mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of arachidonic acid with methanol. It has the role of human blood serum metabolite. Its functional parent is arachidonic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(CC(N)C(O)=O)C(F)(F)F</smiles> is A leucine derivative in which one of its methyl groups is replaced by trifluoromethyl. Its functional parent is leucine. It is also related to or classified as organofluorine compound . It is also related to or classified as leucine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>Nc1ccc(F)cc1C(O)=O</smiles> is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 5 on the phenyl ring is replaced by fluorine. It has the role of antimetabolite. Its functional parent is anthranilic acid.  It is also related to or classified as organofluorine compound . It is also related to or classified as aminobenzoic acid.
The molecule <smiles>CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 13(S)-HPODE with methanol. Its functional parent is 13(S)-HPODE. Its functional parent is methyl linoleate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(S)-HPETE with methanol. Its functional parent is 12(S)-HPETE. Its functional parent is methyl arachidonate.  It is also related to or classified as fatty acid methyl ester . It is also related to or classified as hydroperoxy fatty ester.
The molecule <smiles>Oc1ccc(cc1)C1CC(=O)c2cc(O)c(O)cc2O1</smiles> is A trihydroxyflavanone in which the three hydroxy substituents are located at positions 6, 7 and 4'. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>CCCCCCCC[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(5,8,10)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (5Z,8Z,11Z)-icosatrienoate. It is also related to or classified as hydroperoxyicosatrienoate.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1-oleoyl-2-acyl-sn-glycero-3-phosphocholine in which the acyl substituent at position 2 is specified as acetyl. It is also related to or classified as 1-oleoyl-2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>O=Nc1c(nc2ccccn12)-c1ccccc1</smiles> is A member of the class of imidazopyridines that is imidazo[1,2-a]pyridine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is also related to or classified as nitroso compound, imidazopyridine.
The molecule <smiles>Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2</smiles> is an organosulfonate salt that is the tetrakis(p-toluenesulfonate) salt of meso-tetrakis(N-methyl-4-pyridyl)porphine. It has the role of antineoplastic agent. It has the role of photosensitizing agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is also related to or classified as organosulfonate salt.
The molecule <smiles>CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12-HPEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of platelet aggregation inhibitor. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoate. It is also related to or classified as hydroperoxyicosapentaenoate.
The molecule <smiles>c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1</smiles> is an organic cation that is tetrazole carrying three phenyl substituents at positions 2, 3 and 5. It is also related to or classified as organic cation.
The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is all-cis-icosa-8,11,14-trienoate. It is also related to or classified as 12-HPE(8,10,14)TrE(1-) .
The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. Its functional parent is 12(R)-HPETE. Its functional parent is methyl arachidonate.  It is also related to or classified as fatty acid methyl ester . It is also related to or classified as hydroperoxy fatty ester.
The molecule <smiles>CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as tetradecyl. It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as acetyl. Its functional parent is acetic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine(1+) .
The molecule <smiles>CCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as dodecyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 14(S)-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is also related to or classified as 14-HPDHE(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diglyceride obtained by the formal acylation of positions 1 and 2 of glycerol by hexadecanoic (palmitic) acid. Its functional parent is hexadecanoic acid. It is also related to or classified as dihexadecanoylglycerol . It is also related to or classified as 1,2-diglyceride .
The molecule <smiles>CCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as tetradecyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/CCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 10(R)-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is gamma-linolenate. It is also related to or classified as 10-HPO(6,8,12)TrE(1-) .
The molecule <smiles>CCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as decyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as dodecyl. It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CN(C)CCCl</smiles> is A tertiary amino compound consisting of one 2-chloroethyl and two methyl groups covalently bound to a nitrogen atom. It is also related to or classified as organochlorine compound . It is also related to or classified as tertiary amino compound.
The molecule <smiles>CCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as decyl. It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>Cl.CN(C)CCCl</smiles> is A hydrochloride obtained by combining 2-dimethylaminoethyl chloride with one molar equivalent of hydrochloric acid. It is also related to or classified as hydrochloride, organoammonium salt.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidic acid in which the phosphatidyl acyl groups are both palmitoyl (hexadecanoyl). Its functional parent is hexadecanoic acid. It is also related to or classified as phosphatidic acid .
The molecule <smiles>C[NH+](C)CCCl</smiles> is an organic cation obtained by protonation of the tertiary amino function of 2-dimethylaminoethyl chloride. It is a conjugate acid of 2-dimethylaminoethyl chloride. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC(=O)OC)OO</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. Its functional parent is icosa-5,9,11,14-tetraenoic acid. It is also related to or classified as 8-HPETE methyl ester .
The molecule <smiles>OS(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S(O)(=O)=O</smiles> is A member of the class of phenanthrolines that is 4,7-diphenyl-1,10-phenanthroline carrying two additional sulfo substituents at positions 4' and 4''. It has the role of iron chelator. It is also related to or classified as arenesulfonic acid, phenanthrolines.
The molecule <smiles>[Cl-].CC[N+](CC)(CC)CC</smiles> is A quarternary ammonium chloride salt in which the cation has four ethyl substituents around the central nitrogen. It has the role of potassium channel blocker. It is also related to or classified as quaternary ammonium salt, organic chloride salt.
The molecule <smiles>CCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as caproyl (hexanoyl). It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 6:0 . It is also related to or classified as hexanoate ester .
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)COC(=O)C2</smiles> is oxandrolone. It has the role of anabolic agent. It has the role of androgen. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo steroid . It is also related to or classified as anabolic androgenic steroid, oxa-steroid.
The molecule <smiles>[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]</smiles> is A deuterated compound that is acetone in which all six hydrogen atoms are replaced by deuterium. It has the role of NMR solvent. It has the role of polar aprotic solvent. It is also related to or classified as propanones, deuterated compound.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCCNCCCCN</smiles> is A member of the class of bleomycins that is used in sclerotherapy for cervicofacial lymphatic malformations. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of bacterial metabolite. It is also related to or classified as bleomycin.
The molecule <smiles>OC(=O)CCc1nc(-c2ccccc2)c(o1)-c1ccccc1</smiles> is A monocarboxylic acid that is a propionic acid derivative having a 4,5-diphenyl-1,3-oxazol-2-yl substituent at position 3. It is  non-steroidal anti-inflammatory drug commonly used to relieve the pain and inflammatory responses associated with osteoarthritis and rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug. It has the role of analgesic. Its functional parent is propionic acid. It is also related to or classified as monocarboxylic acid, 1,3-oxazoles.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])([O-])=O</smiles> is A 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It has the role of mammalian metabolite. Its functional parent is arachidonate. It is also related to or classified as 2-acyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-) .
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine . It is also related to or classified as decanoate ester .
The molecule <smiles>CO\C=C(/C(/C)=C\C=C\c1ccccc1)\C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E,3Z,5E)-2-(methoxymethylene)-3-methyl-6-phenylhexa-3,5-dienoic acid. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as enol ether . It is also related to or classified as enoate ester .
The molecule <smiles>C[C@@H]1CCC[NH2+]1</smiles> is an organic cation obtained by protonation of the imino group of (R)-2-methylpyrrolidine. It is the major microspecies at pH 7.3. It is a conjugate acid of (R)-2-methylpyrrolidine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O</smiles> is A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5. It has the role of anxiolytic drug. It has the role of xenobiotic. It has the role of environmental contaminant.  It is also related to or classified as organochlorine compound . It is also related to or classified as 1,4-benzodiazepinone.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phosphate; major species at pH 7.3. Its functional parent is octanoate. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S([O-])(=O)=O</smiles> is an organic sodium salt having 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate as the counterion. It has the role of iron chelator. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O</smiles> is A 1-acyl-sn-glycero-3-phosphate(2-) in which the acyl group is specified as caproyl (hexanoyl). Its functional parent is hexanoate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>CC1=[NH+]CCC1</smiles> is an iminium ion obtained by protonation of the imino group of 2-methyl-1-pyrroline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 2-methyl-1-pyrroline. It is also related to or classified as iminium ion.
The molecule <smiles>Nc1cc(C=O)ccc1O</smiles> is A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3. It has the role of bacterial metabolite. It is also related to or classified as hydroxybenzaldehyde . It is also related to or classified as substituted aniline.
The molecule <smiles>Cc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 3-methyl-L-tyrosine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[O-]S(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonic acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O</smiles> is A cholesterol ester obtained by formal acylation of the hydroxy group of cholesterol by acetic acid. It has the role of human metabolite. It is also related to or classified as cholesteryl ester . It is also related to or classified as acetate ester .
The molecule <smiles>OB1OCc2ccccc12</smiles> is A member of the class of benzoxaboroles that is 2,1-benzoxaborole in which the hydrogen attached to the boron atom is replaced by a hydroxy group. It is also related to or classified as benzoxaborole.
The molecule <smiles>Cc1nc2nc(N)nc(O)c2nc1C</smiles> is A 2-amino-4-hydroxypteridine carrying two additional methyl substituents at positions 6 and 7. It is also related to or classified as 2-amino-4-hydroxypteridine .
The molecule <smiles>ONc1ncnc2[nH]cnc12</smiles> is A member of the class of 6-aminopurinnes that is adenine in which one of the exocyclic amino hydrogens is replaced by a hydroxy group. It has the role of mutagen. It has the role of teratogenic agent. Its functional parent is adenine. It is also related to or classified as 6-aminopurines . It is also related to or classified as hydroxylamines, nucleobase analogue.
The molecule <smiles>Cl.[Cl-].Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O</smiles> is A hydrochloride obtained by combining oxythiamine chloride with one molar equivalent of hydrochloric acid. It has the role of antimetabolite. It has the role of vitamin B1 antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>Cc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-L-tyrosine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C[N@@H+]1[C@H]2CC[C@@H]1C[C@@H](C2)OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1</smiles> is an organic phosphonate that is phenylphosphonic acid diesterified with tropinium and 4-nitrophenol. Its functional parent is 4-nitrophenol. Its functional parent is tropinium. It is also related to or classified as aryl phosphonate.
The molecule <smiles>[Cl-].Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O</smiles> is A organic chloride salt having oxythiamine as the counterion. It has the role of antimetabolite. It has the role of vitamin B1 antagonist. It is also related to or classified as organic chloride salt.
The molecule <smiles>CCCCC(=O)Oc1ccccc1C(O)=O</smiles> is A valerate ester that is salicylic acid in which the phenolic hydrogen is replaced by a valeryl (pentanoyl) group. It has the role of cyclooxygenase 1 inhibitor. Its functional parent is salicylic acid.   It is also related to or classified as valerate ester . It is also related to or classified as benzoic acids, salicylates.
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dicapryl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC(=O)CCCCC</smiles> is an N-acylsphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexanoyl. It is also related to or classified as N-acylsphingosine 1-phosphoethanolamine zwitterion .
The molecule <smiles>Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O</smiles> is A 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group. It has the role of antimetabolite. It has the role of vitamin B1 antagonist. It is also related to or classified as 1,3-thiazolium cation.
The molecule <smiles>CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C[C@@](C)(CC[C@@]21O)C=C</smiles> is A tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 9beta-positions. It has the role of plant metabolite. It is also related to or classified as tricyclic diterpenoid.
The molecule <smiles>C[C@H](O)[C@H](C)[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of (4S)-4-hydroxy-L-isoleucine; major species at pH 7.3. It has the role of plant metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>NC(=O)N1c2ccccc2CC(=O)c2ccccc12</smiles> is A dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has the role of anticonvulsant. It has the role of drug allergen.  It is also related to or classified as dibenzoazepine . It is also related to or classified as cyclic ketone.
The molecule <smiles>CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3[C@@H](O)C[C@H]12</smiles> is A tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 7beta-positions. It has the role of plant metabolite. It is also related to or classified as tricyclic diterpenoid.
The molecule <smiles>CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12</smiles> is A tricyclic diterpenoid that is ent-sandaracopimaradiene bearing an additional hydroxy substituent at the 3alpha-position. It has the role of plant metabolite. It is also related to or classified as tricyclic diterpenoid.
The molecule <smiles>Cc1cccc2c(cc(O)cc12)C([O-])=O</smiles> is A member of the class of naphthoates that is 1-naphthoate substituted at positions 3 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as naphthoate .
The molecule <smiles>Cc1cccc2c(cccc12)C([O-])=O</smiles> is A member of the class of naphthoates that is 1-naphthoate substituted at position 5 by a methyl group; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as naphthoate .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylethanolamine 38:6 zwitterion in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is also related to or classified as phosphatidylethanolamine 38:6 zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is also related to or classified as 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) .
The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CO\N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is an organic nitrate salt resulting from the reaction of equimolar amounts of oxiconazole and nitric acid. An antifungal agent, it is used in creams and powders for the topical treatment of fungal skin infections. It has the role of antiinfective agent. It is also related to or classified as organic nitrate salt, imidazole antifungal drug, conazole antifungal drug.