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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C20H20ClNO/c21-18-7-5-15(6-8-18)14-22-11-9-16(10-12-22)20-13-17-3-1-2-4-19(17)23-20/h1-8,13,16H,9-12,14H2
ACQJSWKZZFRCRQ-UHFFFAOYSA-N
C1CN(CCC1C2=CC3=CC=CC=C3O2)CC4=CC=C(C=C4)Cl
C20H20ClNO
C1CN(CCC1C2=CC3=CC=CC=C3O2)CC4=CC=C(C=C4)Cl
4-(1-benzofuran-2-yl)-1-[(4-chlorophenyl)methyl]piperidine
4-(1-benzofuran-2-yl)-1-[(4-chlorophenyl)methyl]piperidine
null
null
null
InChI=1S/C32H33N5O3/c38-29-15-16-36(32(40)33-29)37-19-25-17-22(11-14-28(25)31(37)39)18-35-26-12-13-27(35)21-34(20-26)30(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-11,14,17,26-27,30H,12-13,15-16,18-21H2,(H,33,38,40)
ACQLEIPAUGLLGU-UHFFFAOYSA-N
O=C1N(CC2=CC(CN3C4CCC3CN(C4)C(C3=CC=CC=C3)C3=CC=CC=C3)=CC=C12)N1CCC(=O)NC1=O
C32H33N5O3
O=C1N(CC2=CC(CN3C4CCC3CN(C4)C(C3=CC=CC=C3)C3=CC=CC=C3)=CC=C12)N1CCC(=O)NC1=O
1-[6-[(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
1-(5-{[3-(diphenylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl}-1-oxo-2,3-dihydro-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione
null
null
null
InChI=1S/C21H32N2O2/c1-5-8-9-10-11-12-13-17-19(7-3)23-18(6-2)16(4)21(17)25-20(24)14-15-22/h5-14H2,1-4H3
ACQMVSLPMQUTNK-UHFFFAOYSA-N
CCCCCCCCC1=C(CC)N=C(CC)C(C)=C1OC(=O)CC#N
C21H32N2O2
null
null
2,6-diethyl-3-methyl-5-octylpyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C21H19F3N6O3/c1-4-32-18-9-12(22)5-6-13(18)17-10-19(28(2)25-17)33-11-14-15(23)7-8-16(24)20(14)30-21(31)29(3)26-27-30/h5-10H,4,11H2,1-3H3
ACQUKILUMZUYGL-UHFFFAOYSA-N
CCOC1=C(C=CC(F)=C1)C1=NN(C)C(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2F)=C1
C21H19F3N6O3
null
null
1-[2-({[3-(2-ethoxy-4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)-3,6-difluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H25F3N2O4/c23-22(24,25)17-7-5-16(6-8-17)20(28)21(29)26-18-3-1-4-19(15-18)31-12-2-9-27-10-13-30-14-11-27/h1,3-8,15,20,28H,2,9-14H2,(H,26,29)
ACQXTSVIQWAIDM-UHFFFAOYSA-N
C1COCCN1CCCOC2=CC=CC(=C2)NC(=O)C(C3=CC=C(C=C3)C(F)(F)F)O
C22H25F3N2O4
C1COCCN1CCCOC2=CC=CC(=C2)NC(=O)C(C3=CC=C(C=C3)C(F)(F)F)O
2-hydroxy-N-[3-(3-morpholin-4-ylpropoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
2-hydroxy-N-{3-[3-(morpholin-4-yl)propoxy]phenyl}-2-[4-(trifluoromethyl)phenyl]acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0000392","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:000...
{"wo":1,"us":1}
null
InChI=1S/C18H11Cl2FN4O/c1-9-15(11-3-4-14(26-2)23-8-11)17(18(21)25-24-9)16-12(19)5-10(7-22)6-13(16)20/h3-6,8H,1-2H3
ACRBXNDXMZGWHU-UHFFFAOYSA-N
COC1=NC=C(C=C1)C1=C(C)N=NC(F)=C1C1=C(Cl)C=C(C=C1Cl)C#N
C18H11Cl2FN4O
null
null
3,5-dichloro-4-[3-fluoro-5-(6-methoxypyridin-3-yl)-6-methylpyridazin-4-yl]benzonitrile
null
null
null
InChI=1S/C17H24N2O2/c1-11(2)10-19-13(4)18-12(3)17(19)14-7-8-15(20-5)16(9-14)21-6/h7-9,11H,10H2,1-6H3
ACRFMQBQEKVCQH-UHFFFAOYSA-N
CC1=C(N(C(=N1)C)CC(C)C)C2=CC(=C(C=C2)OC)OC
C17H24N2O2
CC1=C(N(C(=N1)C)CC(C)C)C2=CC(=C(C=C2)OC)OC
5-(3,4-dimethoxyphenyl)-2,4-dimethyl-1-(2-methylpropyl)imidazole
5-(3,4-dimethoxyphenyl)-2,4-dimethyl-1-(2-methylpropyl)-1H-imidazole
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0002633","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002327","intermediateNodes":["CHEMONTID:0002310"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C29H26F2N4O3/c30-27(31)20-6-8-21(9-7-20)29-24(19-4-2-1-3-5-19)22(15-33-14-18-10-12-32-13-11-18)26(36)28(29,37)25-23(38-29)16-34-17-35-25/h1-13,16-17,22,24,26-27,33,36-37H,14-15H2/t22-,24-,26-,28+,29+/m1/s1
ACRGNZULCRTADQ-JPYNVMICSA-N
O[C@@H]1[C@H](CNCC2=CC=NC=C2)[C@@H](C2=CC=CC=C2)[C@@]2(OC3=CN=CN=C3[C@]12O)C1=CC=C(C=C1)C(F)F
C29H26F2N4O3
OC1C(CNCC2=CC=NC=C2)C(C2=CC=CC=C2)C2(OC3=CN=CN=C3C12O)C1=CC=C(C=C1)C(F)F
null
(2S,3R,4S,5S,6R)-6-[4-(difluoromethyl)phenyl]-5-phenyl-4-({[(pyridin-4-yl)methyl]amino}methyl)-7-oxa-10,12-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C17H26Br2O3/c1-22-17(21)14-15(20)12-10-8-6-4-2-3-5-7-9-11-13-16(18)19/h10,12-13H,2-9,11,14H2,1H3/b12-10+
ACRGVAKUUDDVSF-ZRDIBKRKSA-N
COC(=O)CC(=O)\C=C\CCCCCCCCCC=C(Br)Br
C17H26Br2O3
null
null
methyl (4E)-16,16-dibromo-3-oxohexadeca-4,15-dienoate
null
null
null
InChI=1S/C11H21N5O3/c1-3-14-8-13(2)11(12-16(17)18)15(9-14)6-10-4-5-19-7-10/h10H,3-9H2,1-2H3
ACRJYCQVNNPSQX-UHFFFAOYSA-N
CCN1CN(C(=N[N+](=O)[O-])N(C1)CC2CCOC2)C
C11H21N5O3
CCN1CN(C(=N[N+](=O)[O-])N(C1)CC2CCOC2)C
N-[5-ethyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
5-ethyl-1-methyl-N-nitro-3-[(oxolan-3-yl)methyl]-1,3,5-triazinan-2-imine
{"alternativeParents":["CHEMONTID:0001967","CHEMONTID:0001152","CHEMONTID:0000375","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002798","intermediateNodes":[...
{"cn":2,"de":1,"ep":1,"jp":1,"us":1}
null
InChI=1S/C12H6F3N5O5/c1-24-11(23)20-7(21)2-6(9(20)22)19-3-5(16-4-19)8-17-10(25-18-8)12(13,14)15/h2-4H,1H3
ACRMUXBABCZOCN-UHFFFAOYSA-N
COC(=O)N1C(=O)C=C(N2C=NC(=C2)C2=NOC(=N2)C(F)(F)F)C1=O
C12H6F3N5O5
null
null
methyl 2,5-dioxo-3-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-imidazol-1-yl}-2,5-dihydro-1H-pyrrole-1-carboxylate
null
null
null
InChI=1S/C18H13FN4O/c19-16-3-1-2-14(15(16)10-24)12-4-5-18-22-17(9-23(18)8-12)13-6-20-11-21-7-13/h1-9,11,24H,10H2
ACRQYZIXMISNIJ-UHFFFAOYSA-N
C1=CC(=C(C(=C1)F)CO)C2=CN3C=C(N=C3C=C2)C4=CN=CN=C4
C18H13FN4O
C1=CC(=C(C(=C1)F)CO)C2=CN3C=C(N=C3C=C2)C4=CN=CN=C4
[2-fluoro-6-(2-pyrimidin-5-ylimidazo[1,2-a]pyridin-6-yl)phenyl]methanol
{2-fluoro-6-[2-(pyrimidin-5-yl)imidazo[1,2-a]pyridin-6-yl]phenyl}methanol
null
{"cn":3,"jp":2,"tw":1,"us":2}
null
InChI=1S/C30H28F3N3O2S2/c1-19-8-10-23(30(31,32)33)17-25(19)35-29(37)36-14-12-21(13-15-36)28-34-26(18-39-28)22-9-11-27(40(2)38)24(16-22)20-6-4-3-5-7-20/h3-11,16-18,21H,12-15H2,1-2H3,(H,35,37)
ACRQZYZJRGGHES-UHFFFAOYSA-N
CC1=CC=C(C=C1NC(=O)N1CCC(CC1)C1=NC(=CS1)C1=CC(C2=CC=CC=C2)=C(C=C1)[S](C)=O)C(F)(F)F
C30H28F3N3O2S2
CC1=CC=C(C=C1NC(=O)N1CCC(CC1)C1=NC(=CS1)C1=CC(C2=CC=CC=C2)=C(C=C1)S(C)=O)C(F)(F)F
null
4-(4-{6-methanesulfinyl-[1,1'-biphenyl]-3-yl}-1,3-thiazol-2-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
null
null
null
InChI=1S/C17H14F3N5O4S/c1-9(26)15-23-24-16(29-15)22-14(27)10-4-5-12(17(18,19)20)11(13(10)30(2)28)8-25-7-3-6-21-25/h3-7H,8H2,1-2H3,(H,22,24,27)
ACRRDFVGISMABT-UHFFFAOYSA-N
CC(=O)C1=NN=C(NC(=O)C2=CC=C(C(CN3C=CC=N3)=C2[S](C)=O)C(F)(F)F)O1
C17H14F3N5O4S
null
null
N-(5-acetyl-1,3,4-oxadiazol-2-yl)-2-methanesulfinyl-3-[(1H-pyrazol-1-yl)methyl]-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C20H26N3O2.3CO.Re/c1-25-19-10-5-4-9-18(19)23-15-13-22(14-16-23)12-6-11-21-20(24)17-7-2-3-8-17;3*1-2;/h2-5,7-10H,6,11-16H2,1H3,(H,21,24);;;;/q-1;;;;+1
ACRRLSMVQYKIPU-UHFFFAOYSA-N
[Re+]1234(C#[O])(C#[O])(C#[O])[CH]5=[CH]1[C-]2([CH]3=[CH]45)C(NCCCN1CCN(CC1)C1=C(OC)C=CC=C1)=O |c:7,13,29,33,35,(4.01,2.83,;6.46,1.42,;7.88,1.42,;1.55,1.42,;.13,1.42,;4.01,,;5.43,,;2.53,6.63,;5.48,6.63,;8.01,8.1,;4.01,10.42,;,8.1,;9.24,8.81,;10.46,8.1,;11.69,8.81,;12.92,8.1,;14.15,8.81,;15.37,8.1,;16.71,8.87,;18.04,8.1...
C23H26N3O5Re
null
null
1,1,1-tris(hydroxymethyl)-2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}carbamoyl)-1-rhenapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-dien-1-ylium-2-uide
null
null
null
InChI=1S/C13H8F9N/c1-6-7-4-2-3-5-8(7)23-9(6)10(14,15)11(16,17)12(18,19)13(20,21)22/h2-5,23H,1H3
ACRSFVDYBBDIBA-UHFFFAOYSA-N
CC1=C(NC2=CC=CC=C12)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
C13H8F9N
CC1=C(NC2=CC=CC=C12)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-indole
3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-indole
{"intermediateNodes":["CHEMONTID:0004196"],"alternativeParents":["CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["3-methylindole","Benzenoid","Substituted pyrrole","Heteroaromatic compound","...
null
null
InChI=1S/C11H8N.3C4H9.Sn/c1-2-5-10(6-3-1)11-7-4-8-12-9-11;3*1-3-4-2;/h1-2,4-9H;3*1,3-4H2,2H3;
ACRSYYPGQYZRMT-UHFFFAOYSA-N
CCCC[Sn](CCCC)(CCCC)C1=CC=CC(=C1)C2=CN=CC=C2
C23H35NSn
CCCC[Sn](CCCC)(CCCC)C1=CC=CC(=C1)C2=CN=CC=C2
tributyl-(3-pyridin-3-ylphenyl)stannane
3-[3-(tributylstannyl)phenyl]pyridine
{"alternativeParents":["CHEMONTID:0004440","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004072","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002317","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
{"ca":2,"de":2,"ep":2,"us":3,"wo":2}
null
InChI=1S/C13H19N3O2S.ClH/c1-2-10-6-16(5-1)7-11(10)18-13-12(14-19-15-13)17-8-9-3-4-9;/h9-11H,1-8H2;1H/t10-,11+;/m0./s1
ACRVLDZEVQIBTE-OGDSCFMUSA-N
Cl.[H][C@]12C[N@](C[C@H]1OC1=NSN=C1OCC1CC1)CCC2
C13H20ClN3O2S
null
null
(1R,5S,6S)-6-{[4-(cyclopropylmethoxy)-1,2,5-thiadiazol-3-yl]oxy}-1-azabicyclo[3.2.1]octane hydrochloride
null
null
null
InChI=1S/2C9H5Cl2FO4.2C6H15N.Ca/c2*10-3-1-4(7(12)5(11)2-3)6(8(13)14)9(15)16;2*1-4-7(5-2)6-3;/h2*1-2,6H,(H,13,14)(H,15,16);2*4-6H2,1-3H3;
ACSAMRBDXFSSIN-UHFFFAOYSA-N
OC(=O)C(C(O)=O)C1=C(F)C(Cl)=CC(Cl)=C1.OC(=O)C(C(O)=O)C1=C(F)C(Cl)=CC(Cl)=C1.CCN(CC)CC.CCN(CC)CC.[Ca]
C30H40CaCl4F2N2O8
null
null
bis(2-(3,5-dichloro-2-fluorophenyl)propanedioic acid) bis(triethylamine) calcium
null
null
null
InChI=1S/C14H12I2O5/c1-14(16)13(15)8(17)7-9(18-2)6-4-5-20-10(6)12(19-3)11(7)21-14/h4-5,13H,1-3H3
ACSFPZGHZSROFF-UHFFFAOYSA-N
COC1=C2OC=CC2=C(OC)C2=C1OC(C)(I)C(I)C2=O
C14H12I2O5
null
null
11,12-diiodo-2,8-dimethoxy-12-methyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-10-one
null
null
null
InChI=1S/C26H23N9O3S/c1-28-20-9-4-3-8-19(20)21-11-10-18(13-29-21)34-14-22-23(30-15-34)25(39(2,36)37)33-35(22)17-7-5-6-16(12-17)24-31-32-26(27)38-24/h3-13,15,28H,14H2,1-2H3,(H2,27,32)
ACSMMGKVRKSOPA-UHFFFAOYSA-N
CNC1=C(C=CC=C1)C1=NC=C(C=C1)N1CC2=C(N=C1)C(=NN2C1=CC(=CC=C1)C1=NN=C(N)O1)[S](C)(=O)=O
C26H23N9O3S
null
null
5-[3-(3-methanesulfonyl-6-{6-[2-(methylamino)phenyl]pyridin-3-yl}-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl)phenyl]-1,3,4-oxadiazol-2-amine
null
null
null
InChI=1S/C28H36F3NOS2/c1-6-20(3)10-8-12-24(7-2)35-26(32-23-16-14-22(15-17-23)28(29,30)31)18-19-34-27-21(4)11-9-13-25(27)33-5/h9,11,13-20,24H,6-8,10,12H2,1-5H3/b19-18+,32-26?
ACSQUAVWXIBIMH-RARHXHMLSA-N
CCC(C)CCCC(CC)SC(\C=C\SC1=C(OC)C=CC=C1C)=NC1=CC=C(C=C1)C(F)(F)F
C28H36F3NOS2
null
null
(2E)-3-[(2-methoxy-6-methylphenyl)sulfanyl]-1-[(7-methylnonan-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H25F2N5O4S/c1-6-33(30,31)18-16(25-15-8-7-13(12(2)3)10-26(15)18)28-20(29)27-11-24-17(32-19(22)23)14(27)9-21(28,4)5/h7-8,10-12,19H,6,9H2,1-5H3
ACSQXDBYBNWWTF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C(C)C)N1C(=O)N2C=NC(OC(F)F)=C2CC1(C)C
C21H25F2N5O4S
null
null
1-(difluoromethoxy)-6-[3-(ethanesulfonyl)-6-(propan-2-yl)imidazo[1,2-a]pyridin-2-yl]-7,7-dimethyl-5H,6H,7H,8H-imidazo[1,5-c]pyrimidin-5-one
null
null
null
InChI=1S/C22H25N3O5S/c1-3-23-20(26)13-24-21(27)16-12-19(17-10-11-25-30-17)31-22(16)29-14-18(28-4-2)15-8-6-5-7-9-15/h5-12,18H,3-4,13-14H2,1-2H3,(H,23,26)(H,24,27)
ACSSWAOJMDSVDT-UHFFFAOYSA-N
CCNC(=O)CNC(=O)C1=C(OCC(OCC)C2=CC=CC=C2)SC(=C1)C1=CC=NO1
C22H25N3O5S
null
null
2-{[2-(2-ethoxy-2-phenylethoxy)-5-(1,2-oxazol-5-yl)thiophen-3-yl]formamido}-N-ethylacetamide
null
null
null
InChI=1S/C57H74N14O10/c1-31(2)21-45(57(81)71-29-36-16-10-9-15-35(36)24-46(71)50(60)74)69-55(79)44(25-38-27-61-30-64-38)66-48(73)28-63-56(80)49(32(3)4)70-51(75)33(5)65-54(78)43(23-37-26-62-41-18-12-11-17-39(37)41)68-53(77)42(19-20-47(59)72)67-52(76)40(58)22-34-13-7-6-8-14-34/h6-18,26-27,30-33,40,42-46,49,62H,19-25,28-29...
ACSVJEQICQCRQU-WFQHPHTQSA-N
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC6=CC=CC=C6)N
C57H74N14O10
CC(C)CC(C(=O)N1CC2=CC=CC=C2CC1C(=O)N)NC(=O)C(CC3=CN=CN3)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CC6=CC=CC=C6)N
(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-...
null
{"alternativeParents":["CHEMONTID:0004321","CHEMONTID:0004311","CHEMONTID:0004315","CHEMONTID:0004329","CHEMONTID:0004310","CHEMONTID:0001189","CHEMONTID:0000183","CHEMONTID:0002309","CHEMONTID:0004314","CHEMONTID:0002955","CHEMONTID:0004196","CHEMONTID:0000188","CHEMONTID:0003899","CHEMONTID:0002257","CHEMONTID:000109...
null
null
InChI=1S/C31H26N6O4S/c1-41-18-21-5-4-7-25-28(21)36-37(23-14-11-20-15-16-34-30(32)26(20)17-23)29(25)31(38)35-22-12-9-19(10-13-22)24-6-2-3-8-27(24)42(33,39)40/h2-17H,18H2,1H3,(H2,32,34)(H,35,38)(H2,33,39,40)
ACSWSHFFFGFRDO-UHFFFAOYSA-N
COCC1=CC=CC2=C(N(N=C12)C1=CC2=C(C=CN=C2N)C=C1)C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C31H26N6O4S
null
null
2-(1-aminoisoquinolin-7-yl)-7-(methoxymethyl)-N-{2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-2H-indazole-3-carboxamide
null
null
null
InChI=1S/C11H13BrN2/c1-7(2)11-13-9-5-4-8(12)6-10(9)14(11)3/h4-7H,1-3H3
ACTFWLPLHGIUBU-UHFFFAOYSA-N
CC(C)C1=NC2=CC=C(Br)C=C2N1C
C11H13BrN2
CC(C)C1=NC2=C(N1C)C=C(C=C2)Br
6-bromo-1-methyl-2-propan-2-ylbenzimidazole
6-bromo-1-methyl-2-(propan-2-yl)-1H-1,3-benzodiazole
{"alternativeParents":["CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000294","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
{"jp":1,"tw":1,"us":2,"wo":1}
null
InChI=1S/C21H29NO3/c1-6-25-21(23)20(22-24-5)13-19-12-18(10-7-14(19)2)16(4)15(3)11-17-8-9-17/h7,10,12,17H,6,8-9,11,13H2,1-5H3/b16-15+,22-20+
ACTGSEZMPDQYDG-IVTSABKGSA-N
CCOC(=O)C(\CC1=CC(=CC=C1C)C(\C)=C(/C)CC1CC1)=N\OC
C21H29NO3
null
null
ethyl (2E)-3-{5-[(2E)-4-cyclopropyl-3-methylbut-2-en-2-yl]-2-methylphenyl}-2-(methoxyimino)propanoate
null
null
null
InChI=1S/C19H21ClFNS/c1-5-23-18-12-22-9-8-14(18)17(21)11-13-6-7-15(16(20)10-13)19(2,3)4/h6-12H,5H2,1-4H3
ACTIXKPPMVSFRB-UHFFFAOYSA-N
CCSC1=CN=CC=C1C(F)=CC1=CC(Cl)=C(C=C1)C(C)(C)C
C19H21ClFNS
null
null
4-[2-(4-tert-butyl-3-chlorophenyl)-1-fluoroethenyl]-3-(ethylsulfanyl)pyridine
null
null
null
InChI=1S/C17H15ClFN3O2/c1-21-10-15(11-5-4-6-12(19)9-11)22(17(21)24)16(23)20-14-8-3-2-7-13(14)18/h2-9,15H,10H2,1H3,(H,20,23)
ACTJCDMMXUIYTN-UHFFFAOYSA-N
CN1CC(N(C(=O)NC2=C(Cl)C=CC=C2)C1=O)C1=CC(F)=CC=C1
C17H15ClFN3O2
null
null
N-(2-chlorophenyl)-5-(3-fluorophenyl)-3-methyl-2-oxoimidazolidine-1-carboxamide
null
null
null
InChI=1S/C26H25N5O4/c1-16-8-9-18(29-25(32)17-13-22(33-2)24(35-4)23(14-17)34-3)15-21(16)31-26-28-12-10-20(30-26)19-7-5-6-11-27-19/h5-15H,1-4H3,(H,29,32)(H,28,30,31)
ACTMUYRYQXJPRV-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1OC)C(=O)NC1=CC(NC2=NC=CC(=N2)C2=CC=CC=N2)=C(C)C=C1
C26H25N5O4
COC1=CC(=CC(OC)=C1OC)C(=O)NC1=CC(NC2=NC=CC(=N2)C2=CC=CC=N2)=C(C)C=C1
3,4,5-trimethoxy-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide
3,4,5-trimethoxy-N-(4-methyl-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}phenyl)benzamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0003965","CHEMONTID:0000284","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0002451","CHEMONTID:000413...
{"ca":2,"de":1,"ep":1,"wo":1}
null
InChI=1S/C39H38F3N3O9S2/c1-50-32-21-26(7-11-30(32)54-31-22-27(24-43)6-10-29(31)39(40,41)42)23-34-37(48)45(38(49)56-34)14-16-52-18-20-53-19-17-51-15-2-3-25-4-8-28(9-5-25)55-33-12-13-35(46)44-36(33)47/h4-11,21-23,33H,2-3,12-20H2,1H3,(H,44,46,47)
ACTOXNDDWJOGOA-UHFFFAOYSA-N
COC1=C(OC2=C(C=CC(=C2)C#N)C(F)(F)F)C=CC(C=C2SC(=O)N(CCOCCOCCOCCCC3=CC=C(SC4CCC(=O)NC4=O)C=C3)C2=O)=C1
C39H38F3N3O9S2
null
null
3-(4-{[3-(2-{2-[2-(3-{4-[(2,6-dioxopiperidin-3-yl)sulfanyl]phenyl}propoxy)ethoxy]ethoxy}ethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenoxy)-4-(trifluoromethyl)benzonitrile
null
null
null
InChI=1S/C15H17N5/c1-20(2)13-8-6-12(7-9-13)11-18-19-15(16)14-5-3-4-10-17-14/h3-11H,1-2H3,(H2,16,19)
ACTOXZZNIUSRNP-UHFFFAOYSA-N
CN(C)C1=CC=C(C=NNC(=N)C2=CC=CC=N2)C=C1
C15H17N5
CN(C)C1=CC=C(C=NNC(=N)C2=CC=CC=N2)C=C1
null
N-({[4-(dimethylamino)phenyl]methylidene}amino)pyridine-2-carboximidamide
null
null
null
InChI=1S/C15H25NO.ClH/c1-3-7-14-12(2)10-13(15(14)17)11-16-8-5-4-6-9-16;/h13H,3-11H2,1-2H3;1H
ACTQFVKAAUTVHV-UHFFFAOYSA-N
CCCC1=C(CC(C1=O)CN2CCCCC2)C.Cl
C15H26ClNO
CCCC1=C(CC(C1=O)CN2CCCCC2)C.Cl
3-methyl-5-(piperidin-1-ylmethyl)-2-propylcyclopent-2-en-1-one;hydrochloride
3-methyl-5-[(piperidin-1-yl)methyl]-2-propylcyclopent-2-en-1-one hydrochloride
null
{"us":1}
null
InChI=1S/C22H31Cl3N2O7S/c1-4-5-6-7-8-9-10-11-12-31-22(29)34-21(20(35)27(2)30-3)33-17(28)14-32-19-16(24)13-15(23)18(25)26-19/h13,21H,4-12,14H2,1-3H3
ACTSXKRJXZRMOU-UHFFFAOYSA-N
CCCCCCCCCCOC(=O)OC(OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1)C(=S)N(C)OC
C22H31Cl3N2O7S
null
null
{[(decyloxy)carbonyl]oxy}[methoxy(methyl)carbamothioyl]methyl 2-[(3,5,6-trichloropyridin-2-yl)oxy]acetate
null
null
null
InChI=1S/C25H29F6NO3/c1-5-18-15(3)32-21(19(6-2)22(18)35-23(33)34-4)11-9-7-8-10-16-12-13-17(24(26,27)28)14-20(16)25(29,30)31/h12-14H,5-11H2,1-4H3
ACTWJCJGXQWKGY-UHFFFAOYSA-N
CCC1=C(OC(=O)OC)C(CC)=C(CCCCCC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F)N=C1C
C25H29F6NO3
null
null
2-{5-[2,4-bis(trifluoromethyl)phenyl]pentyl}-3,5-diethyl-6-methylpyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C35H41ClF3N4O11P/c1-33(2,3)30(45)50-20-52-55(48,53-21-51-31(46)34(4,5)6)16-15-49-19-41-29(44)28-18-25(13-14-40-28)54-24-10-7-22(8-11-24)42-32(47)43-23-9-12-27(36)26(17-23)35(37,38)39/h7-14,17-18H,15-16,19-21H2,1-6H3,(H,41,44)(H2,42,43,47)
ACTXHLYMSCSNDF-UHFFFAOYSA-N
CC(C)(C)C(=O)OCO[P](=O)(CCOCNC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=CC=N1)OCOC(=O)C(C)(C)C
C35H41ClF3N4O11P
null
null
[({2-[({4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridin-2-yl}formamido)methoxy]ethyl}({[(2,2-dimethylpropanoyl)oxy]methoxy})phosphoryl)oxy]methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C35H54N6O8S/c1-35(2,3)49-34(45)40-29(21-26-12-8-5-9-13-26)32(43)39-30(22-27-23-36-24-37-27)33(44)38-28(20-25-10-6-4-7-11-25)31(42)14-19-50(46,47)41-15-17-48-18-16-41/h5,8-9,12-13,23-25,28-31,42H,4,6-7,10-11,14-22H2,1-3H3,(H,36,37)(H,38,44)(H,39,43)(H,40,45)
ACTXUXBQTHAVCH-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1CCCCC1)C(O)CC[S](=O)(=O)N1CCOCC1
C35H54N6O8S
null
null
tert-butyl N-{1-[(1-{[1-cyclohexyl-3-hydroxy-5-(morpholine-4-sulfonyl)pentan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl)carbamoyl]-2-phenylethyl}carbamate
null
null
null
InChI=1S/C25H23Cl3F2N4S/c1-24(2,3)9-5-6-18-7-8-22(35-18)23(25(29,30)16-12-31-15-32-13-16)33-34(4)14-19-20(27)10-17(26)11-21(19)28/h7-8,10-13,15H,9,14H2,1-4H3
ACTYMJCUEDOEPU-UHFFFAOYSA-N
CN(CC1=C(Cl)C=C(Cl)C=C1Cl)N=C(C1=CC=C(S1)C#CCC(C)(C)C)C(F)(F)C1=CN=CN=C1
C25H23Cl3F2N4S
null
null
5-{2-[5-(4,4-dimethylpent-1-yn-1-yl)thiophen-2-yl]-1,1-difluoro-2-{2-methyl-2-[(2,4,6-trichlorophenyl)methyl]hydrazin-1-ylidene}ethyl}pyrimidine
null
null
null
InChI=1S/C29H38FNO2S2/c1-20(2)21-10-16-24(17-11-21)35-27(18-19-34-28-25(30)8-7-9-26(28)32-6)31-22-12-14-23(15-13-22)33-29(3,4)5/h7-9,12-15,18-21,24H,10-11,16-17H2,1-6H3/b19-18+,31-27?
ACUGZOBIRIGVNZ-KMMCKLHSSA-N
COC1=C(S\C=C\C(SC2CCC(CC2)C(C)C)=NC2=CC=C(OC(C)(C)C)C=C2)C(F)=CC=C1
C29H38FNO2S2
null
null
(2E)-N-[4-(tert-butoxy)phenyl]-3-[(2-fluoro-6-methoxyphenyl)sulfanyl]-1-{[4-(propan-2-yl)cyclohexyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C24H16Cl2F3NO2/c25-15-6-4-14(5-7-15)24(31)32-11-10-17(19-2-1-3-21(26)23(19)29)20(13-30)18-9-8-16(27)12-22(18)28/h1-9,12,17,20H,10-11H2/t17-,20-/m1/s1
ACUHHVPBZCXWPJ-YLJYHZDGSA-N
FC1=CC(F)=C(C=C1)[C@H](C#N)[C@H](CCOC(=O)C1=CC=C(Cl)C=C1)C1=C(F)C(Cl)=CC=C1
C24H16Cl2F3NO2
null
null
(3S,4R)-3-(3-chloro-2-fluorophenyl)-4-cyano-4-(2,4-difluorophenyl)butyl 4-chlorobenzoate
null
null
null
InChI=1S/C16H10FIN4O2/c1-2-5-23-13-9-21-22(10-13)14-4-3-11(17)6-15(14)24-16-19-7-12(18)8-20-16/h1,3-4,6-10H,5H2
ACUHRAKFJKWFBZ-UHFFFAOYSA-N
FC1=CC(OC2=NC=C(I)C=N2)=C(C=C1)N1C=C(OCC#C)C=N1
C16H10FIN4O2
null
null
2-{5-fluoro-2-[4-(prop-2-yn-1-yloxy)-1H-pyrazol-1-yl]phenoxy}-5-iodopyrimidine
null
null
null
InChI=1S/C30H35F/c1-3-5-7-22-8-11-24(12-9-22)28-18-19-29(30(31)21-28)26-16-14-25(15-17-26)27-13-10-23(20-27)6-4-2/h8-9,11-12,14-19,21,23,27H,3-7,10,13,20H2,1-2H3
ACUKNTAJPZRYOW-UHFFFAOYSA-N
CCCCC1=CC=C(C=C1)C1=CC(F)=C(C=C1)C1=CC=C(C=C1)C1CCC(CCC)C1
C30H35F
CCCCC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC=C(C=C3)C4CCC(C4)CCC)F
4-(4-butylphenyl)-2-fluoro-1-[4-(3-propylcyclopentyl)phenyl]benzene
4-(4-butylphenyl)-2-fluoro-4'-(3-propylcyclopentyl)-1,1'-biphenyl
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001517","CHEMONTID:0004522","CHEMONTID:0004150"],"substituents":["Para-terphenyl","Biphenyl","Halobenzene","Fluorobenzene","Aryl halide","Aryl fluoride","Hydrofluorocarbon","Hydrocarbon derivative","Org...
{"us":2}
null
InChI=1S/C20H15BrClF3N2O2/c21-15-8-27-7-14(20(15)25)13(6-26)12(5-18(28)29-9-10-1-2-10)19-16(23)3-11(22)4-17(19)24/h3-4,7-8,10,12-13H,1-2,5,9H2/t12-,13-/m0/s1
ACUSTFYAGWDCEO-NVHKGDCHSA-N
FC1=CC(Cl)=CC(F)=C1[C@@H](CC(=O)OCC1CC1)[C@H](C#N)C1=CN=CC(Br)=C1F
C20H15BrClF3N2O2
null
null
cyclopropylmethyl (3S,4S)-4-(5-bromo-4-fluoropyridin-3-yl)-3-(4-chloro-2,6-difluorophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C20H20F2N4O5S/c1-3-31-20(28)12-5-6-14-23-17(19(26(14)11-12)32(29,30)4-2)25-10-9-24-8-7-13(16(21)22)15(24)18(25)27/h5-8,11,16H,3-4,9-10H2,1-2H3
ACUXBKFCOXSKHU-UHFFFAOYSA-N
CCOC(=O)C1=CN2C(C=C1)=NC(N1CCN3C=CC(C(F)F)=C3C1=O)=C2[S](=O)(=O)CC
C20H20F2N4O5S
null
null
ethyl 2-[8-(difluoromethyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(ethanesulfonyl)imidazo[1,2-a]pyridine-6-carboxylate
null
null
null
InChI=1S/C11H7BrClN5/c1-6-15-9(13)8(12)11-16-10(17-18(6)11)7-2-4-14-5-3-7/h2-5H,1H3
ACUXEDKCNNTARZ-UHFFFAOYSA-N
CC1=NC(=C(C2=NC(=NN12)C3=CC=NC=C3)Br)Cl
C11H7BrClN5
CC1=NC(=C(C2=NC(=NN12)C3=CC=NC=C3)Br)Cl
8-bromo-7-chloro-5-methyl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidine
4-{8-bromo-7-chloro-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}pyridine
{"alternativeParents":["CHEMONTID:0001443","CHEMONTID:0001893","CHEMONTID:0001030","CHEMONTID:0001029","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003319","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C13H13F3/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14,15)16/h2-3,5-10H,4H2,1H3/b3-2+,6-5+
ACVIWYKDLJMGCU-ZIMISOLQSA-N
C/C=C/C/C=C/C1=CC=C(C=C1)C(F)(F)F
C13H13F3
CC=CCC=CC1=CC=C(C=C1)C(F)(F)F
1-[(1E,4E)-hexa-1,4-dienyl]-4-(trifluoromethyl)benzene
1-[(1E,4E)-hexa-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0001517","CHEMONTID:0004522","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0004551","substituents":["Tri...
null
null
InChI=1S/C32H28N2O5/c1-37-24-13-20(16-34)14-25-27(24)31(36)29(35)28(30(17-38-18-30)22-11-12-22)26(21-5-3-2-4-6-21)32(31,39-25)23-9-7-19(15-33)8-10-23/h2-10,13-14,22,26,28-29,35-36H,11-12,17-18H2,1H3/t26-,28-,29-,31+,32+/m1/s1
ACVLVLFZQRYLFI-IRSGKVIYSA-N
COC1=C2C(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)C2(COC2)C2CC2)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=CC(=C1)C#N
C32H28N2O5
null
null
(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-(3-cyclopropyloxetan-3-yl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-10-carbonitrile
null
null
null
InChI=1S/C28H31N5O3S2/c1-36-26-18-21(38(30,34)35)9-10-24(26)31-15-3-6-27-22(11-14-29)23-4-2-5-25(28(23)37-27)32-19-12-16-33(17-13-19)20-7-8-20/h2,4-5,9-10,18-20,31-32H,7-8,11-13,15-17H2,1H3,(H2,30,34,35)
ACVMCZHZXQLJIU-UHFFFAOYSA-N
COC1=C(C=CC(=C1)S(=O)(=O)N)NCC#CC2=C(C3=C(S2)C(=CC=C3)NC4CCN(CC4)C5CC5)CC#N
C28H31N5O3S2
COC1=C(C=CC(=C1)S(=O)(=O)N)NCC#CC2=C(C3=C(S2)C(=CC=C3)NC4CCN(CC4)C5CC5)CC#N
4-[3-[3-(cyanomethyl)-7-[(1-cyclopropylpiperidin-4-yl)amino]-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide
4-({3-[3-(cyanomethyl)-7-[(1-cyclopropylpiperidin-4-yl)amino]-1-benzothiophen-2-yl]prop-2-yn-1-yl}amino)-3-methoxybenzene-1-sulfonamide
null
null
null
InChI=1S/C21H24F3N5O2/c1-20(2,3)10-14(25)18(30)28-16-6-5-12(19(29-16)31-4)11-7-8-26-17-13(11)9-15(27-17)21(22,23)24/h5-9,14H,10,25H2,1-4H3,(H,26,27)(H,28,29,30)/t14-/m1/s1
ACVPRUKEQSJMCO-CQSZACIVSA-N
CC(C)(C)C[C@H](C(=O)NC1=NC(=C(C=C1)C2=C3C=C(NC3=NC=C2)C(F)(F)F)OC)N
C21H24F3N5O2
CC(C)(C)CC(C(=O)NC1=NC(=C(C=C1)C2=C3C=C(NC3=NC=C2)C(F)(F)F)OC)N
(2R)-2-amino-N-[6-methoxy-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-yl]-4,4-dimethylpentanamide
(2R)-2-amino-N-{6-methoxy-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-yl}-4,4-dimethylpentanamide
null
null
null
InChI=1S/C114H194N32O36S/c1-16-58(10)88(109(177)138-76(50-82(121)154)103(171)139-78(53-147)105(173)133-72(113(181)182)28-23-44-124-114(122)123)142-97(165)67(27-19-22-43-117)131-106(174)79-29-24-45-146(79)112(180)91(62(14)150)145-104(172)77(51-85(158)159)136-96(164)70(36-39-84(156)157)130-101(169)73(47-54(2)3)135-95(163...
ACVRBKYNSINRKB-DQMFJPKNSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1...
C114H194N32O36S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S,3R)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-4-(methylsulfanyl)butanami...
null
null
null
InChI=1S/C20H23NO2/c1-12(2)16-6-5-7-17(13(3)4)19(16)21-11-14-10-15(22)8-9-18(14)20(21)23/h5-10,12-13,22H,11H2,1-4H3
ACVRNKNEPSOPRH-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1N1CC2=CC(O)=CC=C2C1=O
C20H23NO2
null
null
2-[2,6-bis(propan-2-yl)phenyl]-5-hydroxy-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C70H103N15O24/c1-11-35(6)56(83-64(102)48-18-15-27-85(48)69(107)43(71)23-25-51(90)91)67(105)82-54(33(2)3)65(103)73-32-50(89)75-37(8)59(97)77-44(24-26-52(92)93)61(99)84-57(39(10)86)68(106)79-45(28-40-16-13-12-14-17-40)62(100)78-46(29-41-19-21-42(87)22-20-41)63(101)81-55(34(4)5)66(104)80-47(30-53(94)95)60(98)72-3...
ACVXWQHPKMUFOH-VKOAVJNRSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
C70H103N15O24
null
null
(4S)-4-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-methylbutanamido]acetamido}propanamido]-4-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-[({[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}...
null
null
null
InChI=1S/C17H12F3NO3/c18-17(19,20)12-6-4-10(5-7-12)8-11-2-1-3-13-14(11)9-15(22)21(24)16(13)23/h1-7,24H,8-9H2
ACVZLWTZSVQONQ-UHFFFAOYSA-N
C1C2=C(C=CC=C2C(=O)N(C1=O)O)CC3=CC=C(C=C3)C(F)(F)F
C17H12F3NO3
O=C1Cc2c(Cc3ccc(C(F)(F)F)cc3)cccc2C(=O)N1O
2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
2-hydroxy-5-{[4-(trifluoromethyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-1,3-dione
null
null
null
InChI=1S/C12H18O2/c1-5-12(6-7-12)11(9(2)3)8-14-10(4)13/h5,11H,1-2,6-8H2,3-4H3
ACWKXTFKFYMDBR-UHFFFAOYSA-N
CC(=C)C(COC(=O)C)C1(CC1)C=C
C12H18O2
CC(=C)C(COC(=O)C)C1(CC1)C=C
[2-(1-ethenylcyclopropyl)-3-methylbut-3-enyl] acetate
2-(1-ethenylcyclopropyl)-3-methylbut-3-en-1-yl acetate
null
null
null
InChI=1S/C24H25FN4O3/c25-20-8-9-21(26-13-20)17-32-22-12-24(31)29(27-14-22)16-23(30)19-6-4-18(5-7-19)15-28-10-2-1-3-11-28/h4-9,12-14H,1-3,10-11,15-17H2
ACWLQWIXSWQCKR-UHFFFAOYSA-N
FC1=CC=C(COC2=CC(=O)N(CC(=O)C3=CC=C(CN4CCCCC4)C=C3)N=C2)N=C1
C24H25FN4O3
FC1=CC=C(COC2=CC(=O)N(CC(=O)C3=CC=C(CN4CCCCC4)C=C3)N=C2)N=C1
5-[(5-fluoropyridin-2-yl)methoxy]-2-[2-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]pyridazin-3-one
5-[(5-fluoropyridin-2-yl)methoxy]-2-(2-oxo-2-{4-[(piperidin-1-yl)methyl]phenyl}ethyl)-2,3-dihydropyridazin-3-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004298","CHEMONTID:0000185","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000208","CHEMONTID:0000089","CHEMONTID:0001031","CHEMONTID:0003891","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:000...
{"jp":2,"wo":1,"ep":3,"ca":1,"us":2}
null
InChI=1S/C18H20F4N4O3/c1-3-25-26(9-18(20,21)22)13-6-14(27)12-4-10(19)5-15(16(12)13)29-17-23-7-11(28-2)8-24-17/h4-5,7-8,13-14,25,27H,3,6,9H2,1-2H3
ACWMZPJOQUBLTD-UHFFFAOYSA-N
CCNN(CC(F)(F)F)C1CC(O)C2=CC(F)=CC(OC3=NC=C(OC)C=N3)=C12
C18H20F4N4O3
CCNN(CC(F)(F)F)C1CC(O)C2=CC(F)=CC(OC3=NC=C(OC)C=N3)=C12
null
3-[2-ethyl-1-(2,2,2-trifluoroethyl)hydrazin-1-yl]-6-fluoro-4-[(5-methoxypyrimidin-2-yl)oxy]-2,3-dihydro-1H-inden-1-ol
null
null
null
InChI=1S/C17H12ClF3N4O3S2/c1-2-30(27,28)16-14(22-13-7-9(18)5-6-24(13)16)25-15(26)11-8-10(29-17(19,20)21)3-4-12(11)23-25/h3-8,23H,2H2,1H3
ACWNJFQNBBTRAF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Cl)C=CN12)N1NC2=CC=C(SC(F)(F)F)C=C2C1=O
C17H12ClF3N4O3S2
null
null
2-[7-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-5-[(trifluoromethyl)sulfanyl]-2,3-dihydro-1H-indazol-3-one
null
null
null
InChI=1S/C21H24N6O2/c1-13-6-7-15(9-17(13)11-24-21(28)22-3)19-25-14(2)27(26-19)18-10-16-5-4-8-29-20(16)23-12-18/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H2,22,24,28)
ACWQGKBNUSBHTM-UHFFFAOYSA-N
CNC(=O)NCC1=C(C)C=CC(=C1)C1=NN(C(C)=N1)C1=CN=C2OCCCC2=C1
C21H24N6O2
null
null
3-methyl-1-{[2-methyl-5-(5-methyl-1-{2H,3H,4H-pyrano[2,3-b]pyridin-6-yl}-1H-1,2,4-triazol-3-yl)phenyl]methyl}urea
null
null
null
InChI=1S/C77H97N34O44P7/c78-46-1-4-104(75(117)95-46)50-8-31(38(15-112)141-50)149-157(122,123)135-17-40-32(9-51(143-40)105-5-2-47(79)96-76(105)118)150-158(124,125)136-18-41-33(10-52(144-41)106-6-3-48(80)97-77(106)119)151-159(126,127)137-20-43-35(12-54(146-43)108-26-91-58-63(82)87-24-89-65(58)108)153-160(128,129)139-21-4...
ACWRCIZZYUJCFQ-CSCWZNHUSA-N
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N2C=CC(N)=NC2=O)N2C=CC(N)...
C77H97N34O44P7
null
null
{[(2R,3S,5R)-2-{[({[(2R,3S,5R)-2-{[({[(2R,3S,5R)-2-{[({[(2R,3S,5R)-2-{[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-{[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-{[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxo...
null
null
null
InChI=1S/C50H79N15O15/c1-3-27(2)40(63-44(74)32(24-39(69)70)60-43(73)31(23-37(53)67)59-41(71)29(52)14-7-8-18-51)46(76)62-34(26-66)47(77)65-21-11-17-36(65)48(78)64-20-10-16-35(64)45(75)57-25-38(68)58-30(15-9-19-56-50(54)55)42(72)61-33(49(79)80)22-28-12-5-4-6-13-28/h4-6,12-13,27,29-36,40,66H,3,7-11,14-26,51-52H2,1-2H3,(H2...
ACWRYRJPTJUFRP-MWHZAZASSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C50H79N15O15
null
null
(3S)-3-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-[({[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-3-[(2S)-3-carbamoyl-2-[(2S)-2,6-diaminohexanamido]propanamido]propanoi...
null
null
null
InChI=1S/C25H32N2O4/c1-17-20(22(28)27(5)30-6)25(18-13-9-7-10-14-18,19-15-11-8-12-16-19)26-21(17)23(29)31-24(2,3)4/h7-17,20-21,26H,1-6H3/t17-,20+,21-/m0/s1
ACWSLOSYMRNCJA-WMQCIHAUSA-N
CON(C)C(=O)[C@H]1[C@H](C)[C@H](NC1(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OC(C)(C)C
C25H32N2O4
null
null
tert-butyl (2S,3S,4S)-4-[methoxy(methyl)carbamoyl]-3-methyl-5,5-diphenylpyrrolidine-2-carboxylate
null
null
null
InChI=1S/C20H20F3N5O4S/c1-28(16-5-3-2-4-6-16)33(29,30)12-11-31-26-17(24)13-14-7-9-15(10-8-14)18-25-19(32-27-18)20(21,22)23/h2-10H,11-13H2,1H3,(H2,24,26)
ACWSNWAMXIRVMW-UHFFFAOYSA-N
CN(C1=CC=CC=C1)[S](=O)(=O)CCONC(=N)CC1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F
C20H20F3N5O4S
null
null
N-{2-[methyl(phenyl)sulfamoyl]ethoxy}-2-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}ethanimidamide
null
null
null
InChI=1S/C12H16N4OS/c1-3-15-10-8(11(17)16(4-2)12(15)18)13-9(14-10)7-5-6-7/h7H,3-6H2,1-2H3,(H,13,14)
ACWXFOSPWQTZAZ-UHFFFAOYSA-N
CCN1C2=C(NC(=N2)C2CC2)C(=O)N(CC)C1=S
C12H16N4OS
CCN1C2=C(C(=O)N(C1=S)CC)NC(=N2)C3CC3
8-cyclopropyl-1,3-diethyl-2-sulfanylidene-7H-purin-6-one
8-cyclopropyl-1,3-diethyl-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one
null
{"ep":1,"us":2,"wo":1}
null
InChI=1S/C13H13Cl2N3O3/c14-10-4-3-8(6-11(10)15)16-5-1-2-9-7-12(18-21-9)13(19)17-20/h3-4,6-7,16,20H,1-2,5H2,(H,17,19)
ACXKCGCSKDGOLV-UHFFFAOYSA-N
C1=CC(=C(C=C1NCCCC2=CC(=NO2)C(=O)NO)Cl)Cl
C13H13Cl2N3O3
C1=CC(=C(C=C1NCCCC2=CC(=NO2)C(=O)NO)Cl)Cl
5-[3-(3,4-dichloroanilino)propyl]-N-hydroxy-1,2-oxazole-3-carboxamide
5-{3-[(3,4-dichlorophenyl)amino]propyl}-N-hydroxy-1,2-oxazole-3-carboxamide
null
null
null
InChI=1S/C10H13N3O3/c1-3-16-9(14)5-4-7-10(11)13-8(15-2)6-12-7/h4-6H,3H2,1-2H3,(H2,11,13)/b5-4+
ACXKJFPMOURHSC-SNAWJCMRSA-N
CCOC(=O)/C=C/C1=NC=C(N=C1N)OC
C10H13N3O3
CCOC(=O)C=CC1=NC=C(N=C1N)OC
ethyl (E)-3-(3-amino-5-methoxypyrazin-2-yl)prop-2-enoate
ethyl (2E)-3-(3-amino-5-methoxypyrazin-2-yl)prop-2-enoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0001694","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0003626","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"no":1,"sg":1,"jp":3,"ep":2,"ca":2,"us":4}
null
InChI=1S/C20H25BrO4/c1-11-4-13(3)19(15(21)5-11)20-16(22)6-14(7-17(20)23)8-18-24-9-12(2)10-25-18/h4-5,12,14,18,22H,6-10H2,1-3H3
ACXKLFRRINLDPF-UHFFFAOYSA-N
CC1COC(CC2CC(O)=C(C(=O)C2)C2=C(Br)C=C(C)C=C2C)OC1
C20H25BrO4
null
null
2-(2-bromo-4,6-dimethylphenyl)-3-hydroxy-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohex-2-en-1-one
null
null
null
InChI=1S/C29H25ClF6N4O4S/c1-15-11-17(13-40-23-12-18(28(31,32)33)8-10-22(23)39-27(40)29(34,35)36)7-9-21(15)38-25(41)19-5-4-6-20(30)24(19)26(42)37-16(2)14-45(3,43)44/h4-12,16H,13-14H2,1-3H3,(H,37,42)(H,38,41)/t16-/m0/s1
ACXKUGAGXYFJOG-INIZCTEOSA-N
C[C@@H](C[S](C)(=O)=O)NC(=O)C1=C(C=CC=C1Cl)C(=O)NC1=C(C)C=C(CN2C3=CC(=CC=C3N=C2C(F)(F)F)C(F)(F)F)C=C1
C29H25ClF6N4O4S
null
null
N1-(4-{[2,6-bis(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]methyl}-2-methylphenyl)-3-chloro-N2-[(2S)-1-methanesulfonylpropan-2-yl]benzene-1,2-dicarboxamide
null
null
null
InChI=1S/C27H19F2N7O/c1-14-24(33-13-32-14)16-3-6-23(21(29)10-16)34-27(37)25-20-11-17(28)4-7-22(20)35-36(25)18-5-2-15-8-9-31-26(30)19(15)12-18/h2-13H,1H3,(H2,30,31)(H,32,33)(H,34,37)
ACXOXWJOTGOPCI-UHFFFAOYSA-N
CC1=C(NC=N1)C1=CC(F)=C(NC(=O)C2=C3C=C(F)C=CC3=NN2C2=CC3=C(C=CN=C3N)C=C2)C=C1
C27H19F2N7O
null
null
2-(1-aminoisoquinolin-7-yl)-5-fluoro-N-[2-fluoro-4-(4-methyl-1H-imidazol-5-yl)phenyl]-2H-indazole-3-carboxamide
null
null
null
InChI=1S/C34H26N2/c1-24-11-10-12-25(2)34(24)28-21-22-30-29-16-7-9-18-32(29)36(33(30)23-28)35-31-17-8-6-15-27(31)20-19-26-13-4-3-5-14-26/h3-18,21-23,35H,1-2H3
ACXPLFQKNOQJAF-UHFFFAOYSA-N
CC1=CC=CC(C)=C1C1=CC=C2C(=C1)N(NC1=C(C=CC=C1)C#CC1=CC=CC=C1)C1=CC=CC=C21
C34H26N2
null
null
2-(2,6-dimethylphenyl)-N-[2-(2-phenylethynyl)phenyl]-9H-carbazol-9-amine
null
null
null
InChI=1S/C23H22FN5O4/c1-6-15-8-7-9-19(29-22(31)28(5)25-26-29)16(15)13-32-20-11-18(24)17(10-14(20)2)23(3)27(4)12-21(30)33-23/h1,7-11H,12-13H2,2-5H3
ACXQRCNZLFUQAP-UHFFFAOYSA-N
CN1CC(=O)OC1(C)C1=CC(C)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1F
C23H22FN5O4
null
null
1-(2-{[4-(2,3-dimethyl-5-oxo-1,3-oxazolidin-2-yl)-5-fluoro-2-methylphenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H24O5S/c1-5-11-16(15(17)18,13(4)6-2)21-22(19,20)14-9-7-12(3)8-10-14/h7-10,13H,5-6,11H2,1-4H3,(H,17,18)
ACXQRHMRNXQWGV-UHFFFAOYSA-N
CCCC(O[S](=O)(=O)C1=CC=C(C)C=C1)(C(C)CC)C(O)=O
C16H24O5S
null
null
3-methyl-2-[(4-methylbenzenesulfonyl)oxy]-2-propylpentanoic acid
null
null
null
InChI=1S/C11H15NO5/c1-17-6-9-8(4-11(15)16)7(5-12-9)2-3-10(13)14/h5,12H,2-4,6H2,1H3,(H,13,14)(H,15,16)
ACXQRMIHGXXQCX-UHFFFAOYSA-N
COCC1=C(CC(O)=O)C(CCC(O)=O)=CN1
C11H15NO5
null
null
3-[4-(carboxymethyl)-5-(methoxymethyl)-1H-pyrrol-3-yl]propanoic acid
null
null
null
InChI=1S/C15H10F3NS/c16-15(17,18)10-5-7-11(8-6-10)20-14-9-19-13-4-2-1-3-12(13)14/h1-9,19H
ACYCNKWHXOFRMN-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=CN2)SC3=CC=C(C=C3)C(F)(F)F
C15H10F3NS
C1=CC=C2C(=C1)C(=CN2)SC3=CC=C(C=C3)C(F)(F)F
3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole
3-{[4-(trifluoromethyl)phenyl]sulfanyl}-1H-indole
null
{"cn":1}
null
InChI=1S/C23H20N8O2S/c1-31-10-9-25-21(31)13-5-7-16(8-6-13)26-22(32)19-18(27-17(12-24)34-19)14-3-2-4-15(11-14)20-28-23(33)30-29-20/h2-11H,12,24H2,1H3,(H,26,32)(H2,28,29,30,33)
ACYHTMRQEVLVPW-UHFFFAOYSA-N
CN1C=CN=C1C1=CC=C(NC(=O)C2=C(N=C(CN)S2)C2=CC(=CC=C2)C2=NNC(=O)N2)C=C1
C23H20N8O2S
null
null
2-(aminomethyl)-N-[4-(1-methyl-1H-imidazol-2-yl)phenyl]-4-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C27H31ClN2O3/c1-17-12-21(20-8-10-22(28)11-9-20)14-23(13-17)30(26(31)33-27(4,5)6)16-24-19(3)25(32-7)18(2)15-29-24/h8-15H,16H2,1-7H3
ACYHUEIUSKBLED-UHFFFAOYSA-N
COC1=C(C)C=NC(CN(C(=O)OC(C)(C)C)C2=CC(=CC(C)=C2)C2=CC=C(Cl)C=C2)=C1C
C27H31ClN2O3
CC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)N(CC3=NC=C(C(=C3C)OC)C)C(=O)OC(C)(C)C
tert-butyl N-[3-(4-chlorophenyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]carbamate
tert-butyl N-{4'-chloro-5-methyl-[1,1'-biphenyl]-3-yl}-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]carbamate
null
null
null
InChI=1S/C28H21Cl2F3N2O3S/c1-16-25(17-7-5-8-18(15-17)28(31,32)33)35(14-13-22(29)30)27(38)24(34-16)26(37)23-20(36)11-6-12-21(23)39-19-9-3-2-4-10-19/h2-5,7-10,13,15H,6,11-12,14H2,1H3
ACYKFCIOSKRXQG-UHFFFAOYSA-N
CC1=C(N(CC=C(Cl)Cl)C(=O)C(=N1)C(=O)C1=C(CCCC1=O)SC1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F
C28H21Cl2F3N2O3S
null
null
1-(3,3-dichloroprop-2-en-1-yl)-5-methyl-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-6-[3-(trifluoromethyl)phenyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C19H13N3O2/c1-11(23)15-10-20-8-6-14(15)19(24)18-17-13(7-9-21-18)12-4-2-3-5-16(12)22-17/h2-10,22H,1H3
ACYNGPCQWMVMER-UHFFFAOYSA-N
CC(=O)C1=CN=CC=C1C(=O)C1=C2NC3=CC=CC=C3C2=CC=N1
C19H13N3O2
CC(=O)C1=C(C=CN=C1)C(=O)C2=NC=CC3=C2NC4=CC=CC=C34
1-[4-(9H-pyrido[3,4-b]indole-1-carbonyl)pyridin-3-yl]ethanone
1-(4-{9H-pyrido[3,4-b]indole-1-carbonyl}pyridin-3-yl)ethan-1-one
{"alternativeParents":["CHEMONTID:0001914","CHEMONTID:0001322","CHEMONTID:0002497","CHEMONTID:0003671","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001140","intermediateNodes":[...
null
null
InChI=1S/C24H24F3NO4/c1-14-2-3-18(32-19-10-17(12-28-13-19)24(25,26)27)11-20(14)23-21(29)8-16(9-22(23)30)15-4-6-31-7-5-15/h2-3,10-13,15-16,23H,4-9H2,1H3
ACYOKQNFKHIZCU-UHFFFAOYSA-N
CC1=CC=C(OC2=CN=CC(=C2)C(F)(F)F)C=C1C1C(=O)CC(CC1=O)C1CCOCC1
C24H24F3NO4
null
null
2-(2-methyl-5-{[5-(trifluoromethyl)pyridin-3-yl]oxy}phenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione
null
null
null
InChI=1S/C17H15ClFN3O2S/c1-9-21-15(10-2-3-10)16(25-9)17(23)22-11(7-20)8-24-12-4-5-13(18)14(19)6-12/h4-6,10-11H,2-3,8H2,1H3,(H,22,23)
ACYVASHDQWWCCV-UHFFFAOYSA-N
CC1=NC(C2CC2)=C(S1)C(=O)NC(COC1=CC(F)=C(Cl)C=C1)C#N
C17H15ClFN3O2S
CC1=NC(C2CC2)=C(S1)C(=O)NC(COC1=CC(F)=C(Cl)C=C1)C#N
null
N-[2-(4-chloro-3-fluorophenoxy)-1-cyanoethyl]-4-cyclopropyl-2-methyl-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C16H11ClF3N3S/c1-10-5-6-23(9-10)14-12(17)3-2-4-13(14)24-15-21-7-11(8-22-15)16(18,19)20/h2-9H,1H3
ACYVRSBGCZUPMH-UHFFFAOYSA-N
CC1=CN(C=C1)C1=C(SC2=NC=C(C=N2)C(F)(F)F)C=CC=C1Cl
C16H11ClF3N3S
null
null
2-{[3-chloro-2-(3-methyl-1H-pyrrol-1-yl)phenyl]sulfanyl}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C20H23Cl2N/c1-15(2)23-13-11-20(12-14-23,16-3-7-18(21)8-4-16)17-5-9-19(22)10-6-17/h3-10,15H,11-14H2,1-2H3
ACYWIJNANOAKMQ-UHFFFAOYSA-N
CC(C)N1CCC(CC1)(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl
C20H23Cl2N
CC(C)N1CCC(CC1)(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl
4,4-bis(4-chlorophenyl)-1-propan-2-ylpiperidine
4,4-bis(4-chlorophenyl)-1-(propan-2-yl)piperidine
null
null
null
InChI=1S/C15H22N4.C4H4O4/c1-3-10-17-15(16-2)18-13-8-4-5-9-14(13)19-11-6-7-12-19;5-3(6)1-2-4(7)8/h3-5,8-9H,1,6-7,10-12H2,2H3,(H2,16,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1+
ACYZWAVALFAUEQ-WLHGVMLRSA-N
CN=C(NCC=C)NC1=CC=CC=C1N2CCCC2.C(=C/C(=O)O)\C(=O)O
C19H26N4O4
CN=C(NCC=C)NC1=CC=CC=C1N2CCCC2.C(=CC(=O)O)C(=O)O
(E)-but-2-enedioic acid;2-methyl-1-prop-2-enyl-3-(2-pyrrolidin-1-ylphenyl)guanidine
(2E)-but-2-enedioic acid; N-methyl-N'-(prop-2-en-1-yl)-N''-[2-(pyrrolidin-1-yl)phenyl]guanidine
null
null
null
InChI=1S/C24H20NP2S2.2C15H16N.Ir/c28-26(21-13-5-1-6-14-21,22-15-7-2-8-16-22)25-27(29,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;/h1-20H;2*4-7,9-11H,1-3H3;/q3*-1;+3
ACZFGHZSRGOQBD-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2C3=CC=CC=[N]3[Ir+3]34([S]=[P]([N-][P](=[S]3)(C3=CC=CC=C3)C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)([C-]2=C1)[C-]1=CC(=CC=C1C1=CC=CC=[N]41)C(C)(C)C
C54H52IrN3P2S2
null
null
null
null
null
null
InChI=1S/C38H45ClFN5O5/c1-38(2,3)50-37(46)45-16-10-25(11-17-45)22-47-30-20-32-35(34(21-30)49-29-12-14-44(4)15-13-29)36(42-24-41-32)43-28-8-9-33(31(39)19-28)48-23-26-6-5-7-27(40)18-26/h5-9,18-21,24-25,29H,10-17,22-23H2,1-4H3,(H,41,42,43)
ACZMAXACVSIJSU-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)COC2=CC3=C(C(=C2)OC4CCN(CC4)C)C(=NC=N3)NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)F)Cl
C38H45ClFN5O5
CC(C)(C)OC(=O)N1CCC(CC1)COC2=CC3=C(C(=C2)OC4CCN(CC4)C)C(=NC=N3)NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)F)Cl
tert-butyl 4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
tert-butyl 4-({[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-7-yl]oxy}methyl)piperidine-1-carboxylate
null
{"ep":1,"no":1,"us":1,"wo":1}
null
InChI=1S/C14H17N3O3S.2ClH/c18-9(4-11-13(19)2-1-3-15-11)5-17-8-16-12-7-21-6-10(12)14(17)20;;/h6-8,11,13,15,19H,1-5H2;2*1H
ACZORHGDMBLKKF-UHFFFAOYSA-N
OC1CCCNC1CC(=O)CN1C=NC2=CSC=C2C1=O.Cl.Cl
C14H19Cl2N3O3S
null
null
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-3H,4H-thieno[3,4-d]pyrimidin-4-one dihydrochloride
null
null
null
InChI=1S/C26H21F6N5O3/c1-4-7-15-9-6-10-19(37-24(38)36(3)34-35-37)17(15)14-39-20-12-11-16(13-18(20)25(27,28)29)23-33-22(26(30,31)32)21(40-23)8-5-2/h6,9-13H,5,8,14H2,1-3H3
ACZOZWXCXUPTDB-UHFFFAOYSA-N
CCCC1=C(N=C(O1)C1=CC(=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1)C(F)(F)F)C(F)(F)F
C26H21F6N5O3
CCCC1=C(N=C(O1)C1=CC(=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1)C(F)(F)F)C(F)(F)F
null
1-methyl-4-[3-(prop-1-yn-1-yl)-2-({4-[5-propyl-4-(trifluoromethyl)-1,3-oxazol-2-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H14BrN3O4/c1-3-23-13-9-18-8-12(17)14(13)20-16(21)24-15(19-20)10-5-4-6-11(7-10)22-2/h4-9H,3H2,1-2H3
ACZPDPBNCCBOJE-UHFFFAOYSA-N
CCOC1=CN=CC(Br)=C1N1N=C(OC1=O)C1=CC(OC)=CC=C1
C16H14BrN3O4
CCOC1=CN=CC(Br)=C1N1N=C(OC1=O)C1=CC(OC)=CC=C1
null
3-(3-bromo-5-ethoxypyridin-4-yl)-5-(3-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C24H23N3Si/c25-28(24-19-11-4-12-20-24,26-21-13-5-1-6-14-21)27(22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-20,26H,25H2
ACZUZENJGVKLBH-UHFFFAOYSA-N
N[Si](NC1=CC=CC=C1)(N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C24H23N3Si
N[Si](NC1=CC=CC=C1)(N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
N,N,N',1-tetraphenylsilanetriamine
null
null
null
InChI=1S/C17H12F3IN2OS/c1-2-22-15(24)12-7-11(21)8-13-14(12)23-16(25-13)9-3-5-10(6-4-9)17(18,19)20/h3-8H,2H2,1H3,(H,22,24)
ADAAROJXCHNYMS-UHFFFAOYSA-N
CCNC(=O)C1=C2N=C(SC2=CC(I)=C1)C1=CC=C(C=C1)C(F)(F)F
C17H12F3IN2OS
null
null
N-ethyl-6-iodo-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide
null
null
null
InChI=1S/C19H15Cl2N3O4/c1-27-17(25)19(18(26)28-2)9-15(12-5-3-4-6-22-12)24-14-8-11(21)10(20)7-13(14)23-16(19)24/h3-8,15H,9H2,1-2H3
ADACATSMFHDLJN-UHFFFAOYSA-N
COC(=O)C1(CC(N2C3=CC(Cl)=C(Cl)C=C3N=C12)C1=CC=CC=N1)C(=O)OC
C19H15Cl2N3O4
null
null
5,5-dimethyl 10,11-dichloro-3-(pyridin-2-yl)-2,7-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraene-5,5-dicarboxylate
null
null
null
InChI=1S/C26H45N11O13/c1-10(25(49)50)33-17(41)8-32-21(45)14(6-16(28)40)36-22(46)13(4-3-5-31-26(29)30)34-24(48)19(11(2)39)37-23(47)15(7-18(42)43)35-20(44)12(27)9-38/h10-15,19,38-39H,3-9,27H2,1-2H3,(H2,28,40)(H,32,45)(H,33,41)(H,34,48)(H,35,44)(H,36,46)(H,37,47)(H,42,43)(H,49,50)(H4,29,30,31)/t10-,11+,12-,13-,14-,15-,19-...
ADAGWXJGNAXNLZ-MDUJEWESSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(O)=O
C26H45N11O13
null
null
(3S)-3-[(2S)-2-amino-3-hydroxypropanamido]-3-{[(1S,2R)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-[({[(1S)-1-carboxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}butyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C14H20N2O2/c1-3-4-14(18)16-12(9-13(15)17)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H2,15,17)(H,16,18)/t12-/m1/s1
ADAJMFGEILFWLA-GFCCVEGCSA-N
CCCC(=O)N[C@H](CC(N)=O)C1=CC=C(C)C=C1
C14H20N2O2
null
null
N-[(1R)-2-carbamoyl-1-(4-methylphenyl)ethyl]butanamide
null
null
null
InChI=1S/C17H20N4O2S/c1-3-23-15-10-6-12(7-11-15)18-16-20-17(24-21-16)19-13-4-8-14(22-2)9-5-13/h4-11,17,19H,3H2,1-2H3,(H2,18,20,21)
ADAMKTURQZPCNO-UHFFFAOYSA-N
CCOC1=CC=C(NC2=NSC(NC3=CC=C(OC)C=C3)N2)C=C1
C17H20N4O2S
null
null
N3-(4-ethoxyphenyl)-N5-(4-methoxyphenyl)-4,5-dihydro-1,2,4-thiadiazole-3,5-diamine
null
null
null
InChI=1S/C26H26F2O5S/c1-3-31-13-26-11-10-19(33-26)21-22(26)24(30)20(23(21)29)17-12-15(6-9-18(17)32-25(27)28)14-4-7-16(34-2)8-5-14/h4-9,12,19,21-22,25,29H,3,10-11,13H2,1-2H3
ADAMOFBEGKUMDD-UHFFFAOYSA-N
CCOCC12CCC(O1)C1C2C(=O)C(=C1O)C1=C(OC(F)F)C=CC(=C1)C1=CC=C(SC)C=C1
C26H26F2O5S
null
null
4-[4-(difluoromethoxy)-4'-(methylsulfanyl)-[1,1'-biphenyl]-3-yl]-1-(ethoxymethyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C19H16N4O3/c1-2-22-16-10-6-3-7-12(16)18-17(19(22)24)15(11-23(25)26)20-13-8-4-5-9-14(13)21-18/h3-10,21H,2,11H2,1H3
ADAMRLARTIGETC-UHFFFAOYSA-N
CCN1C(=O)C2=C(NC3=CC=CC=C3N=C2C[N](=O)=O)C2=CC=CC=C12
C19H16N4O3
CCN1C(=O)C2=C(NC3=CC=CC=C3N=C2CN(=O)=O)C2=CC=CC=C12
null
13-ethyl-10-(nitromethyl)-2,9,13-triazatetracyclo[9.8.0.0³,⁸.0¹⁴,¹⁹]nonadeca-1(11),3,5,7,9,14,16,18-octaen-12-one
null
null
null
InChI=1S/C18H17ClFN5/c1-9(2)15(11-6-10-4-3-5-14(20)12(10)7-11)23-18-24-16(19)13(8-21)17(22)25-18/h3-6,9,15H,7H2,1-2H3,(H3,22,23,24,25)
ADAMZQIIOGFVCY-UHFFFAOYSA-N
CC(C)C(NC1=NC(N)=C(C#N)C(Cl)=N1)C1=CC2=CC=CC(F)=C2C1
C18H17ClFN5
null
null
4-amino-6-chloro-2-{[1-(7-fluoro-1H-inden-2-yl)-2-methylpropyl]amino}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C27H33F4NS2/c1-6-7-8-9-25(18(2)3)34-26(32-23-11-10-19(4)20(5)14-23)12-13-33-24-16-21(27(29,30)31)15-22(28)17-24/h10-18,25H,6-9H2,1-5H3/b13-12+,32-26?
ADANQFCEKSMWLU-HXLXWFFESA-N
CCCCCC(SC(\C=C\SC1=CC(=CC(F)=C1)C(F)(F)F)=NC1=CC(C)=C(C)C=C1)C(C)C
C27H33F4NS2
null
null
(2E)-N-(3,4-dimethylphenyl)-3-{[3-fluoro-5-(trifluoromethyl)phenyl]sulfanyl}-1-[(2-methyloctan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C12H15N3/c1-9-4-5-12-11(6-9)10(7-13-12)8-14-15(2)3/h4-8,13H,1-3H3/b14-8+
ADAOWOXLMCIFEC-RIYZIHGNSA-N
CN(C)\N=C\C1=CNC2=CC=C(C)C=C12
C12H15N3
CN(C)N=CC1=CNC2=CC=C(C)C=C12
null
3-[(1E)-(2,2-dimethylhydrazin-1-ylidene)methyl]-5-methyl-1H-indole
null
null
null
InChI=1S/C23H18BrClF3N5O/c1-32-21(25)19(20(31-32)23(26,27)28)22(34)29-11-9-14-7-8-18(16(24)13-14)33-12-10-17(30-33)15-5-3-2-4-6-15/h2-8,10,12-13H,9,11H2,1H3,(H,29,34)
ADATZPBXPFHOOQ-UHFFFAOYSA-N
CN1N=C(C(C(=O)NCCC2=CC(Br)=C(C=C2)N2C=CC(=N2)C2=CC=CC=C2)=C1Cl)C(F)(F)F
C23H18BrClF3N5O
CN1N=C(C(C(=O)NCCC2=CC(Br)=C(C=C2)N2C=CC(=N2)C2=CC=CC=C2)=C1Cl)C(F)(F)F
null
N-{2-[3-bromo-4-(3-phenyl-1H-pyrazol-1-yl)phenyl]ethyl}-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null