mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#22 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is bhos#22. Its functional parent is (3R)-3,13-dihydroxytridecanoic acid. It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, 4-O-(1H-indol-3-ylcarbonyl)ascaroside, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(O)=O</smiles> is A twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Leu-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34166[24-35] fragment of mating hormone A-factor 2 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#10 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is bhos#10. Its functional parent is (3R)-3,9-dihydroxynonanoic acid. It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, 4-O-(1H-indol-3-ylcarbonyl)ascaroside, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>CN1N2C(=O)CC(=O)N3N(C)C(=[S+][Cu--]23[S+]=C1c1ccccc1)c1ccccc1</smiles> is the copper coordination entity formed from elesclomol by coordination to copper via the thiocarbonyl and hydrazino groups. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as copper coordination entity.
The molecule <smiles>C[C@H](CCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> is A 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#20 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is icas#20. Its functional parent is bhas#20. Its functional parent is (3R,11R)-3,11-dihydroxylauric acid. It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, 4-O-(1H-indol-3-ylcarbonyl)ascaroside, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#26 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is bhos#26. Its functional parent is (3R)-3,15-dihydroxypentadecanoic acid. It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, 4-O-(1H-indol-3-ylcarbonyl)ascaroside, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(O)=O</smiles> is A twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Val-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34165[22-33] fragment of mating hormone A-factor 1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#30 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is bhas#30. Its functional parent is (3R,16R)-3,16-dihydroxymargaric acid. It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, 4-O-(1H-indol-3-ylcarbonyl)ascaroside, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CC(C)C(=O)\C=C/C=C(/O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is A thirteen-membered polypeptide comprising the sequence Trp-His-Trp-Leu-Gln-Leu-Lys-Pro-Gly-Gln-Pro-Met-Tyr. Corresponds to the P01149[90-102] fragment of mating factor alpha-1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>COc1nc2ccc(CN3CCN(CC3)C(N)=N)cc2cc1Cc1ccc(Cl)cc1</smiles> is A member of the class of quinolines that is 2-methoixyquinoline carrying additional 4-chlorobenzyl and (4-carboxamidinopiperidin-1-yl)methyl substituents at positions 3 and 6 respectively. It has the role of antifungal agent. It has the role of apoptosis inducer. It is also related to or classified as guanidines, piperazines, quinolines, aromatic ether, monochlorobenzenes.
The molecule <smiles>C1=C(C(=CC2=C1N([C@@]3([C@@]24[C@@]5([C@]([C@H]([C@]3(O)C(=O)OC)OC(C)=O)(C=CC[NH+]5CC4)CC)[H])[H])C=O)[C@@]6(C=7NC8=CC=CC=C8C7CC[NH+]9C[C@](C[C@@H](C9)C6)(O)CC)C(OC)=O)OC.O=S(=O)([O-])[O-]</smiles> is an organic sulfate salt containing equimolar amounts of vincristine(2+) and sulfate. Used for the treatment of a variety of cancers. It has the role of geroprotector. It has the role of antineoplastic agent. It is also related to or classified as organic sulfate salt.
The molecule <smiles>CNC1=NC(=O)[C@@H](O1)[C@H](C)c1c[nH]c2ccccc12</smiles> is A member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by methylamino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of bacterial metabolite. It has the role of EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor. It is also related to or classified as indoles, 1,3-oxazoles, secondary amino compound.
The molecule <smiles>C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O</smiles> is A thiinoindole that is 3,5-dihydro-2H-thiino[4,3,2-cd]indole which is substituted at positions 2 and 3 by carboxy and methyl groups, respectively (the 2R,3S diastereoisomer). It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of bacterial metabolite. It has the role of EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor. It is also related to or classified as monocarboxylic acid, indole alkaloid, thiinoindole.
The molecule <smiles>CCC(C)CC(C)(O)CC(=O)O[C@H]1C[C@@]2(C)C[C@@H]3[C@@H](C[C@@H]2[C@@H]1C(C)C)C(=C)[C@@]1(O)[C@@H](O)C(=O)O[C@H](C)[C@H]1C\C=C3\C</smiles> is A terpene lactone that is obtained from Codinea simplex and acts as an inhibitor of glycerophosphoinositol biosynthesis. It has the role of fungal metabolite. It has the role of glycerophosphoinositol synthesis inhibitor. It is also related to or classified as tertiary alcohol . It is also related to or classified as terpene lactone, olefinic compound.
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C</smiles> is (3beta,5alpha,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(C1)[C@@H](C)CC[C@@]3(O)C2(C)C</smiles> is A carbotricyclic compound and sesquiterpenoid tertiary alcohol that is tricyclo[5.3.1.0(3,8)]undecan-3-ol which is substituted at positions 2, 2, 6 and 8 by methyl groups (the 1R,3R,6S,7S,8S-diastereoisomer).  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O</smiles> is 9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>COCc1c(F)c(F)c(COC(=O)C2C(\C=C\C)C2(C)C)c(F)c1F</smiles> is Metofluthrin. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@@H]1O[C@H](C=C1)[C@H](N)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of bacterial metabolite. It is also related to or classified as dihydrofuran, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C[C@@H]1O</smiles> is 2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](F)C2=O</smiles> is 16beta-Fluoroandrost-4-ene-3,17-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#24 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is bhos#24. Its functional parent is (3R)-3,14-dihydroxymyristic acid. It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, 4-O-(1H-indol-3-ylcarbonyl)ascaroside, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C</smiles> is 11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)c1ccco1</smiles> is 16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone. It is also related to or classified as corticosteroid hormone.
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is 7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12</smiles> is 17beta-Hydroxy-6beta-methylandrost-4-en-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>COc1ccc(\C=C\C(=O)c2c(O)cc(OC)c(O)c2OC)cc1</smiles> is A member of the class of  chalcones that is trans-chalcone substituted by methoxy groups at positions 2', 4 and 4' and hydroxy groups at positions 3' and 6'. Its functional parent is trans-chalcone. It is also related to or classified as chalcones . It is also related to or classified as hydroquinones . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>C=1(OC[C@H]2[C@](C=3C=CC(=CC3)F)(CCNC2)[H])C=C4C(OCO4)=CC1.[H]Cl</smiles> is the hydrochloride salt of paroxetine. It is an antidepressant drug. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of P450 inhibitor. It has the role of hepatotoxic agent. It has the role of serotonin uptake inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>COc1cc(OC)c(\C=C\C(=O)c2c(O)c(OC)c(OC)c(OC)c2OC)c(OC)c1OC</smiles> is A member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2' and methoxy groups at positions 2, 3, 4, 6, 3', 4', 5' and 6'. Its functional parent is trans-chalcone. It is also related to or classified as chalcones . It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)C=C[C@]31C</smiles> is 7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2</smiles> is 1,2,4,5-Tetrahydrotestolactone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O</smiles> is 17beta-Hydroxy-2-methylandrost-1,4-dien-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H](F)C[C@]4(C)[C@H]3CC[C@]12C</smiles> is 5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as steroid ester.
The molecule <smiles>COc1ccc2C=C(CCc2c1)c1ccc(O)cc1</smiles> is p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12</smiles> is 6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@]12CC(=O)[C@@]3(SC#N)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is 9-Thiocyanato-androst-4-ene-3,11,17-trione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>Oc1ccc(cc1)C1CCC2=CC(=O)CCC2C1</smiles> is 4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1</smiles> is A methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3', 4' and 5'. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as methoxyflavone.
The molecule <smiles>COc1ccc(OC)c(c1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1</smiles> is A  methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2' and 5'. Its functional parent is flavone. It is also related to or classified as methoxyflavone.
The molecule <smiles>C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C[C@@H]1O</smiles> is 3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>COc1cc(OC)c(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1</smiles> is A methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2', 4' and 5'. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as methoxyflavone.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@H](CO)C2=O</smiles> is 3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1[C@@H](O)CC(=O)O2</smiles> is 1-Dehydro-15alpha-hydroxytestololactone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COc1c(OC)c(OC)c2C(=O)CC(Oc2c1OC)c1ccc(O)cc1</smiles> is A  methoxyflavanone that is  flavanone substituted by methoxy groups at positions 5, 6, 7 and 8 and a hydroxy group at position 4'. Its functional parent is flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as methoxyflavanone, monohydroxyflavanone.
The molecule <smiles>COc1cc(OC)cc(c1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1</smiles> is A methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 5'. Its functional parent is flavone. It is also related to or classified as methoxyflavone.
The molecule <smiles>CCOc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1</smiles> is A tetramethoxyflavone that is flavone substituted by am ethoxy group at position 4' and methoxy groups at positions 5, 6, 7 and 8. Its functional parent is flavone. It is also related to or classified as tetramethoxyflavone.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](CO)C[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O</smiles> is 17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCCO2</smiles> is D-Homo-17a-oxa-5alpha-androstan-3beta-ol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCCN2</smiles> is 17a-Aza-D-homoandrost-5-en-3beta-ol. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC\C(=C/CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is A pregnane sterol that is 5beta-pregnane carrying hydroxy groups at positions 3alpha and 21, oxo group at position 11, a double bond between positions 17 and 20 and the D-ring of the steroid has been expanded to a 6-membered ring by the addition of a methylene group.  It is also related to or classified as primary allylic alcohol .  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 11-oxo steroid . It is also related to or classified as pregnane sterol, 21-hydroxy steroid.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@@]4(S)C[C@H](O)C[C@H](S)[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is 1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12</smiles> is 6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(OC)c(O)c(OC)cc2o1</smiles> is A trimethoxyflavone that is the 5,7,4'-trimethyl ether derivative of  scutellarein. It has the role of plant metabolite. Its functional parent is scutellarein. It is also related to or classified as trimethoxyflavone, monohydroxyflavone.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2N(CCO)CCO</smiles> is 17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2</smiles> is 6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COc1c(OC)c(OC)c2c(oc(cc2=O)-c2ccc(OC(C)=O)cc2)c1OC</smiles> is A tetramethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7 and 8 and an acetoxy group at position 4'. Its functional parent is flavone. It is also related to or classified as acetate ester . It is also related to or classified as tetramethoxyflavone.
The molecule <smiles>CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12</smiles> is 17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@H](CO)C[C@]4(C)[C@H]3CC[C@]12C</smiles> is 2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>COc1ccc(cc1)C1CC(=O)c2c(O1)cc(OC)c(O)c2OC</smiles> is A methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 7 and 4' and a hydroxy group at position 6. Its functional parent is flavanone. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as monohydroxyflavanone.
The molecule <smiles>COc1cc2OC(CC(=O)c2c(OC)c1O)c1ccc(O)cc1</smiles> is A dimethoxyflavanone that is flavanone substituted by methoxy groups at positions 5 and 7 and hydroxy groups at positions 6 and 4'. Its functional parent is flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as dimethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>NC1=NC(=O)C(O1)c1ccccc1</smiles> is A member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a phenyl group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity. It has the role of central nervous system stimulant. It is also related to or classified as 1,3-oxazoles.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)OC1=O</smiles> is 16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](Cl)[C@@H]2O</smiles> is 16beta-Chloro-17beta-hydroxyandrost-4-en-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccc(O)cc1</smiles> is A trimethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6 and 7 and a hydroxy group at position 4'. Its functional parent is flavone. It is also related to or classified as trimethoxyflavone, monohydroxyflavone.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](Cl)C2=O</smiles> is 16beta-Chloroandrost-4-ene-3,17-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.