mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(O)=O)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](O)[C@H]1O</smiles> is 13-sophorosyloxydocosanoic acid. It is also related to or classified as sophoroside . It is also related to or classified as sophorolipid.
The molecule <smiles>OC(CO[N+]([O-])=O)CO[N+]([O-])=O</smiles> is A dinitroglycerol that is glycerol in which both of the primary hydroxy groups have been converted to the corresponding nitrate estes. It has the role of vasodilator agent.  It is also related to or classified as secondary alcohol . It is also related to or classified as dinitroglycerol.
The molecule <smiles>Cl.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> is the dihydrochloride salt of ciprofloxacin. It has the role of antiinfective agent. It has the role of antibacterial drug. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of topoisomerase IV inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CN=CC=C3)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)F</smiles> is 5-Fluoroisatin. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)OC</smiles> is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6 and 7 and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a methoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C</smiles> is a 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17. It has a role as a human urinary metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1) steroid.
The molecule <smiles>OC1CCCCC1C(O)=O</smiles> is 2-hydroxycyclohexanecarboxylic acid. Its functional parent is cyclohexanecarboxylic acid. It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>[H]C(=O)\C=C\c1cc(OC)c(O)c(OC)c1</smiles> is A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has the role of antifungal agent. It has the role of plant metabolite. Its functional parent is (E)-cinnamaldehyde.  It is also related to or classified as phenols . It is also related to or classified as cinnamaldehydes, dimethoxybenzene.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)N)[C@@H]2[C@H](O[C@@H](O)[C@@H]([C@H]2O)NC(=O)C)CO</smiles> is A beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine in which the anomeric hydroxy group has beta configuration. It is also related to or classified as beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine .
The molecule <smiles>C(CCCCCCCC)CCCCC(=O)O[C@@H](CO)COC(CCCCCCCCCCCCC)=O</smiles> is A 1,2-diacyl-sn-glycerol in which both acyl groups are tetradecanoyl (myristoyl). Its functional parent is tetradecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 28:0 .
The molecule <smiles>CC(=CCC1=C(C(=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)C(C)(C)C=C)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 6, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO</smiles> is LSM-39875. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C(=C(\\CC(=O)[O-])/C(=O)[O-])/C(=O)[O-]</smiles> is tricarboxylate anion of (2Z)-but-2-ene-1,2,3-tricarboxylic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (Z)-but-2-ene-1,2,3-tricarboxylic acid.
The molecule <smiles>OC(=O)CCNC(=O)c1ccc(cc1)\N=N\c1ccc(O)c(c1)C(O)=O</smiles> is A monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond. It has the role of non-steroidal anti-inflammatory drug. It has the role of anti-ulcer drug. It has the role of prodrug. It has the role of gastrointestinal drug. It is a conjugate acid of balsalazide(2-). It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)CCC[C@@]31OC2=O</smiles> is A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi it differs from gibberellin A1 in the absence of OH groups at C-2 and C-7 (gibbane numberings). It has the role of mouse metabolite. It has the role of plant metabolite. It is a conjugate acid of gibberellin A9(1-).  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is a purine ribonucleoside 5'-monophosphate that is GMP bearing a methyl substituent at position 1. It derives from a guanosine 5'-monophosphate.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. 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](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO</smiles> is the conjugate acid of N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(=O)[O-])N=C(N)N</smiles> is a monocarboxylic acid anion that is the conjugate base of guanidinoacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a guanidinoacetic acid.
The molecule <smiles>CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC</smiles> is a member of guanidines, a carboxamidine, a member of hydrazines and a member of indoles. It has a role as a serotonergic agonist and a gastrointestinal drug.
The molecule <smiles>[H]C(=O)[C@H]1C(C[C@@H](O)[C@@H](O)C1=O)\C=C\C=C\CCC</smiles> is an antibiotic produced by Penicillium frequentans Westling. It has the role of Penicillium metabolite. It is also related to or classified as hydroxycyclohexanone, carbocyclic antibiotic.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of UMP. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate(2-) . It is also related to or classified as pyrimidine ribonucleoside monophosphate, pyrimidine ribonucleotide, ribonucleoside 5'-monophosphate.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(5R,6S,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]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O</smiles> is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimer's, Parkinson's, and Huntington's. It has a role as a plant metabolite, a tropomyosin-related kinase B receptor agonist, an antidepressant, an antioxidant and an antineoplastic agent.
The molecule <smiles>O=C1C2=C(OC(=C1)[C@@](O)(C=C[C@H](O)C)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> is Shellmycin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C3=CC(=C(C=C3)O)OC</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid with the hydroxy group of (-)-borneol. A metabolite isolated from Ferula dissecta. It has a role as a plant metabolite, an animal metabolite, an antimicrobial agent and an antineoplastic agent. It is a benzoate ester, a monoterpenoid, a phenol, a monomethoxybenzene and a carbobicyclic compound. It derives from a (-)-borneol and a vanillic acid.
The molecule <smiles>O=C1[C@@]2(O[C@H]2CC(=O)O[C@@]34C(=O)N[C@H]([C@@H]3[C@H](C)C(=C[C@@H]4C=CC[C@@H]1C)C)CC5=CC=CC=C5)C</smiles> is Arthriniumnin B. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C12=C(C=C(OC)C(=C1O)O)C=CC(O2)=O</smiles> is A hydroxycoumarin that is 6-methoxycoumarin in which the hydrogens at positions 7 and 8 have been replaced by hydroxy groups. It has the role of Arabidopsis thaliana metabolite. It has the role of antioxidant. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of hypoglycemic agent. It has the role of hepatoprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It has the role of apoptosis inducer. It is also related to or classified as aromatic ether, hydroxycoumarin.
The molecule <smiles>CCN(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CN=CC=C4</smiles> is N-[[(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethyl-3-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=2C(=C(C=CC2)[C@H](N3CCC(CC3)C(=O)NCC4=CC(=CC=C4)OC)C)C=C1</smiles> is N-[(3-Methoxyphenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide. It has the role of anticoronaviral agent. It is also related to or classified as naphthalenes.
The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)C</smiles> is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a narbomycin.
The molecule <smiles>COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45</smiles> is the trialkylammonium ion resulting from the protonation of the amino group of thebaine. It is a conjugate acid of thebaine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)OC)OO</smiles> is a hydroperoxy fatty ester that is the methyl ester of (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid. It is a polyunsaturated fatty ester, a methyl ester and a hydroperoxy fatty ester. It derives from a methyl linoleate.
The molecule <smiles>CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O</smiles> is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has a role as a plant metabolite, a food antioxidant, a food component and an algal metabolite.
The molecule <smiles>CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31</smiles> is a dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group. It has a role as an adrenergic uptake inhibitor, a serotonin uptake inhibitor, a cholinergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an antidepressant and a drug allergen. It is a dibenzoazepine and a secondary amino compound.
The molecule <smiles>C[S@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an S-adenosyl-L-methionine that has R-configuration. It is also related to or classified as S-adenosyl-L-methionine .
The molecule <smiles>CC(C)NC1=NC(=O)NC(=N1)N</smiles> is a diamino-1,3,5-triazine that is N-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide atrazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.
The molecule <smiles>CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]1N2C(=O)C5=CC=NC=C5)CO</smiles> is LSM-14448. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CC1=C(C=CC(=C1)O)O</smiles> is a member of the class of hydroquinones that is hydroquinone in which one of the benzene hydrogens has been replaced by a methyl group. It has a role as an angiogenesis inhibitor, an anti-inflammatory agent and a Penicillium metabolite.
The molecule <smiles>CN1CCCCN2[C@@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1OC(=O)C=C1</smiles> is A cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid. It has the role of allergen. It is also related to or classified as furans, cyclic dicarboxylic anhydride.
The molecule <smiles>COC1=NC(=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N</smiles> is a purine nucleoside in which O-methylguanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. Inhibits DNA synthesis and causes cell death; a prodrug of 9-beta-D-arabinofuranosylguanine (ara-G). It has a role as an antineoplastic agent, a DNA synthesis inhibitor and a prodrug. It is a purine nucleoside, a beta-D-arabinoside and a monosaccharide derivative. It derives from a guanine and a 9-beta-D-arabinofuranosylguanine.
The molecule <smiles>O([C@]12[C@]([C@@H](OC=C1)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)(C(=C[C@H]2O)CO)[H])[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO</smiles> is Rehmannioside D. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A zwitterionic tautomer of S-adenosyl-L-methionine arising from shift of the proton from the carboxy group to the amino group. It has the role of cofactor. It is also related to or classified as organic cation, sulfonium compound.
The molecule <smiles>S([C@H]1NC(=O)[C@@](OC)(CC2=CC=C(OCC=C(C)C)C=C2)NC1=O)C</smiles> is Fusaperazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N1=CC=CC=2C(=NN(C12)CC3=C(C=CC=C3)F)C4=NC(=C(C(=N4)N)NC(OC)=O)N</smiles> is A member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl and 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl groups at positions 1 and 3, respectively. It is an active metabolite of riociguat and a soluble guanylate cyclase stimulator developed by Bayer for the treatment of erectile dysfunction and heart failure. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of drug metabolite. It has the role of soluble guanylate cyclase activator.    It is also related to or classified as monofluorobenzenes . It is also related to or classified as carbamate ester, aminopyrimidine, pyrazolopyridine.
The molecule <smiles>CN(CCCCC(=O)O)C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)C#N</smiles> is a tertiary amino compound in which nitrogen is substituted by a methyl group, a 5-carboxypentyl group and a 4-[2-(4-cyanophenyl)vinyl]phenyl group. It is a monocarboxylic acid, a tertiary amino compound and a nitrile.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2NC(=O)C)O)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O)O)C(=O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O</smiles> is a branched oligosacharide consisting of a tetrasaccharide chain of deamino-alpha-neuraminyl (KDN), beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl and N-acetyl-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3), to the reducing-end N-acetyl-D-galactosamine residue of which is also linked (2->6) a single KDN or a (2->8)-linked chain of KDN residues, the number of KDN residues in the chain ranging between 1 and 9, with an average of 3. The diagram shows the structure with 3 KDN residues in the side-chain.
The molecule <smiles>CC(C)=CCc1cc(CC(=O)C(O)=O)ccc1O</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. Its functional parent is pyruvic acid. It is a conjugate acid of 3-dimethylallyl-4-hydroxyphenylpyruvate(1-). It is also related to or classified as phenols . It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, two L-leucine units and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-serine.
The molecule <smiles>CCc1c(C)c([nH]c1Cc1[nH]c(Cc2[nH]c(C(O)=O)c(C)c2CC)c(CC)c1CC)C(O)=O</smiles> is A polyalkyl-substituted tripyrrane dicarboxylic acid, a precursor of a porphyrin system. It is also related to or classified as dicarboxylic acid, tripyrrane.
The molecule <smiles>CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl</smiles> is a member of the class of benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. It has a role as an antiemetic, a dopaminergic antagonist, a gastrointestinal drug, a xenobiotic and an environmental contaminant. It is a tertiary amino compound, a substituted aniline, a member of benzamides and a member of monochlorobenzenes. It is a conjugate base of a metoclopramide(1+).
The molecule <smiles>O=C1O[C@@H](CCC(C(=O)N(C)C=CCC(O[C@H]1C(C)C)=O)C)C[C@@H](OC)CCCCC</smiles> is Sanctolide A. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC</smiles> is a N-sulfonylurea that is 2-(carbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea and a member of pyrimidines.
The molecule <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCS</smiles> is tetraanion of coenzyme A. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> is the monohydrate form of ciprofloxacin monohydrochloride. It has the role of antiinfective agent. It has the role of antibacterial drug. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of topoisomerase IV inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>[C@@H](C)(C1=C2C(=CC=C1)C=CC=C2)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5</smiles> is N-(1,3-Benzodioxol-5-Ylmethyl)-1-[(1r)-1-Naphthalen-1-Ylethyl]piperidine-4-Carboxamide. It has the role of anticoronaviral agent. It is also related to or classified as naphthalenes.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having five prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3</smiles> is a member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hydroxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found particularly in Uvaria acuminata and Uvaria chamae. It has a role as an antineoplastic agent and a plant metabolite. It is a resorcinol, an aromatic ether, a polyketide and a member of dihydrochalcones.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6)C7OCC(O)C(O)C7O</smiles> is Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .