.3. It is a L-histidine derivative, a non-proteinogenic L-alpha-amino acid and a zwitterion. It is a tautomer of a N(pr... |
The molecule <smiles>O=C1OC(=O)C2CCCCC12</smiles> <smiles>O=C1OC(=O)C2CCCCC12</smiles> is A cyclic dicarboxylic anhydride that is the cyclic anhydride of hexahydrophthalic acid. It has the role of allergen . It is also related to or classified as cyclic dicarboxylic anhydride , tetrahydrofurandione . |
The molecule <smiles>CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O</smiles> <smiles>CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O</smiles> is A pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex ... |
The molecule <smiles>CCCCCCCC(=O)OC</smiles> <smiles>CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. It has the role of metabolite . It is also related to or classified as fatty acid methyl ester . It ... |
The molecule <smiles>C/C=C\\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with formula C20H22N2O2, isolated from several plant species including Alstonia spatulata, Catharanthus roseus and Vinca major. It has a role as a plant metabolite. It is a methyl ester, a ter... |
The molecule <smiles>CCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-octenoic acid. It i... |
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCC3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCC3)[C@H](C)CO</smiles> is (8S,9S)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14... |
The molecule <smiles>CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N</smiles> is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an amino group at position 2. It has a role as a carcinogenic agent. |
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)CO)O)O)O)O)O</smiles> is a glucotriose consisting of two alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->3) and (1->2) glycosidic linkages. It is... |
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and a he... |
The molecule <smiles>C[C@@H]1C[C@H]2C(=O)NC([C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N2C1)C(C)C)C(C)C(=O)O)CC(=O)O)C(C(=O)O)O)CCCCN)C(C)C)NC(=O)[C@H](C(C)C(=O)O)NC(=O)/C=C/C=C\\CCC(C)C)C</smiles> is a homodetic cyclic peptide containing a 28-membered ring and consisti... |
The molecule <smiles>N[C@@H](Cc1c[nH]c2cccc(O)c12)C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]c2cccc(O)c12)C(O)=O</smiles> is an optically active form of 4-hydroxytryptophan having L-configuration. It is also related to or classified as 4-hydroxytryptophan . It is also related to or classified as L-tryptophan derivative ... |
The molecule <smiles>CCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])... |
The molecule <smiles>O1[C@](C[C@@H](O)[C@@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C(OC)C=C4)=CC3=O)C=C2O)[H]</smiles> <smiles>O1[C@](C[C@@H](O)[C@@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C(OC)C=C4)=CC3=O)C=C2O)[H]</smiles> is Torosaflavone B 3'-O-beta-D-glucopyranos... |
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base, or at C-2 or ... |
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)[C@@H]8[C@H]([C@H](OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O</smiles> is a proanthocyanidin found in Cinnamomum cassia and Param... |
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazab... |
The molecule <smiles>OC(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12</smiles> <smiles>OC(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12</smiles> is the 5-isomer of FluorX. It has the role of fluorochrome . Its functional parent is fluorescin . It is also related to or classified as FluorX ... |
The molecule <smiles>COC1=CC=CC=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid carrying additional hydroxy and (2-methoxyphenyl)diazenyl substituents at positions 4 and 3 respectively. The sodium salt is the biological stain 'acid red 4'. It is a napht... |
The molecule <smiles>C(=O)C(Cl)(Cl)Cl</smiles> is an organochlorine compound that consists of acetaldehyde where all the methyl hydrogens are replaced by chloro groups. It has a role as a mouse metabolite. It is an organochlorine compound and an aldehyde. It derives from an acetaldehyde. |
The molecule <smiles>CC1=C(C(CC[C@@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is an all-trans-4-hydroxyretinoic acid in which the 4-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (S)-all-trans-4-hydroxyretinoate. |
The molecule <smiles>Clc1ccc(Cl)c(c1)-c1ccccc1</smiles> <smiles>Clc1ccc(Cl)c(c1)-c1ccccc1</smiles> is A dichlorobiphenyl that is p-dichlorobenzene in which one of the hydrogens has been replaced by a phenyl group. It is also related to or classified as dichlorobenzene . It is also related to or classified as dichlorob... |
The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent, an apoptosis... |
The molecule <smiles>C[C@@]1(C2=C(C(=O)C3=C1C=CC=C3O)C(=O)[C@]4([C@@H](C2)[C@@H](C(=O)C(=C4O)C(=O)N)N(C)C)O)O</smiles> is the 12-dehydro derivative of tetracycline. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 12-dehydrotetracycline zwitterion. |
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It has a role as a mouse metabolite. It der... |
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]... |
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-... |
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N</smiles> is a purine nucleoside in which guanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It inhibits DNA synthesis and causes cell death. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It is a... |
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCC</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and (9Z,12Z)-hexadecadi... |
The molecule <smiles>OC(=O)[C@H](CCCCCCCCCCCCCC)C(C(O)=O)=C</smiles> <smiles>OC(=O)[C@H](CCCCCCCCCCCCCC)C(C(O)=O)=C</smiles> is Ceriporic acid A. It is also related to or classified as long-chain fatty acid . |
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from a heptadecanoic acid and an ara... |
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O</smiles> is a tetrapeptide composed of L-aspartic acid, L-proline and two L-serine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-proline and a L-serine. |
The molecule <smiles>C1=CC(=C(C=C1O)S(=O)(=O)O)O</smiles> is a dihydroxybenzenesulfonic acid that is hydroquinone in which one of the phenyl hydrogens is substituted by a sulfonic acid group. It has a role as a metabolite. It is a dihydroxybenzenesulfonic acid and a member of hydroquinones. It derives from a hydroquino... |
The molecule <smiles>OC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12</smiles> <smiles>OC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12</smiles> is the 6-isomer of FluorX. It has the role of fluorochrome . Its functional parent is fluorescin . It is also related to or classified as FluorX ... |
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@@H](O)[C@H](O[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@@H](O)[C@H](O[C@H](O)[C@@H]3O)CO</smiles> is A trisaccharide ... |
The molecule <smiles>COCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> <smiles>COCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> is 2-[(3S,6aS,8R,10aS)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin... |
The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O</smiles> is a derivative of puromycin lacking the O-methyl group on the tyrosyl residue. It is a conjugate base of an O-demethylpuromycin(1+). |
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4F)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4F)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-fluorobenzoyl-AMP; majo... |
The molecule <smiles>OC(=O)\C=C/C(O)=O</smiles> <smiles>OC(=O)\C=C/C(O)=O</smiles> is A butenedioic acid in which the double bond has cis- (Z)-configuration. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of algal metabolite . It is a conjugate acid of maleate . It is a conj... |
The molecule <smiles>CC1=CC=CC=C1C(=O)O</smiles> is a methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2. It has a role as a xenobiotic metabolite. It is a conjugate acid of an o-toluate. |
The molecule <smiles>C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N</smiles> is a 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of 1,2-benzoxazoles and a sulfonamide. |
The molecule <smiles>C/C=C/C=C\\C(=O)O</smiles> is one of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively. |
The molecule <smiles>O1C(CN2C=3C(C(=O)C2=O)=CC(OCC)=CC3)COC=4C1=CC=CC4</smiles> <smiles>O1C(CN2C=3C(C(=O)C2=O)=CC(OCC)=CC3)COC=4C1=CC=CC4</smiles> is 1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-ethoxy-isatin. It has the role of anticoronaviral agent . It is also related to or classified as benzodioxine . |
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-icosenoyl-sn-glycero-3-phosphocholine in which the the double bond of the icosenoyl group is at the 11-12 position and has Z configuration. |
The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=C/C(=N\\C(=O)N)/N(C2=O)C)O)O)O)C(=O)O)N)O.[Fe]</smiles> is an iron(III) hydroxamate in which desferrialbomycin delta2(3-) is complexed to iron(III). It has a ... |
The molecule <smiles>CCCCCCCCCCCCCCCCSC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC</smiles> is a member of the class of 1-thio-sn-glycero-3-phosphocholines that is (2S)-2-amino-3-sulfanylpropyl 2-(trimethylazaniumyl)ethyl phosphate in which the amino group is subsituted by a palmitoyl group and the thiol is... |
The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)C/C=C\\CCCC(=O)[O-])/C=C/[C@H](CCCCCO)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E2(1-). It is a co... |
The molecule <smiles>CC(COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-hydroxypropyl dihydrogen phosphate; major species at pH 7.3. It is a conjugate base of a 2-hydroxypropyl dihydrogen phosphate. |
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@... |
The molecule <smiles>C([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O</smiles> is a lyxonic acid that has L-configuration. It has a role as a human urinary metabolite and a rat metabolite. It is a conjugate acid of a L-lyxonate. It is an enantiomer of a D-lyxonic acid. |
The molecule <smiles>O(C[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O</smiles> <smiles>O(C[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O</smiles> is A CDP-diacylglycerol in which the ... |
The molecule <smiles>OC(=O)C(O)=O</smiles> <smiles>OC(=O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2. It has the role of plant metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of oxa... |
The molecule <smiles>C1(C(C(C1(F)F)(F)F)(F)F)(F)F</smiles> is a fluorocarbon that is cyclobutane in which all eight hydrogens are replaced by fluorines. It has a role as a member of food packaging gas and a food propellant. It derives from a hydride of a cyclobutane. |
The molecule <smiles>CC1CC2=C(C(=CC=C2)O)C(=O)O1</smiles> is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. It derives from an isocoumarin. |
The molecule <smiles>[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C</smiles> <smiles>[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)... |
The molecule <smiles>COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C</smiles> <smiles>COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C</smiles> is tetracenomycin D3 methyl ester. Its functional parent is tetracenomycin D3 . It is also related to or classified as methyl ester . It is also related to or cla... |
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O)OC[C@@H](O)[C@@H]1O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O)OC[C@@H](O)[C@@H]1O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of a beta-D-glucopy... |
The molecule <smiles>CC(C)CCCC(C)COS(=O)(=O)O</smiles> is an alkyl sulfate that is the sulfuric ester of 2,6-dimethylheptan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from a 2,6-dimethylheptan-1-ol. It is a conjugate acid of a 2,6-dimethylheptyl sulfate. |
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien... |
The molecule <smiles>CC(C)C(=O)CC(=O)O</smiles> is a branched-chain fatty acid that is 4-methylpentanoic acid carrying an oxo substituent at C-3. It is a branched-chain fatty acid and a 3-oxo fatty acid. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-3-oxopentanoate. |
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl)NC(=O)CCC(=O)OC</smiles> is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Val by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibi... |
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside resulting from the formal condensation of 1-hydroxy group of beta-D-glucopyranose with the carboxy group of indole-3-butyric acid. It is a beta-D-glucoside, a monosaccharide derivative, an indol... |
The molecule <smiles>[C@@H]1([C@H](O)[C@H](O)[C@H](O1)CO)N2C=NC(=C2N)C(N[C@H](C(=O)[O-])CC(=O)[O-])=O</smiles> <smiles>[C@@H]1([C@H](O)[C@H](O)[C@H](O1)CO)N2C=NC(=C2N)C(N[C@H](C(=O)[O-])CC(=O)[O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of SAICAr; major species at pH 7... |
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4[C@H]5CC(=O)OC5)O)C)O)O</smiles> is a hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It is a 3beta-hydroxy stero... |
The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CCC=C(C)C</smiles> is a geometric isomer of ubiquinone-10 in which the double bonds at positions 2, 10 and 26 are in the Z conformation. It is a member of ubiquinone... |
The molecule <smiles>C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I</smiles> <smiles>C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I</smiles> is the N-methylglucamine salt of amidotrizoic acid. Both the sodium and the meglumine salts of amid... |
The molecule <smiles>CCOCCCOC(=O)C</smiles> is an acetate ester that is propyl acetate substituted by an ethoxy group at position 3. It is an acetate ester and an ether. |
The molecule <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\C=C\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](O[C@H](C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\C=C\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](O[C@H](C... |
The molecule <smiles>CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C31H43NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite, an analgesic ... |
The molecule <smiles>Nc1cc(Cl)ccc1Cl</smiles> <smiles>Nc1cc(Cl)ccc1Cl</smiles> is A dichloroaniline carrying chloro groups at positions 2 and 5. Its functional parent is 1,4-dichlorobenzene . It is also related to or classified as dichloroaniline . |
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(O)ccc1O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1cc(O)ccc1O</smiles> is A polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group. It is also related to or classified as terpenoid . It i... |
The molecule <smiles>C(CCCCC(=O)O)CCCCO</smiles> is a 10-carbon, omega-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects. It is an omega-hydroxy fatty acid and a med... |
The molecule <smiles>CCC(C1=CC=CC=C1)[NH3+]</smiles> is a primary ammonium ion that is the conjugate acid of 1-phenylpropan-1-amine, obtained from the protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 1-phenylpropan-1-amine. |
The molecule <smiles>CCCCCCCCCC(=O)OCCC</smiles> is a decanoate ester obtained by the formal condensation of carboxy group of decanoic acid with propanol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a propan-1-ol. |
The molecule <smiles>CC1=C(O)C(CO)=C(CO)C=N1</smiles> <smiles>CC1=C(O)C(CO)=C(CO)C=N1</smiles> is A hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is... |
The molecule <smiles>CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCCCO[N+](=O)[O-]</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cycloox... |
The molecule <smiles>N=1C=C(N=C2C1N=C(NC2=O)N)C(O)=O</smiles> <smiles>N=1C=C(N=C2C1N=C(NC2=O)N)C(O)=O</smiles> is 2-Amino-4-hydroxy-6-pteridinecarboxylic acid. Its functional parent is alpha-amino acid . It is a conjugate acid of 2-amino-4-oxo-6-pteridinecarboxylate(1-) . It is also related to or classified as organoni... |
The molecule <smiles>O=C(C1=C(NC(=C1)C2=CC=CC=C2)N3CCCC3)C</smiles> <smiles>O=C(C1=C(NC(=C1)C2=CC=CC=C2)N3CCCC3)C</smiles> is 1-(5-Phenyl-2-pyrrolidin-1-yl-1H-pyrrol-3-yl)ethanone. It has the role of anticoronaviral agent . It is also related to or classified as pyrroles . |
The molecule <smiles>O(C1C(C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)CC2)C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO</smiles> <smiles>O(C1C(C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H]... |
The molecule <smiles>CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1</smiles> is a tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivativ... |
The molecule <smiles>CSCCC(N)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC(O)=O)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NCC(O)=O</smiles> <smiles>CSCCC(N)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NCC(=O)NC(CCCCN)C(=O... |
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=CC=C1)N)O</smiles> is a tripeptide composed of L-phenylalanine, L-arginine, and L-threonine joined in sequence by peptide linkages. It derives from a L-phenylalanine, a L-arginine and a L-threonine. |
The molecule <smiles>C/C=C/1\\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O</smiles> is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl grou... |
The molecule <smiles>CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O</smiles> <smiles>CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O</smiles> is l-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group. It is also related to ... |
The molecule <smiles>CC(=O)C(=O)[C@H](COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (S)-4-hydroxy-2,3-pentanedione-5-yl phosphate. Major structure at pH 7.3. It is a conjugate base of a (2S)-2-hydroxy-3,4-diketopentyl phosphate. |
The molecule <smiles>OC(=O)CCCCCCCCC(O)=O</smiles> <smiles>OC(=O)CCCCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,8-dicarboxy derivative of octane. It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of sebacate . It is a conjugate acid of sebacate... |
The molecule <smiles>CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-14548. It is also related to or classified as lactam . It is also related to or classified as azama... |
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C(=O)[O-])O)C)C</smiles> is a steroid acid anion that is the conjugate base of 4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-carboxyzymosterol. |
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)... |
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of octan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from an octan-1-ol. |
The molecule <smiles>C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is the nucleotide-sugar oxoanion that is the dianion formed from dTDP-4-dehydro-beta-L-rhamnose by loss of two protons from its diphospho group. Intermediate in dTDP-rhamnose biosynt... |
The molecule <smiles>C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4</smiles> is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar... |
End of preview. Expand in Data Studio
README.md exists but content is empty.
- Downloads last month
- 3