mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12C[C@@]3([H])CCC(=O)[C@@]4([H])[C@@]3([H])N1C[C@]([H])(CC1=C[C@@]4([H])C(=O)CC1)[NH+](C)C2</smiles> is A tertiary ammonium ion that is the conjugate acid of herquline A resulting from the protonation of the tertiary amino group; Major species at pH 7.3. It is a conjugate acid of herquline A. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-tryptophan; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O</smiles> is 12-Nitro-9Z,12Z-octadecadienoic acid. It is also related to or classified as octadecadienoic acid, nitro fatty acid.
The molecule <smiles>CC(CCCCCC\C=C\C(O)=O)OC1OC(C)C(O)CC1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,10R)-10-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,10R)-10-hydroxyundec-2-enoic acid. It is a conjugate acid of ascr#17(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CC(C(=O)CCCCCC(=O)O)N</smiles> is the 8-amino-7-oxo derivative of nonanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 7-oxo monocarboxylic acid and an amino acid. It derives from a nonanoic acid. It is a conjugate acid of an 8-amino-7-oxononanoate. It is a tautomer of an 8-amino-7-oxononanoic acid zwitterion.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)C(\C)=C(\O)/C=C(/O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of trans,trans-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate .
The molecule <smiles>C[C@H](CCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#17. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 17-O-(beta-D-glucuronide).
The molecule <smiles>[H]C(CC)=C([H])CCCCCCCC</smiles> is A dodecene that is dodecane with a double bond at position 3.  It is also related to or classified as dodecene . It is also related to or classified as volatile organic compound.
The molecule <smiles>O[C@@](CO)(CCl)[H]</smiles> is (2S)-3-chloro-1,2-propanediol. It is also related to or classified as ethanediol derivative . It is also related to or classified as 3-chloropropane-1,2-diol .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#16-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O</smiles> is an organoammonium salt obtained by combining flunixin with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine for treatment of horses, cattle and pigs. It has a role as an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It contains a flunixin(1-).
The molecule <smiles>CCCC(=O)CC(=O)NC1CCOC1=O</smiles> is A N-acyl homoserine lactone that is the monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-oxohexanoic acid with the amino group of homoserine lactone. Its functional parent is 3-oxohexanoic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as N-acyl homoserine lactone .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1(CCC(CC1)(OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)CC)C(=O)OC(C)(C)C</smiles> is Tert-butyl 4-ethyl-4-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]piperidine-1-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.
The molecule <smiles>C\C(=C\C([O-])=O)C([O-])=O</smiles> is the dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of citraconic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>O1C23C4(C(C5(C(CC4O)C(C(OC(=O)C)CC5OC(=O)C)(C)C)C)CCC2(C(OC(=O)C13)C(OC)=O)C)C</smiles> is Methyl 13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#16. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[N+](=C(N)NCCC[C@@H](C(=O)[O-])[NH3+])C</smiles> is an alpha-amino-acid cation that is the conjugate acid of N(omega),N(omega)-dimethyl-L-arginine, arising from deprotonation of the carboxy group and protonation of the primary amino and imino groups; major species at pH 7.3. It is a conjugate acid of a N(omega),N(omega)-dimethyl-L-arginine.
The molecule <smiles>CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of cannabichromenic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (5R,6R,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=CCCCCCCC1OC1</smiles> is 1,2-epoxy-9-decene. Its functional parent is 1-decene. It is also related to or classified as alkene . It is also related to or classified as epoxide .
The molecule <smiles>[H]C(=O)C(\C)=C(\O)/C=C(/O)C(O)=O</smiles> is A 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid in which both double bonds adopt a trans-configuration. It is a conjugate acid of trans,trans-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate. It is also related to or classified as 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid .
The molecule <smiles>C[C@H](CCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (9R)-9-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (9R)-9-hydroxydecanoic acid. It is a conjugate acid of ascr#16(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CC1=CC=CC=C1[N+](=O)[O-]</smiles> is a mononitrotoluene that is toluene carrying a nitro substituent at position 2. It has a role as an environmental contaminant and a carcinogenic agent.
The molecule <smiles>CCCCC\C=C/C\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O</smiles> is 10-Nitro-9Z,12Z-octadecadienoic acid. It is also related to or classified as octadecadienoic acid, nitro fatty acid.
The molecule <smiles>COc1cc(CO)c(-c2ccc3C[C@@H](C)N[C@H](C)c3c2O)c2cccc(O)c12</smiles> is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 1-hydroxy-6-(hydroxymethyl)-8-methoxynaphthalen-5-yl group. It is a naphthylisoquinoline alkaloid found in Triphyophyllum peltatum. It has the role of metabolite. It has the role of antimalarial. It is also related to or classified as isoquinoline alkaloid, isoquinolines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is A monocarboxylic acid anion that is conjugate base of ascr#16 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC/C=C\\CCOC(=O)C</smiles> is an acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol. It has a role as a metabolite. It is an acetate ester and an olefinic compound. It derives from a (Z)-hex-3-en-1-ol and an acetic acid.
The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is an organic cation that is the conjugate acid of neomethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of neomethymycin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)CC(=O)C(O)=O</smiles> is the 5-phospho derivative of 2-dehydro-D-gluconic acid. It has the role of Escherichia coli metabolite. Its functional parent is 2-dehydro-D-gluconic acid. It is a conjugate acid of 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-). It is also related to or classified as ketoaldonic acid phosphate.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)C=CC3=CC=C(O)C=C3)CO</smiles> is 2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#15-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-3,6-dideoxy-D-mannose in which the anomeric centre of the sugar component has alpha-configuration. It derives from an alpha-tyvelopyranose. It is a conjugate acid of a CDP-3,6-dideoxy-alpha-D-mannose(2-).
The molecule <smiles>C1(=CNC2=C1C=C(C=C2Br)Br)C[C@@H](C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@@]12C[C@@]3([H])CCC(=O)[C@@]4([H])[C@@]3([H])N1C[C@]([H])(CC1=C[C@@]4([H])C(=O)CC1)N(C)C2</smiles> is herquline A. It has the role of antiviral agent. It has the role of platelet aggregation inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as alkaloid . It is also related to or classified as organic heteropentacyclic compound, cyclic ketone, tertiary amino compound.
The molecule <smiles>[H]C(=O)C(\C)=C(/O)\C=C(/O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of cis,cis-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is the C14-analogue of sphingosine.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>C[C@H](CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#15. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCC(CCO)S</smiles> is an alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has a role as a flavouring agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkanethiol. It derives from a hydride of a hexane.
The molecule <smiles>O1[C@@H]([C@@H](NC(=O)CC(N)CCN(C)C(N)=N)C=C[C@@H]1N2C=CC(=NC2=O)N)C(O)=O</smiles> is (2S,3S,6R)-3-[[3-Amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-chloro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2</smiles> is dicarboxylate anion of ferroheme b; major species at pH 7.3. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> is A dTDP-sugar having 4-dehydro-6-deoxy-alpha-D-glucose as the sugar component.  It is an intermediate in dTDP-rhamnose biosynthesis. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is dTDP-D-glucose. It is a conjugate acid of dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>C[C@H](CCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,9R)-9-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,9R)-9-hydroxydec-2-enoic acid. It is a conjugate acid of ascr#15(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)CC1=CC=CS1</smiles> is an L-alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and 2-thienylacetic acid. It is a member of thiophenes, a L-alanine derivative and a secondary carboxamide.
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C</smiles> is 11beta,17beta-Dihydroxy-17-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>CCCC(=O)N[C@@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having butyryl as the acyl substituent. It is also related to or classified as N-acyl-L-homoserine lactone .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC\C=C/C=C/[C@@H](C\C=C/C\C=C/CCCC(O)=O)OO</smiles> is 11(R)-HPETE. It has the role of mouse metabolite. Its functional parent is icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of 11(R)-HPETE(1-). It is also related to or classified as HPETE.
The molecule <smiles>C[C@H](CCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#15. It is also related to or classified as organic molecular entity.
The molecule <smiles>CNC1CCC(CC1)N(CC2=CC(=CC=C2)C3=CC=NC=C3)C(=O)C4=C(C5=CC=CC=C5S4)Cl</smiles> is a member of the class of 1-benzothiophenes that is 3-chloro-1-benzothiophene-2-carboxamide in which the amide nitrogen is substituted by trans-4-(methylamino)cyclohexyl and 3-(pyridin-4-yl)benzyl groups. A smoothened (Smo) receptor agonist that antagonizes cyclopamine action at the Smo receptor. Activates the Hedgehog signaling pathway in a Patched independent manner. It has a role as a SMO receptor agonist. It is a member of 1-benzothiophenes, an organochlorine compound, a biaryl, a phenylpyridine, a tertiary carboxamide and a secondary amino compound.
The molecule <smiles>[NH3+]CC=O</smiles> is an organic cation that is the conjugate acid of aminoacetaldehyde, arising from protonation of the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of 2-aminoacetaldehyde. It is also related to or classified as omega-ammonioaldehyde, organic cation, ammonium ion derivative.
The molecule <smiles>CC(=C)CNC(=S)NNC1=C2C=C(C=CC2=NC1=O)[N+](=O)[O-]</smiles> is 1-(2-methylprop-2-enyl)-3-[(5-nitro-2-oxo-3-indolyl)amino]thiourea. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1C(CC2C(C1)C3C2C4C3CC4)CCCCCCOC[C@]([H])(COP(OCC[N+](C)(C)C)(=O)[O-])OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8</smiles> is A 1,2-dialkyl-sn-glycero-3-phosphocholine in which the 1- and 2- alkyl groups are specified as [3]-ladderanehexanyl and [3]-ladderaneoctanyl respectively. It has the role of human xenobiotic metabolite. It is also related to or classified as 1,2-dialkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C[C@H](CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#14-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=C[C@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C</smiles> is a member of the cadinene family of sesquiterpenes having a 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene skeleton with 1S,4aR,8aS-stereochemistry. It is isolated from the essential oils of several plant species. It has a role as a plant metabolite. It is a cadinene and a polycyclic olefin.
The molecule <smiles>S(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(O)=O)([O-])(=O)=O.[Na+]</smiles> is Adenosine 5'-phosphosulfate sodium salt. It is also related to or classified as purine ribonucleoside monophosphate.
The molecule <smiles>CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O</smiles> is A N-acyl homoserine lactone that is the monocarboxylic acid amide arising from formal condensation of homoserine lactone with 3-oxododecanoic acid. It is also related to or classified as N-acyl homoserine lactone .
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)CCCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. Its functional parent is 9-hydroxyoctadecanoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 9-(octadecanoyloxy)octadecanoate.  It is also related to or classified as fatty acid ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@H](CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#14. It is also related to or classified as organic molecular entity.
The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1[C@@H]4[C@@H]2C[C@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC</smiles> is a monoterpenoid indole alkaloid with formula C30H34N2O5. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, an organic heterohexacyclic compound and a benzoate ester. It derives from a 3,4,5-trimethoxybenzoic acid.
The molecule <smiles>C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O</smiles> is 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.