mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C(NC=1C(CCC2N(CCCC2)C)=CC=CC1)C3=CC(OC)=C(O)C=C3</smiles> is Modecainide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O.Cl.[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> is the monohydrate form of iptacopan hydrochloride. It is a complement factor B inhibitor approved for the treatment of adults with paroxysmal nocturnal hemoglobinuria. It has the role of complement factor B inhibitor. It has the role of immunomodulator. It is also related to or classified as hydrate.
The molecule <smiles>S(=O)(=O)(NC=1N(N=CC1)C2=CC=CC=C2)C3=CC=C(NC(=O)C)C=C3</smiles> is N4-Acetylsulfaphenazole.  It is also related to or classified as sulfonamide . It is also related to or classified as pyrazoles.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3S,9S,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1c(C)c(CC=C)c(C)c(C)c1O</smiles> is A derivative of eugenol with methyl substituents at ring positions 3, 5 and 6. Its functional parent is eugenol. It is also related to or classified as phenylpropanoid.
The molecule <smiles>[O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@@H](C/C=C\CC)O)O)=O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of aspirin-triggered protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate.
The molecule <smiles>CCOC1=C(C=CC(=C1)C=O)O</smiles> is a member of the class of benzaldehydes that is vanillin in which the methoxy group is replaced by an ethoxy group. It has a role as an antioxidant and a flavouring agent. It is a member of benzaldehydes, a member of phenols and an aromatic ether. It derives from a vanillin.
The molecule <smiles>CCCCN=C=S</smiles> is an isothiocyanate having a butyl group attached to the nitrogen. It has the role of hapten. It is also related to or classified as isothiocyanate .
The molecule <smiles>N[C@H]([C@H](O)C(O)=O)C(O)=O</smiles> is A 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has S configuration. It is a conjugate acid of (3S)-3-hydroxy-D-aspartate(1-). It is also related to or classified as 3-hydroxy-D-aspartic acid .
The molecule <smiles>S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C=C2)C4=CC=C(N)C=C4</smiles> is (2R,3R,4R,5S)-6-{4-[5-(4-aminobenzenesulfonamido)pyrazol-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.  It is also related to or classified as sulfonamide . It is also related to or classified as pyrazoles.
The molecule <smiles>OCCC1=CC(=O)NC(=S)N1</smiles> is A pyrimidinethione that is 6-propyl-2-thiouracil in which the propyl group at position 6 is replaced by a 2-hydroxyethyl group. Its functional parent is 6-propyl-2-thiouracil. It is also related to or classified as primary alcohol . It is also related to or classified as pyrimidinethione.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate having eleven prenyl units and 4-amino-4-deoxy-alpha-L-arabinopyranosyl as the glycosyl moiety. It is a tautomer of a 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate zwitterion.
The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2OC)C3=C(O)C(=C(OC)C=C3)CC=C(C)C</smiles> is Kanzonol R. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>S(=O)(=O)(N(C=1N(N=CC1)C2=CC=CC=C2)C3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C4=CC=C(N)C=C4</smiles> is (2R,3R,4R,5S)-3,4,5-trihydroxy-6-[N-(2-phenylpyrazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid.  It is also related to or classified as sulfonamide . It is also related to or classified as pyrazoles.
The molecule <smiles>C(C(O)=O)CCCC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O</smiles> is an docosanoid that is (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 13. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate.  It is also related to or classified as enone . It is also related to or classified as docosanoid, oxo fatty acid.
The molecule <smiles>CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3N2C(=N[C@@H]([C@@H]3C(=O)OCCCCCCCCC[C@@H]4C(=C5CCCN5C(=N4)N)C(=O)OCCCCN=C(N)N)C)N1</smiles> is a carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of guanidines, an alkaloid, an organic heterotricyclic compound, a carboxylic ester, a pyrrolopyrimidine and a triazaacenaphthylene.
The molecule <smiles>N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(O)CO</smiles> is the deacylated homologue of mono(p-azobenzenearsonic acid)-L-tyrosylphosphatidylethanolamine. It has the role of immunogen. It is also related to or classified as glycerophosphoethanolamine.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)=CC(OC)=C(OC)C2OC</smiles> is Auranetin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(O)C=C2)C3=CC=C(N)C=C3</smiles> is 4-amino-N-[2-(4-hydroxyphenyl)pyrazol-3-yl]benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as pyrazoles.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O</smiles> is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid in which the oxo group is located at position 13. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate.  It is also related to or classified as enone . It is also related to or classified as oxodocosahexaenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])OC(=O)C</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-acetyl-sn-glycero-3-phosphate; major species at pH 7.3. It derives from a hexadecan-1-ol and an acetate. It is a conjugate base of a 1-palmityl-2-acetyl-sn-glycero-3-phosphate.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C</smiles> is A 24-hydroxycholesterol that has R configuration at position 24. It has the role of mouse metabolite. It has the role of nuclear receptor modulator. It is also related to or classified as 24-hydroxycholesterol .
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C2=C(C(OC)=C(OC)C=C2OC)C(=O)C(OC)=C1C3=CC=C(OC)C=C3</smiles> is 3,4',5,6,8-Pentamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1C=C2C=CC3C4C(C(O)(CCC(=O)O)CC4)(C)CCC3C2(C)CC1</smiles> is 17-Hydroxy-3-oxo-17alpha-pregna-4,6-diene-21-carboxylic acid. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C=1(C=CC(=C(C1)Br)O)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 3-bromo-4-hydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is benzoate. It is also related to or classified as monohydroxybenzoate.
The molecule <smiles>CC(C)[C@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of (S)-verapamil and hydrogen chloride. It is an enantiomer of a dexverapamil hydrochloride.
The molecule <smiles>[NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O</smiles> is zwitterionic form of S-(5-deoxy-D-ribos-5-yl)-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O=C1C=C2C(C3C(C4C(C(O)(CCC(=O)O)CC4)(C)CC3)CC2)(C)CC1</smiles> is 3-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>OC(CC/C=C\C/C=C\C[C@H](/C=C/C=C/C=C\[C@@H](C/C=C\CC)O)O)=O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17R-stereoisomer). It has the role of specialised pro-resolving mediator. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of aspirin-triggered protectin D1(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as dihydroxydocosahexaenoic acid.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C/C6=CC=CC=C6)C)O)O</smiles> is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a methyl ketone, a deoxy hexoside, a steroid ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule <smiles>[H][C@]12OC=C[C@@]1([H])c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2</smiles> is an organic heteropentacyclic compound that is 3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has the role of carcinogenic agent. It has the role of Aspergillus metabolite. It is a conjugate acid of versicolorin A(1-). It is also related to or classified as p-quinones, polyphenol, organic heteropentacyclic compound, cyclic acetal.
The molecule <smiles>C[C@@H]1CCc2c(C)coc2C1</smiles> is A menthofuran that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6 (the 6R-enantiomer). It is also related to or classified as menthofuran .
The molecule <smiles>COc1ccc(cc1)-c1oc2c(c(O)cc(O)c2c(=O)c1O)C(C)(C)C=C</smiles> is A 7-hydroxyflavonol that is kaempferide substituted by a 1,1-dimethylallyl group at position 8. It has the role of plant metabolite. Its functional parent is kaempferide. It is also related to or classified as monomethoxyflavone .  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>C1(C(NC(C1N)=O)CC=2C=CC(=CC2)O)(C)C</smiles> is A member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one which is substituted by an amino group at position 3, by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biosynthetic precursor in the synthesis of mycofactocin. It is also related to or classified as phenols .   It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as aminopyrrolidine, primary amino compound.
The molecule <smiles>ClC1=CC=2C(=NCC(N(C2C=C1)CCN)=O)C3=C(F)C=CC=C3</smiles> is A primary amino compound resulting from the dealkylation of both ethyl groups of the anti-insomnia drug flurazepam. It is the major metabolite of flurazepam. It has the role of anxiolytic drug. It has the role of anticonvulsant. It has the role of sedative. It has the role of drug metabolite. It has the role of GABAA receptor agonist.  It is also related to or classified as organochlorine compound .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as 1,4-benzodiazepinone, primary amino compound.
The molecule <smiles>C1CNC(=S)NC1=O</smiles> is 2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one. It is also related to or classified as organic heteromonocyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O</smiles> is a D-fructofuranose 1,6-bisphosphate with a beta-configuration at the anomeric position. It has a role as a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 1,6-bisphosphate(4-).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl.CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O</smiles> is the hydrochloride salt of azelastine. It has the role of bronchodilator agent. It has the role of H1-receptor antagonist. It has the role of anti-asthmatic drug. It has the role of platelet aggregation inhibitor. It has the role of anti-allergic agent. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>ClC1=CC=2C(=NCC(N(C2C=C1)CCN(CCO)CC)=O)C3=C(F)C=CC=C3</smiles> is hydroxyethylflurazepam. It has the role of sedative. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is flurazepam.  It is also related to or classified as organochlorine compound .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as 1,4-benzodiazepinone, tertiary amino compound.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OC)C)NC=O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OCCCCCN)O)O)O)NC=O</smiles> is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a trisaccharide derivative.
The molecule <smiles>C(C(O)=O)CCCC\C=C/C=C/C=C/C1C(C/C=C\C/C=C\CC)O1</smiles> is an epoxydocosapentaenoic acid (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid in which the epoxy group is located at the 13,14-position. An intermediate in the specialised proresolving mediators. It has the role of human xenobiotic metabolite. It is a conjugate acid of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoate. It is also related to or classified as epoxydocosapentaenoic acid.
The molecule <smiles>CC(C)[C@@H](C(=O)[O-])NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide A; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide A.
The molecule <smiles>C1=CC2=CC=CC2=C1</smiles> is pentalene. It is also related to or classified as ortho-fused bicyclic hydrocarbon, mancude carbobicyclic parent.
The molecule <smiles>CC(C)N1C=NC2=C(NCCC3=CC=C(C=C3)O)N=C(C4=CSC5=CC=CC=C45)N=C21</smiles> is inhibitor of the aryl hydrocarbon receptor. It is also related to or classified as organic molecular entity.
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)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(CNC(=O)CCC/C=C/C/C=C/C\C=C\C\C=C\CCCCC)CC(O)=O</smiles> is N-Arachidonoyl-3-hydroxy-g-Aminobutyric Acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(O)[C@H]1OC(OC2=CN=C3N4C(CN(C)CC4)C5=C(CC3=C2)C=CC=C5)[C@H](O)[C@H]([C@@H]1O)O</smiles> is 2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-8-yl L-glucopyranosiduronic acid. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1</smiles> is A phenothiazine derivative in which the phenothiazine tricycle has a dimethylaminosulfonyl substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at N-10. It has the role of phenothiazine antipsychotic drug. It is also related to or classified as sulfonamide . It is also related to or classified as phenothiazines, N-methylpiperazine, N-alkylpiperazine.
The molecule <smiles>C(CC/C=C\C[C@H](OO)/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)(O)=O</smiles> is A docosanoid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 14S-positions. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.  It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as long-chain fatty acid . It is also related to or classified as docosanoid.
The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)OCC(=O)O</smiles> is a derivative of uridine, bearing an additional carboxymethoxy substituent at position 5 on the uracil ring. It is a member of uridines and a monocarboxylic acid.
The molecule <smiles>[O-][N+]1(CC2N(C3=NC=CC=C3CC4=C2C=CC=C4)CC1)C</smiles> is Mirtazapine-N-oxide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> is A phenothiazine derivative in which 10H-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10. It has the role of phenothiazine antipsychotic drug. It has the role of dopaminergic antagonist. It is also related to or classified as organochlorine compound .   It is also related to or classified as acetate ester . It is also related to or classified as phenothiazines, N-alkylpiperazine.
The molecule <smiles>CC1(C)CCCC(C)(CN=C=O)C1</smiles> is an isocyanate that is 1,1,3,3-tetramethylcyclohexane in which one of the methyl groups carries a isocyanato substituent. It is also related to or classified as isocyanates.
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CC[NH+](C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](OP([O-])([O-])=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C([O-])=C3C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and 5-hydroxy groups as well as protonation of the tertiary amino group of 21-phosphorifampicin. It is the major species at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is rifampicin zwitterion. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCC(=O)NCC(=O)O</smiles> is a N-acylglycine obtained by formal condensation of the carboxy group of propionic acid with the amino group of glycine. It has a role as a human urinary metabolite. It derives from a propionic acid. It is a conjugate acid of a propionylglycinate.
The molecule <smiles>O=C1N[C@@H](C(=O)N2C1(O)CCC2)CC(C)C</smiles> is Cyclo(2-hydroxy-Pro-R-Leu). 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]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC(OC)=C(O)C(OC)=C3)C(O)=CC(OC)=C2OC</smiles> is 4',5-Dihydroxy-3',5',7,8-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC1=CN=C2N3[C@@H](CN(C)CC3)C4=C(CC2=C1)C=CC=C4</smiles> is 8-hydroxymirtazapine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>Cc1ccc(Cc2ccc(cc2)N=C=O)cc1</smiles> is an isocyanate that is diphenylmethane with a isocyanato substituent at the 4-position of one phenyl ring and a methyl group at the 4-position of the other. It is also related to or classified as isocyanates.
The molecule <smiles>C(CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)O)(O)=O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as dihydroxydocosahexaenoic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC/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 a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA.
The molecule <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C</smiles> is an abietane diterpenoid having the skeleton of abietane with double bonds at C-7 and C-13 and a hydroxy function at C-18. It is also related to or classified as abietane diterpenoid.