mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C=O)[H])(C)C)OC(C)=O</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin A. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is also related to or classified as enolate .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(=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 bhas#32-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1C=CC(=O)O[C@H]1C[C@@H]2C[C@H]3C[C@@](O2)(OC4=C3C(=CC(=C4C(=O)/C=C/C5=CC=CC=C5)O)O)/C=C/C6=CC=CC=C6</smiles> is a member of the class of chalcones isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of phenols, a delta-lactone and a cyclic ether.
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)N)[O-]</smiles> is the conjugate base of 3-amino-4-hydroxybenzoic acid; major species at pH 7.3. It is a monohydroxybenzoate and an aromatic amino-acid anion. It is a conjugate base of a 3-amino-4-hydroxybenzoic acid.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(O)=O</smiles> is the dicarboxylic acid monoamide arising by formal condensation of the carboxylic acid group of the glycine residue of glutathione with ammonia.   It is also related to or classified as tripeptide . It is also related to or classified as glutathione derivative, dicarboxylic acid monoamide.
The molecule <smiles>COC1=C(Cl)C=C(C=C1)N(C(C(=O)NCCC1=CC=CC=C1)C1=CC=CS1)C(=O)CCl</smiles> is A monochlorobenzene that is benzene substituted by (chloroacetyl){2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl}amino, chloro and methoxy groups at positions 1, 3 and 4, respectively. It is a covalent inhibitor of glutathione peroxidase 4 (GPX4) that induces ferroptosis in cells. It has the role of ferroptosis inducer. It has the role of EC 1.11.1.9 (glutathione peroxidase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .    It is also related to or classified as organochlorine compound . It is also related to or classified as monomethoxybenzene, thiophenes, monochlorobenzenes.
The molecule <smiles>CC(C)[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4S,7S)-4-[(4-methoxyphenyl)methyl]-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> is A C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A53. Its functional parent is gibberellin A53. It is also related to or classified as C20-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>[H][C@@](N1C[C@@H](C)N(CC=C)C[C@@H]1C)(C1=CC=C(C=C1)C(=O)N(CC)CC)C1=CC(OC)=CC=C1</smiles> is A member of the class of alkylpiperazines that is piperazine substituted by (R)-[4-(diethylcarbamoyl)phenyl](3-methoxyphenyl)methyl, methyl, prop-1-en-3-yl, and methyl groups at positions 1, 2S, 4, and 5R, respectively. It is a delta-opioid receptor agonist that exhibits antidepressant, anxiolytic, analgesic, and antineoplastic activities. It has the role of convulsant. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of opioid analgesic. It has the role of antineoplastic agent. It has the role of delta-opioid receptor agonist. It is also related to or classified as tertiary carboxamide . It is also related to or classified as benzamides, monomethoxybenzene, N-alkylpiperazine, olefinic compound.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6S,7R,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])CO)[H])(C)C)OC(C)=O</smiles> is A 17-oxo steroid that is andrastin C in which a hydrogen of the methyl group at position 19 has been replaced by a hydroxy group. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It has the role of Penicillium metabolite. Its functional parent is andrastin C. It is a conjugate acid of andrastin B(1-).  It is also related to or classified as primary alcohol . It is also related to or classified as 17-oxo steroid . It is also related to or classified as methyl ester . It is also related to or classified as enol .   It is also related to or classified as acetate ester . It is also related to or classified as 5beta steroid, 19-hydroxy steroid, 15-hydroxy steroid, meroterpenoid.
The molecule <smiles>CC[C@@H](C)C1=CC(=O)C2=C(O1)C3=C(C=C2CO)C(=O)C4=C(C3=O)C(=CC=C4)O</smiles> is a naphthochromene that is 4H-naphtho[2,3-h]chromene which is substituted at position 2 by a (2R)-butan-2-yl group, at position 5 by a hydroxymethyl group, at position 11 by a hydroxy group, and at positions 4, 7, and 12 by oxogroups. An antibiotic isolated from Streptomyces sp. cu39, it exerts a potent protecting effect on neuronal cells through suppressing L-glutamate toxicity. It has a role as a metabolite and an antimicrobial agent. It is a member of phenols, a member of benzyl alcohols, a naphthochromene and a member of p-quinones.
The molecule <smiles>O=C1NC(C(=O)O)=CC2=C([C@@H]1C=3C4=C(C=CC=C4)N(C3)C)N(C=5C=CC=CC25)C</smiles> is Chaetoindolone A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(=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 bhas#32. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C</smiles> is a peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10. It has a role as a non-narcotic analgesic, a vasoconstrictor agent, a serotonergic agonist, an alpha-adrenergic agonist and a mycotoxin.
The molecule <smiles>C1CSS[C@@H]1CCCCC(=O)[O-]</smiles> is a lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a (R)-lipoic acid.
The molecule <smiles>CC1=CC=C(C=C1)C1=C(C#N)C2=NC3=CC=CC=C3N2C(N)=C1C#N</smiles> is A member of the class of  pyridobenzimidazoles that is pyrido[1,2-a]benzimidazole substituted by amino, cyano, 4-methylphenyl, and cyano groups at positions 1, 2, 3 and 4, respectively. It is a potent inhibitor of ferroptosis suppressor protein 1 (FSP1) with EC50 of 103 nM. It induces ferroptosis in GPX4 knockout cells that overexpress FSP1. It has the role of ferroptosis inducer. It has the role of ferroptosis suppressor protein 1 inhibitor. It has the role of antineoplastic agent.  It is also related to or classified as nitrile . It is also related to or classified as pyridobenzimidazole, toluenes, aromatic amine, primary amino compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7)CO</smiles> is Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])CO)[H])(C)C)OC(C)=O</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin B. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is also related to or classified as enolate .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#32. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\\C)\\C)/C)/C</smiles> is a carotenol. It has a role as a bacterial metabolite, a cofactor and an antioxidant. It derives from a hydride of a beta-carotene.
The molecule <smiles>C(C(CS)S)O</smiles> is a dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury. It has a role as a chelator. It is a dithiol and a primary alcohol.
The molecule <smiles>CCCCS(=N)(=O)CCC(N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group carries an oxo, imino and butyl groups.  It is also related to or classified as sulfoximide . It is also related to or classified as homocysteines, non-proteinogenic alpha-amino acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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>[H][C@@](C)(CCC(=O)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)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between  3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has the role of mouse metabolite. It is a conjugate acid of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-). It is also related to or classified as cholestanoyl-CoA.
The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)OC(C)=O</smiles> is A 17-oxosteroid that is 17-oxo-5beta,9beta,10alpha,13alpha-androsta-11,15-dieneandroxta-11,15-diene which is substituted by an acetoxy group at the 3beta position, methyl groups at the 4, 4, 8, 12, and 16 positions, a methoxycarbonyl group at position 14, and a hydroxy group at position 15. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It has the role of Penicillium metabolite. It is a conjugate acid of andrastin C(1-).  It is also related to or classified as 17-oxo steroid . It is also related to or classified as methyl ester . It is also related to or classified as enol .  It is also related to or classified as acetate ester . It is also related to or classified as 5beta steroid, 15-hydroxy steroid, meroterpenoid.
The molecule <smiles>Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1</smiles> is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye. It has the role of dye. It has the role of acid-base indicator. It has the role of two-colour indicator. It is also related to or classified as phenols . It is also related to or classified as organobromine compound .  It is also related to or classified as sultone . It is also related to or classified as 2,1-benzoxathiole, arenesulfonate ester.
The molecule <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC(=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 bhas#30-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC)C)NC(=O)[C@H](CCO)O)O)OC)O)NC(=O)[C@H](CCO)O</smiles> is an amido disaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa (PDB entry: 1F4Y). It has a role as an epitope. It is a methyl glycoside and an amino disaccharide. It derives from an alpha-D-mannose.
The molecule <smiles>[H+].C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-fenticonazole. It is a conjugate acid of a (R)-fenticonazole. It is an enantiomer of a (S)-fenticonazole(1+).
The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)(C[C@H](O)C4)C)C)=O</smiles> is (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC=C2C=C3C=C4C(=CC3=CC2=C1)C5=CC=CC=C5S4</smiles> is a heteroacene compound consisting of benzothiophene fused to anthracene in a rectilinear arrangement. It is a heteroacene, an organosulfur heterocyclic compound and an organic heteropentacyclic compound.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C</smiles> is A macrolide that is oleandolide having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has the role of metabolite. Its functional parent is oleandolide. It is also related to or classified as glycoside . It is also related to or classified as macrolide . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)OC(C)=O</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin C. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is also related to or classified as enolate .
The molecule <smiles>C=C1C=NC2=CC=CC=C12</smiles> is an indole that consists of 3H-indole bearing a methylene substituent at position 3. It has a role as a metabolite.
The molecule <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC(=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 bhas#30. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=C3C(=C2O)C[C@H](CC3=O)O)O</smiles> is a member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one substituted by a methyl group at position 6 and by hydroxy groups at positions 3R, 8, 9 and 10, respectively. It is a member of phenols, an anthracenone and a secondary alcohol.
The molecule <smiles>CC(=CCC1=C(C(=O)C(=O)C(=C1O)C2=C(NC3=CC=CC=C32)C(C)(C)C=C)C4=CNC5=CC=CC=C54)C</smiles> is a bisindole alkaloid that is quinone bearing a hydroxy substituent at position 2, a 3,3-dimethylallyl group at position 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a 1,1-dimethylallyl group at position 2. It has a role as an antineoplastic agent. It is a bisindole alkaloid and a member of monohydroxy-1,4-benzoquinones.
The molecule <smiles>CC(=O)NCC(O)=O.CC(=O)NCC(O)=O.NC(=N)C1=CC=C(NN=NC2=CC=C(C=C2)C(N)=N)C=C1</smiles> is an N-acetylglycinate salt resulting from the reaction of diminazene with 2 mol eq. of N-acetylglycine. It has the role of antiparasitic agent. It has the role of trypanocidal drug. It is also related to or classified as N-acetylglycinate salt.
The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C=C2C(=O)C4=C1C(=C(C=5OC(=O)C=C(C5)O)C(=C4)O)C</smiles> is Nocatrione A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> is A 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3beta-hydroxy compound. Its functional parent is andrastin D. It is a conjugate acid of andrastin F(1-).  It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as methyl ester . It is also related to or classified as enol .   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 5beta steroid, 15-hydroxy steroid, meroterpenoid.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-39279. 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)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N(OC)[C@@H](C(=O)N[C@@]1(OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> is (-)-acrozine C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#30. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-2-enoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a trans-2-decenoic acid. It is a conjugate acid of a trans-dec-2-enoyl-CoA(4-).
The molecule <smiles>CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)O</smiles> is an oxooctadecadienoic acid that consists of 10E,12E-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone.
The molecule <smiles>NC(CCCC(N)C(O)=O)C(O)CC(O)=O</smiles> is A alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6. It has the role of plant metabolite. It is also related to or classified as alpha,omega-dicarboxylic acid, gamma-amino acid, diamino acid, 3-hydroxy carboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is ergocristine in which a single bond replaces the double bond between positions 9 and 10. It is used as the mesylate salt for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It has the role of vasodilator agent. It has the role of adrenergic antagonist. Its functional parent is ergocristine. It is also related to or classified as ergot alkaloid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin F. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029. It is also related to or classified as enolate .