mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@]12C[C@@H]3[C@@H]([C@]1(CC(=O)[C@@]4([C@H]2CC=C5[C@H]4C=C(C(=O)C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@]([C@]7([C@@](O3)(CC(O7)(C)C)O)O)(C)O</smiles> is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a hexacyclic triterpenoid, a monosaccharide derivative and a triterpenoid saponin.
The molecule <smiles>OC(CC([O-])=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 3-hydroxyglutaric acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>[C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O</smiles> is an N-acyl-beta-D-galactosylsphingosine where the ceramide N-acyl group is specified as oleoyl. Its functional parent is oleic acid. It is also related to or classified as beta-D-glucosyl-N-acylsphingosine .
The molecule <smiles>CC1=NN(C(=O)C2=C1SC3=CC=CC=C32)C(C)C(=O)O</smiles> is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC[C@H]1N(C(C)C)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)=NC=C2N(C)C1=O</smiles> is A member of the class of pteridines that is (7R)-7-ethyl-5-methyl-8-(propan-2-yl)-7,8-dihydropteridin-6(5H)-one substituted by a [4-({trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}carbamoyl)-2-methoxyphenyl]amino group at position 2. It is as polo-like kinase 1 inhibitor (IC50 = 0.87 nM) with potential antineoplastic activity. It has the role of EC 2.7.11.21 (polo kinase) inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, monomethoxybenzene, piperazines, pteridines, substituted aniline, secondary amino compound, tertiary amino compound, cyclopropanes.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> is UDP-N-acetyl-beta-D-mannosaminouronic acid. It is a conjugate acid of UDP-N-acetyl-beta-D-mannosaminouronate(3-). It is also related to or classified as UDP-N-acetyl-D-mannosaminouronic acid .
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> is L-xylonate. It has the role of human metabolite. It is also related to or classified as xylonate .
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a glycerophosphoethanolamine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine. It is a conjugate acid of a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>[H]OB([H])OB([H])O[H]</smiles> is diboronic acid. It has the role of inorganic acid. It is also related to or classified as boron oxoacid.
The molecule <smiles>CN1C[C@@H]([C@@H](C(=O)NC2=CC=CC=C2F)C1=O)C1=CC=CC(=C1)C(F)(F)F</smiles> is an N-alkylpyrrolidine that is pyrrolidine substituted by methyl, oxo, (2-fluorophenyl)aminocarbonyl, and 3-(trifluoromethyl)phenyl groups at positions 1, 2, 3, and 4, respectively. It is a herbicide developed by FMC Corporation for the control of grass weeds in rice, as well as key broadleaf weeds and sedges. It has the role of herbicide. It has the role of pyrimidine synthesis inhibitor. It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor. It is also related to or classified as anilide . It is also related to or classified as secondary carboxamide .    It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyrrolidinecarboxamide, N-alkylpyrrolidine, (trifluoromethyl)benzenes.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(C)=O</smiles> is an acetate ester obtained by the formal condensation of acetic acid with (E,E,E)-geranylgeraniol. It has the role of pheromone. It has the role of antibacterial agent. Its functional parent is (E,E,E)-geranylgeraniol. It is also related to or classified as acetate ester .
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)N)O</smiles> is a tetrapeptide composed of L-alanine, L-phenylalanine, L-threonine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-phenylalanine, a L-threonine and a L-serine.
The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS([O-])(=O)=O)O</smiles> is A galactosylceramide sulfate(1-) that is the conjugate base of 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine obtained by deprotonation of the sulfate group; major species at pH 7.3. It is also related to or classified as beta-D-galactosylceramide sulfate(1-) .
The molecule <smiles>CS(=O)(=O)N1[C@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> is [(2R,3R)-6-[(2,5-difluorophenyl)methyl]-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)C[NH2+]C)F</smiles> is an organic cation obtained by protonation of the secondary amino function of rucaparib. It is a conjugate acid of rucaparib. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-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=CC=C(C=C1)C(=NOC(=O)C2=CC=CC3=CC=CC=C32)C4=CC=CC=N4</smiles> is 1-naphthalenecarboxylic acid [[phenyl(2-pyridinyl)methylidene]amino] ester. It is also related to or classified as naphthalenes, carbonyl compound.
The molecule <smiles>CCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxotridecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.
The molecule <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7S,8R)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyadenosine 5'-monophosphate (dAMP). It has the role of human metabolite. It has the role of fundamental metabolite. It is also related to or classified as purine 2'-deoxyribonucleoside 5'-phosphate(2-) . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-) .
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of trans-sinapic acid with the hydroxy group of 16-hydroxyhexadecanoic acid. It is a monocarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a 16-sinapoyloxypalmitate.
The molecule <smiles>S(O)(=O)(=O)CCN(C(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)C3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)[H]</smiles> is taurohyodeoxycholic acid. It is a conjugate acid of taurohyodeoxycholate(1-). It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. 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@]3([C@@H](CC[C@@]4([C@]3([C@]1([C@](C(CCC2)=C)([H])C4)[H])[H])[H])C)C</smiles> is A diterpene that is produced by a diterpene synthase from Cephalotaxus sinensis. It has the role of plant metabolite.  It is also related to or classified as diterpene . It is also related to or classified as carbotetracyclic compound, polycyclic olefin.
The molecule <smiles>CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3</smiles> is A member of the class of azepinoindoles that is 1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one carrying additional 4-[(methylamino)methyl]phenyl and fluoro substituents at positions 2 and 8 respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has the role of antineoplastic agent. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.   It is also related to or classified as organofluorine compound . It is also related to or classified as azepinoindole, caprolactams, secondary amino compound.
The molecule <smiles>C1=CC(=CC(=C1)F)C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> is 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc2GlcNAc2 branched tridecasaccharide alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having ten prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE having a (12S)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It has a role as an angiogenesis inducing agent and a human metabolite. It is a HETE and a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12(S)-HETE(1-). It is an enantiomer of a 12(R)-HETE.
The molecule <smiles>S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C</smiles> is tauro-alpha-muricholic acid. It is a conjugate acid of tauro-alpha-muricholate(1-).  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as bile acid taurine conjugate, 6beta-hydroxy steroid.
The molecule <smiles>CN1C=NC2=C1C(=O)N(C(=O)N2)C</smiles> is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite.
The molecule <smiles>Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl</smiles> is hexachloroplatinate(2-). It is also related to or classified as platinum coordination entity, perchlorometallate anion.
The molecule <smiles>Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1</smiles> is an  organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence. It has the role of central nervous system depressant. It has the role of xenobiotic. It has the role of mu-opioid receptor antagonist. It has the role of environmental contaminant. It has the role of antidote to opioid poisoning. It is also related to or classified as organic heteropentacyclic compound, cyclopropanes, morphinane-like compound.
The molecule <smiles>COC1=C([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)CCC=C(C)C)C1=O</smiles> is conjugate base of 3-demethylubiquinone-9. It is also related to or classified as 3-demethylubiquinone(1-), organic anion.
The molecule <smiles>O1[C@H]2[C@H]1C(C(=O)[C@H](O)[C@@H](OC(=O)C3=CC=CC=C3)C([C@H](OC(=O)C4=CC=CC=C4)[C@@]5([C@](OC(=O)C)([C@@H](O)[C@@](O)([C@@H]5OC(=O)C)C)C(=O)[C@H]2C)[H])=C)(C)C</smiles> is kansuinin B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C</smiles> is a macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide. It has a role as a metabolite. It is a glycoside, a macrolide antibiotic and a monosaccharide derivative. It derives from a 10-deoxymethynolide. It is a conjugate base of a 10-deoxymethymycin(1+).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCN1CC(OC(C1)C)C</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tetradecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.
The molecule <smiles>S(N[C@H](C1=C(OC)C=CC=C1)C(=O)N(CC=2SC=CC2)CC=3OC=CC3)(C4=CC5=C(NC(=O)C=C5)C=C4)(=O)=O</smiles> is A sulfonamide resulting from the formal condensation of the sulfonic acid group of 2-oxo-1,2-dihydroquinoline-6-sulfonic acid with the primary amino group of (2R)-2-amino-N-(2-furylmethyl)-2-(2-methoxyphenyl)-N-(2-thienylmethyl)acetamide. OSMI-1 is a cell permeable inhibitor of O-linked beta-N-acetylglucosamine transferase (O-GlcNAc transferase, OGT). It has the role of EC 2.4.1.255 (protein O-GlcNAc transferase) inhibitor. It has the role of EC 2.* (transferase) inhibitor. It is also related to or classified as tertiary carboxamide .    It is also related to or classified as sulfonamide . It is also related to or classified as furans, quinolines, thiophenes, aromatic ether.
The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> is (6R,7R,8S)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)F)N(C3=CC=C(C=C3)F)C(=O)CC4=CSC=C4</smiles> is N-cyclohexyl-2-(4-fluoro-N-[1-oxo-2-(3-thiophenyl)ethyl]anilino)-2-(4-fluorophenyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CC[NH+]3CC6CC6)=O)O</smiles> is an organic cation that is conjugate acid of naltrexone resulting from the protonation of the amino group; Major species at pH 7.3. It is a conjugate acid of naltrexone. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6S,9S)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(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]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCC#C</smiles> is an alkyne that is decane carrying a triple bond at position 1. It has a role as a metabolite. It is an alkyne and a terminal acetylenic compound.
The molecule <smiles>O([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](OC(=O)CCCC(O)=O)C[C@H](O)C3=C)[H])C)[H])C)CCC(O)(C)C</smiles> is 1,25-dihydroxy-22-oxavitamin D3 3-hemiglutarate/ 1,25-dihydroxy-22-oxacholecalciferol 3-hemiglutarate. It is also related to or classified as vitamin D.
The molecule <smiles>CC1=CC(C)=C(OS(O)(=O)=O)C=C1</smiles> is an aryl sulfate that is 2,4-xylenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 2,4-xylenol. It is also related to or classified as aryl sulfate.
The molecule <smiles>CC1=C(C=CC(=C1)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has a role as a human blood serum metabolite. It is a member of toluenes and a monohydroxybenzoic acid.
The molecule <smiles>CCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)CN3C(CC4=CC=CC=C43)C</smiles> is N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-N-ethyl-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][Al-]([H])[H]</smiles> is trihydridoaluminate(.1-). It is also related to or classified as aluminium hydride, inorganic radical anion.
The molecule <smiles>COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O</smiles> is A semisynthetic opioid of formula C18H21NO4 that is derived from thebaine.  It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has the role of opioid analgesic. It has the role of antitussive. It has the role of mu-opioid receptor agonist. Its functional parent is thebaine. It is also related to or classified as organic heteropentacyclic compound, semisynthetic derivative.
The molecule <smiles>CC1=CC(=NO1)NC(=O)CSC2=NC(=CC3=CC=C(C=C3)OC)C(=O)N2C4=CC=CC=C4</smiles> is 2-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenyl-2-imidazolyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C\C=C/C=C/C(O)=O</smiles> is one of four possible geometric isomers of sorbic acid, having trans- and cis-double bonds at positions 2 and 4 respectively. It is also related to or classified as sorbic acid .
The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC</smiles> is A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogens at position 8 and 10 a are replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl and methyl groups respectively. It has the role of antimicrobial agent. It has the role of bacterial metabolite. Its functional parent is tetracenomycin C. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as methyl ester . It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as phenols . It is also related to or classified as enol ether .  It is also related to or classified as enone .  It is also related to or classified as carboxylic ester . It is also related to or classified as tetracenomycin, monosaccharide derivative.
The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O</smiles> is a ribose monophosphate that is D-ribofuranose 5-phosphate in which the anomeric OH group is replaced by a 4-hydroxy phenyl group (the beta-D-anomer). It has a role as a bacterial metabolite. It is a C-glycosyl compound and a ribose monophosphate. It is a conjugate acid of a 4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-).
The molecule <smiles>CC(C)=CCC\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\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an orpanophosphate oxoanion that is the trianion of ditrans,polycis-decaprenyl diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=NC2=NC=NC(=C2N1)C(=O)NCCCCCC(=O)O</smiles> is a purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid.
The molecule <smiles>COC(=O)C1NC(=O)C2=C3C(NC4=CC=CC=C34)=C3NC4=CC=CC=C4C3=C12</smiles> is an organic heterohexacyclic compound that is 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole in which the hydrogens at positions 5 and 7 are substituted by a methoxycarbonyl and oxo groups, respectively. It is synthesized by a gene cluster found in environmental DNA and exhibits cytotoxic activity against human HCT116 cancer cells and Staphylococcus aureus. It has the role of toxin. It has the role of antibacterial agent. It has the role of antineoplastic agent. Its functional parent is erdasporine B. It is also related to or classified as methyl ester . It is also related to or classified as indolocarbazole alkaloid, secondary amino compound, organic heterohexacyclic compound.
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=12[C@@]34[C@@]5([C@H]([NH+](C)CC3)CC1C=CC(=C2O[C@H]4C(=O)CC5)OC)O</smiles> is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is a conjugate acid of oxycodone. It is also related to or classified as organic cation, ammonium ion derivative.