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 constitu... | 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)-stero... | 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(... | 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 ar... | 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 steroi... | 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. Clofara... | 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 deri... | 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 a... | 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 An... | 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-... | 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 |
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