mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=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 (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-).
The molecule <smiles>Cc1cc(=O)c2c(O)c3OCOc3cc2o1</smiles> is A member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has the role of metabolite. It has the role of plant metabolite.   It is also related to or classified as phenols . It is also related to or classified as chromones, organic heterotricyclic compound.
The molecule <smiles>Oc1ccc(CC2=C(C(=O)OC2)c2ccc(O)cc2)cc1</smiles> is A  butenolide that is furan-2(5H)-one substituted by a 4-hydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has the role of Penicillium metabolite.  It is also related to or classified as butenolide . It is also related to or classified as polyphenol.
The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (+)-epitaxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-D-arabinopyranose and a (+)-epitaxifolin.
The molecule <smiles>CC(C)([C@H](CC1=CN(C2=CC=CC=C21)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an indole alkaloid that is 1H-indole substituted by a (2S)-2,3-dihydroxy-3-methylbutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a N-glycosyl compound, an indole alkaloid, a tertiary alcohol and a secondary alcohol.
The molecule <smiles>Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F</smiles> is flufenoxuron. It has the role of mite growth regulator. Its functional parent is diphenyl ether.  It is also related to or classified as difluorobenzene .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzoylurea insecticide, monochlorobenzenes, (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue (1->4)-linked to the N-acetyl-beta-D-glucosamine residue at the non-reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC</smiles> is A ubiquinol in which the polyprenyl substituent is decaprenyl. It has the role of metabolite. It has the role of biomarker. It is also related to or classified as ubiquinol . It is also related to or classified as polyprenylhydroquinone.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@]1(OC)CC=2C3=C(C=CC=C3)NC2)CO)C</smiles> is Chetocochliodin H. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(C(O)CO)C(O)C(=N)CO</smiles> is A ketimine consisting of hexane carrying five hydroxy substituents at positions 1, 2, 3, 4 and 6 as well as the imino group at position 5. It is also related to or classified as ketimine . It is also related to or classified as pentol .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,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]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a D-tyrosine.
The molecule <smiles>CCCCC(=O)O</smiles> is a straight-chain saturated fatty acid containing five carbon atoms. It has a role as a plant metabolite. It is a short-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a valerate.
The molecule <smiles>Oc1c2OCOc2cc2occc(=O)c12</smiles> is A member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has the role of metabolite. It has the role of plant metabolite.   It is also related to or classified as phenols . It is also related to or classified as chromones, organic heterotricyclic compound.
The molecule <smiles>O([C@@]12[C@@H]([C@H]([C@@]([C@@H]1OC(=O)C)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(OC)C=C3)C)C</smiles> is A neolignan with formula C23H28O6, originally isolated from Piper kadsura. It has the role of platelet-activating factor receptor antagonist. It has the role of plant metabolite.     It is also related to or classified as acetate ester .  It is also related to or classified as enone . It is also related to or classified as neolignan, bridged compound, carbobicyclic compound, cyclic ketone, dimethoxybenzene.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2nc(oc2C)[C@@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)c2coc1n2)C(C)C</smiles> is Wewakazole. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and a N-acylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)N)O</smiles> is a tripeptide composed of L-leucine, L-threonine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-aspartic acid.
The molecule <smiles>[Ne+]</smiles> is neon(.1+). It is also related to or classified as inorganic radical cation, monoatomic neon.
The molecule <smiles>C1CC(N=C(C1)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 2,3,4,5-tetrahydrodipicolinic acid. It derives from a dipicolinate(2-). It is a conjugate base of a 2,3,4,5-tetrahydrodipicolinic acid.
The molecule <smiles>COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A 3-demethylubiquinol in which the polyprenyl chain contains 10 prenyl units. It is also related to or classified as 3-demethylubiquinol .
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(5S,6S,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OS(=O)(=O)[O-])OP(=O)([O-])[O-])O)N</smiles> is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an organosulfate oxoanion. It is a conjugate base of a 3'-phospho-5'-adenylyl sulfate.
The molecule <smiles>C1C2=CC(=C(C=C2C3=C4C=CC(=O)C(=C4OCC31O)O)O)O</smiles> is an organic heterotetracyclic compound that is -6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9-one carrying four hydroxy substituents at positions 3, 4, 6a and 10. It has a role as a histological dye. It is an enol, an organic heterotetracyclic compound, a member of phenols, a member of quinomethanes and a tertiary alcohol.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@@H](CC(=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)O</smiles> is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA.
The molecule <smiles>COc1c(O)cc2occc(=O)c2c1O</smiles> is A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methoxy groups at position 6. It has been isolated from Pisonia aculeata. It has the role of plant metabolite. Its functional parent is chromone. It is also related to or classified as chromones, resorcinols, aromatic ether.
The molecule <smiles>CC1=C(SC(=N1)C2=CC=CC=C2)C(=NO)C</smiles> is 1-(4-methyl-2-phenyl-5-thiazolyl)ethanone oxime. It is also related to or classified as ketoxime . It is also related to or classified as thiazoles.
The molecule <smiles>C1=CC=C(C=C1)C(F)(F)F</smiles> is a fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group. It has a role as a solvent and an environmental contaminant. It is a fluorohydrocarbon and a member of (trifluoromethyl)benzenes. It derives from a fluoroform.
The molecule <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)NC\C(=C\Cl)[C@@H]1C(=O)[C@H](O)C[C@@H](O)[C@]1(C)O)OC</smiles> is Malyngamide 2. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>N\C(=C\C=C/C(O)=O)C(O)=O</smiles> is A 2-aminomuconic acid in which the two double bonds adopt a 2E,4Z-configuration. It is also related to or classified as 2-aminomuconic acid .
The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)([O-])[O-])C(=O)[O-])O)O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the carboxy group and the phosphate OH groups of 1-phospho-alpha-D-galacturonic acid. The major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-galacturonic acid.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man group, while the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>CS([O-])=O</smiles> is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid moiety of methanesulfinic acid. It is also related to or classified as organosulfinate oxoanion .
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@@H](C=C(O[C@@H]2C(CO)O)C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is an alkyl caffeate ester isolated from Lophocolea heterophylla and Jungermannia subulata and has been shown to exhibit antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside and an alkyl caffeate ester. It derives from a trans-caffeic acid.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O</smiles> is A 26-membered polypeptide consisting of Gly, Ile, Gly, Ala, Val, Leu, Lys, Val, Leu, Thr, Thr, Gly, Leu, Pro, Ala, Leu, Ile, Ser, Trp, Ile, Lys, Arg, Lys, Arg, Gln and Gln-NH2 residues joined in sequence. It is the principal active component of bee venom. It has the role of antineoplastic agent. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It has the role of hepatoprotective agent. It has the role of neuroprotective agent. It has the role of apoptosis inducer. It has the role of animal metabolite. It has the role of venom.  It is also related to or classified as polypeptide . It is also related to or classified as peptidyl amide.
The molecule <smiles>COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; additional methyl and methoxy groups are also present at positions C-3 and C-6 respectively. It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylhydroquinone.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]([C@@H](NC(=O)C)CO)[C@H](O)[C@H](O)CO)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosyl alditol derivative consisting of two alpha-D-mannopyranose residues and 2-acetamido-2-deoxy-D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. Its functional parent is N-acetyl-D-glucosaminitol.  It is also related to or classified as glycoside . It is also related to or classified as acetamides, glycosyl alditol derivative.
The molecule <smiles>[O-][Se](=O)(=O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from selenic acid. It has a role as a human metabolite. It is a selenium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogenselenate.
The molecule <smiles>C1CCC(=CC1)C(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specifed as cyclohex-1-en-1-ylcarbonyl. It has a role as a metabolite.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C)O</smiles> is alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group is acetyl. Ganglioside GM1 with an acetyl group substituting for the long fatty acid typicalof ceramide. It derives from a ganglioside GM1.
The molecule <smiles>C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> is A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. It has the role of antidepressant. It has the role of peripheral nervous system drug. It has the role of antiemetic. It has the role of neurokinin-1 receptor antagonist. It has the role of substance P receptor antagonist. It is also related to or classified as triazoles, morpholines, cyclic acetal, (trifluoromethyl)benzenes.
The molecule <smiles>[U+3]</smiles> is uranium(3+). It is also related to or classified as monoatomic trication . It is also related to or classified as uranium cation.
The molecule <smiles>[H]C(=O)CO</smiles> is the glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes. It has the role of human metabolite. It has the role of fundamental metabolite. It is also related to or classified as glycolaldehydes.
The molecule <smiles>[Se-]</smiles> is selenide(.1-). It is also related to or classified as inorganic radical anion, elemental selenium.
The molecule <smiles>O=C1OC(=O)C2C(C(C(C)=CC3C2CCC(C3O[C@H]4O[C@H]([C@H](O)C([C@@H]4O)=O)C)C)/C=C/C=C/C=C(/CC(CC(O)C(C(=O)O)C)C)\C)=C5C(=C1)CC(O)C5C</smiles> is Aurantinin D. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CC(C)CC(=O)C[C@H](C)c1ccc(C)cc1</smiles> is A  sesquiterpenoid that is 2-methylheptan-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from  Peltophorum dasyrachis. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite. It is also related to or classified as ketone . It is also related to or classified as sesquiterpenoid, toluenes.
The molecule <smiles>O=C(CCCCCCCCCCCC)CCC(O)=O</smiles> is 4-keto palmitic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O(C=1C2=C3C(=CC=4C2=CC=CC4)N(C(C3=CC1O)=O)OC)C</smiles> is an organic heterotetracyclic compound that is dibenzo[cd,f]indol-4(5H)-one carrying two methoxy substituents at positions 1 and 5 as well as a hydroxy substituent at position 2. It has the role of antioxidant. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as alkaloid . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, organic heterotetracyclic compound, gamma-lactam.
The molecule <smiles>COC1=CC=C(C=C1)S(=O)(=O)NC2=C(NC3=C2C=C(C=C3)F)C(=O)OC</smiles> is 5-fluoro-3-[(4-methoxyphenyl)sulfonylamino]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; a methoxy group is also present at C-6. It is also related to or classified as 2-methoxy-6-all-trans-polyprenylhydroquinone.
The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12</smiles> is A monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of DNA synthesis inhibitor. It is a conjugate acid of nalidixic acid anion. It is also related to or classified as monocarboxylic acid, 1,8-naphthyridine derivative, quinolone antibiotic.
The molecule <smiles>CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.
The molecule <smiles>CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C6=CC=CC=C6.[Na+]</smiles> is an organic monosodium salt that has 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-776(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid.
The molecule <smiles>COc1c(O)cc2oc(C)cc(=O)c2c1O</smiles> is A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7, a methoxy groups at position 6 and a methyl group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has the role of metabolite. It has the role of antitubercular agent. It has the role of plant metabolite. Its functional parent is chromone. It is also related to or classified as chromones, resorcinols, aromatic ether.
The molecule <smiles>C[C@@H](CC(=O)C=C(C)C)c1ccc(C)cc1</smiles> is A sesquiterpenoid that is 2-methylhept-2-en-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite.  It is also related to or classified as enone . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>O=C(C(CC)C(O)=O)C</smiles> is A 3-oxo monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and oxo groups respectively. It is also related to or classified as 3-oxo monocarboxylic acid.
The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(CO)O</smiles> is conjugate acid of dihydrostreptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of a dihydrostreptomycin 6-phosphate.
The molecule <smiles>NC(=O)NO</smiles> is A member of the class of ureas that is urea in which one of the hydrogens is replaced by a hydroxy group. An antineoplastic used in the treatment of chronic myeloid leukaemia as well as for sickle-cell disease. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of radical scavenger. It has the role of immunomodulator. It has the role of genotoxin. It has the role of teratogenic agent. It has the role of DNA synthesis inhibitor. It has the role of antimitotic. It has the role of EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor. It is also related to or classified as ureas, one-carbon compound.