description
stringlengths
19
1.04k
isomeric_smiles
stringlengths
44
100
labels
int64
0
1
3-Acetoxyscirpene-4,15-diol is a trichothecene.
CC1=CC(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC
0
8-Epiiridotrial glucoside is a terpene glycoside.
CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C=C(C2=O)OC)OC)C(=O)O
0
Rotenone is a member of the class of rotenones that consists of 1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one substituted at position 2 by a prop-1-en-2-yl group and at positions 8 and 9 by methoxy groups (the 2R,6aS,12aS-isomer). A non-systemic insecticide, it is the principal insecticidal constituent of derris (the dried rhizome and root of Derris elliptica). It has a role as a phytogenic insecticide, a mitochondrial NADH:ubiquinone reductase inhibitor, a metabolite, an antineoplastic agent, a toxin and a piscicide. It is an organic heteropentacyclic compound and a member of rotenones.
CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O
0
Stigmast-5-ene-3beta,7alpha-diol is a 3beta-hydroxy steroid that is sitosterol substituted by an additional alpha-hydroxy group at position 7. It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It is functionally related to a sitosterol. It derives from a hydride of a stigmastane.
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.O
0
Cimifugin is an oxacycle and an organic heterotricyclic compound.
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)F
0
Apodine is a member of carbazoles and a methyl ester.
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC
0
Androst-5-ene-3beta,17beta-diol is a 3beta-hydroxy-Delta(5)-steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta. It has a role as an androgen, a human metabolite, a mouse metabolite and a radiation protective agent. It is a 17beta-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of an androstane.
C[C@H]1[C@@](CC[C@H]2[C@]1(C[C@@H]([C@H]2C(=C)C)O)C)(C)O
0
Cirsimarin is a glycoside and a member of flavonoids.
C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl
0
Guattegaumerine is an aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another. It is a member of phenols, a tertiary amino compound, an aromatic ether and a bisbenzylisoquinoline alkaloid. It is functionally related to a dauricine.
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC)CO)O)O
0
Methandriol dipropionate is a steroid ester.
CC(C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)C3CCCC4=CC=CC=C34
0
(6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is a benzazepine.
C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
0
3beta,4-Dimethyl-4-aza-5alpha-cholestane is a cholestanoid.
CC1=C(NC(=O)NC1=O)C[C@@]2([C@@H](NC(=O)NC2=O)CO)C
0
Thiamphenicol glycinate is an alpha-amino acid ester.
C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)O
0
Salireposide is a glycoside.
C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3CO)OC)O)O
0
17beta-hydroxy-5alpha-androstan-3-one is a 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a 17beta-hydroxyandrostan-3-one and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-androstane.
CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)[O-])O)C2=NC4=C1C=C(C=C4)OC(=O)N5CCC(CC5)N6CCCCC6
0
Ritodrine hydrochloride is a primary amine.
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
0
Clofarabine is a purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia. It has a role as an antineoplastic agent and an antimetabolite. It is an organofluorine compound and a member of adenosines.
CC(C)C[C@H]1C(=O)N2[C@H](N1O)[C@@](C3=CC=CC=C32)(C[C@H]4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O
0
(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione is a naphthalenone.
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C
0
Solanapyrone A is a solanapyrone, a pyrancarbaldehyde and a member of octahydronaphthalenes. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
0
Hydroquinine is a cinchona alkaloid.
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O
0
Liquiritigenin is a dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta. It has a role as a hormone agonist and a plant metabolite.
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)N4CCC5=CC=CC=C5C4)C)C
0
Trans-4,5-Dihydroxy-4,5-dihydropyrene is a member of phenanthrenes.
CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C
0
Mannopine is a hexitol derivative that is D-mannitol in which the hydroxy group at position 1 is replaced by the alpha-amino group of L-glutamine. It is produced in crown gall tumours induced in a wide range of dicotyledenous plants by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a hexitol derivative, a dicarboxylic acid monoamide, a secondary amino compound, an amino acid opine, a non-proteinogenic L-alpha-amino acid and a L-glutamine derivative. It is functionally related to a D-mannitol.
C1[C@H](OC2=C(C(=C(C(=C2C1=O)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O)C5=CC=CC=C5
0
Ketoprofen glucuronide is a member of benzophenones.
C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
0
Ribavirin is a 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. A synthetic guanosine analogue, it is an inhibitor of HCV polymerase and possesses a broad spectrum of activity against DNA and RNA viruses. It has a role as an antimetabolite, an antiviral agent, an antiinfective agent, an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an anticoronaviral agent. It is a 1-ribosyltriazole, an aromatic amide, a monocarboxylic acid amide and a primary carboxamide. It is functionally related to a 1,2,4-triazole-3-carboxamide.
CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O
0
Totarol is a diterpenoid. It has a role as a metabolite.
C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O
0
Taraxerone is a scalarane sesterterpenoid. It has a role as a metabolite.
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
0
Albine is a tetrahydropyridine.
C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C
0
Palustrine is a lactam and an azamacrocycle.
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O
0
Bakkenolide A is a sesquiterpenoid.
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(COC(=O)C4)C
0
Cephaeline is a pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. It derives from a hydride of an emetan.
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CCCC4)C
0
Glaucolide A is a carboxylic ester and a ketone.
CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)(CCl)O)C
0
Clausenamide is a member of pyrrolidines.
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O
0
Arg-Pro is a dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of L-proline. It is functionally related to a L-arginine and a L-proline.
CC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O)O
0
Anecortave acetate is an organic molecular entity.
CNCC(=O)N[C@H](CN=C(N)N)C(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)N)N2C=CC(=NC2=O)N)O)O
0
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione is a 3-hydroxy steroid. It has a role as an androgen.
CC(=O)C1=C(C=C2[C@@](C1=O)(C3=C(C=C(C(=C3O2)C(=O)N)O)O)C)O
0
CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose is a CDP-4-dehydro-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration.
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)CO
0
Bisdethiobis(methylthio)gliotoxin is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
C1=CC(=CN=C1)CO.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
0
Chlorochrymorin is a member of oxanes.
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C(=O)C
0
Isoorientin is a flavone C-glycoside consisting of luteolin having a beta-D-glucosyl residue at the 6-position. It has a role as a radical scavenger and an antineoplastic agent. It is a tetrahydroxyflavone and a flavone C-glycoside. It is functionally related to a luteolin. It is a conjugate acid of an isoorientin(1-).
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC
0
Tephrosin is a member of the class of rotenones that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted with geminal methyl groups at position 3, hydroxy group at position 7a and methoxy groups at positions 9 and 10 (the 7aR,13aR stereoisomer). It is isolated from the leaves and twigs of Antheroporum pierrei and exhibits antineoplastic and pesticidal activities. It has a role as a pesticide, an antineoplastic agent and a metabolite. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone and a member of rotenones.
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C(=C[C@]34C)O
0
(R)-3,4-Dimethoxydalbergione is a member of ubiquinones.
C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)F
0
17alpha-Chloroethynylestradiol is a 3-hydroxy steroid.
C1C[C@@](C=C1)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
0
3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one is a steroid ester.
CC(C)(C)[C@@H]([C@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
0
Friedelin is a pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has a role as an anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone.
C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2=O)CCC4=C3C=CC(=C4)O
0
Fluocinolone is a fluorinated steroid.
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)N)C(=O)O
0
Matricin is a sesquiterpene lactone.
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)O
0
5alpha-Androstan-17beta-ol propionate is a steroid ester.
CN1CCC2=CC3=C(C=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
0