mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>F[C@@]12C3(C(=C[C@H](O)CC3)C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)C</smiles> is (1S,7R,9bR)-9b-fluoro-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthrene-1,5,7,10-tetrol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC(=O)NC(CCSC)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetylmethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylmethionine.
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)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O</smiles> is A pentaanionic form of coenzyme A-glutathione mixed disulfide; major species at pH 7.3. It is also related to or classified as organic disulfide . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)NCC(O)COc1ccc(CCC(O)=O)cc1</smiles> is A carboxylic acid that is 3-phenylpropanoic acid substituted at position 4 by a 2-hydroxy-3-(propan-2-ylamino)propoxy group.  It is also related to or classified as carboxylic acid . It is also related to or classified as ethanolamines, secondary amino compound.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate that is cGMP in which the nitrogen atom at position 7 on the purine fragment is replaced by a methine (C-H) group It is a nucleoside 3',5'-cyclic phosphate, a ribonucleotide and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.
The molecule <smiles>COc1cc(ccc1O)\C=C\C(C)(C)C</smiles> is A derivative of isoeugenol with three methyl substituents at position 9. Its functional parent is guaiacol. It is also related to or classified as phenylpropanoid.
The molecule <smiles>O=NC1=CC(=C(O)C=C1)C(=O)O</smiles> is 5-nitrososalicylic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(O)(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which residues 4 and 9 (both N-methylleucine) have undergone oxidation so as to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has the role of drug metabolite. Its functional parent is cyclosporin A metabolite M1.  It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclosporin A derivative.
The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)/CO</smiles> is a organophosphate oxoanion that is that is AMP(2-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major species at pH 7.3. It derives from an adenosine 5'-monophosphate(2-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-monophosphate.
The molecule <smiles>NCCN(C)CC1=CNC=C1C2=CC=C(OC(C)C)C=C2</smiles> is mS023 is a type I PRMTs inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1</smiles> is A 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine is used in the treatment of various carcinomas, particularly non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has the role of radiosensitizing agent. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of xenobiotic. It has the role of immunosuppressive agent. It has the role of antiviral drug. It has the role of photosensitizing agent. It has the role of prodrug. It has the role of DNA synthesis inhibitor. It has the role of EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor. It has the role of environmental contaminant.  It is also related to or classified as organofluorine compound . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside.
The molecule <smiles>ClC1=CC=C(S(=O)(=O)NC(=O)NCC(=O)C)C=C1</smiles> is 1-(4-chlorobenzenesulfonyl)-3-(2-oxopropyl)urea. It is also related to or classified as N-sulfonylurea . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>C1=CC(=S)N(C=C1)O</smiles> is a pyridinethione that is pyridine-2(1H)-thione in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. It is a Zn(2+) ionophore; the zinc salt is used as an antifungal and antibacterial agent. It has a role as an ionophore. It is a pyridinethione and a monohydroxypyridine. It is a tautomer of a pyridine-2-thiol N-oxide.
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which the residue-9 N-methylleucine moiety has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups, while the residue-4 N-methylleucine moiety has undergone N-demethylation. It has the role of drug metabolite. Its functional parent is cyclosporin A metabolite M1. Its functional parent is cyclosporin A metabolite M21.  It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclosporin A derivative.
The molecule <smiles>[51Cr]</smiles> is a synthetic radioactive isotope of chromium having a half-life of 27.7 days and decaying by electron capture with emission of gamma rays (0.32 MeV); it is used to label red blood cells for measurement of mass or volume, survival time, and sequestration studies, for the diagnosis of gastrointestinal bleeding, and to label platelets to study their survival. It has a role as a radioactive label.
The molecule <smiles>CCC[C@@H]1CCCCN1</smiles> is A 2-propylpiperidine that has R-configuration. It is also related to or classified as 2-propylpiperidine .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C</smiles> is an organic anion that is the conjugate base of riboflavin resulting from the removal of a proton from the nitrogen at position 3 (between the two carbonyl groups). Major microspecies at pH 7.3. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite.  It is also related to or classified as flavin(1-) . It is also related to or classified as vitamin B2.
The molecule <smiles>C(C(N[C@H](C([O-])=O)[C@@H](C#C)O)=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is A non-proteinogenic dipeptide anion formed from the (3R)-hydroxylation of L-gamma-glutamyl-L-propargylglycine(1-). Major species at pH 7.3. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCC/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 an acyl-CoA having trans-dodec-2-enoyl as the S-acyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a trans-2-enoyl-CoA and a dodecenoyl-CoA. It derives from a coenzyme A and a trans-2-dodecenoic acid. It is a conjugate acid of a trans-dodec-2-enoyl-CoA(4-).
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)(C)O)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which the N-methylleucine residues at positions 6 and 9 have both undergone oxidation by hydroxylation at the carbon bearing the two methyl groups, and in which while the N-methylleucine residue at position 4 has undergone N-demethylation. It has the role of drug metabolite. Its functional parent is cyclosporin A metabolite M16.  It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclosporin A derivative.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)CCC(=O)C2=C(C=C(C=C2O)O)O)O)/C)/C)C</smiles> is a member of the class of dihydrochalones that is dihydrochalcone hydroxylated at C-2', C-4', C-6' and C-4 and substituted by a farnesyl group at C-3. It is isolated from the aerial parts of Boronia bipinnata and exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of dihydrochalcones and a polyphenol.
The molecule <smiles>O1CC23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(CC4O)C(C5)=C</smiles> is Gibberellin A52. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C(C(N[C@H](C([O-])=O)CC#C)=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is A non-proteinogenic dipeptide anion formed from L-glutamate and L-propargylglycine residues. Major species at pH 7.3. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)(C)O)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which residues 6 and 9 (both N-methylleucine) have undergone oxidation so a to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has the role of drug metabolite. Its functional parent is cyclosporin A metabolite M1.  It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclosporin A derivative.
The molecule <smiles>CC(=CCC1CC2(C3=C(CC(C(O3)(C)C)OO)C(=O)C(C2=O)(C1(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C</smiles> is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a peroxol, a bridged compound, a cyclic ether, an organic heterotricyclic compound, a beta-diketone, an enone, an aromatic ketone and a beta-triketone.
The molecule <smiles>C1=CC=C2C=CC=CC=C2C=C1</smiles> is heptalene. It is also related to or classified as ortho-fused bicyclic hydrocarbon, mancude carbobicyclic parent.
The molecule <smiles>CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-]</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of cefpiramide. It is a conjugate base of a cefpiramide.
The molecule <smiles>CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F</smiles> is A member of the class of isoxazoles that is 4,5-dihydro-1,2-oxazole substituted by 4-methyl-5-({2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl}carbamoyl)thiophen-2-yl, trifluoromethyl, and 3,4,5-trichlorophenyl groups at positions 3, 5 and 5, respectively (the 5S-stereoisomer). It is a gamma-aminobutyric acid (GABA)-gated chloride channel inhibitor selective for mites, approved for the treatment of Demodex blepharitis. It has the role of ectoparasiticide. It has the role of GABA-gated chloride channel antagonist. It has the role of ophthalmology drug. It is also related to or classified as secondary carboxamide .  It is also related to or classified as trichlorobenzene . It is also related to or classified as organofluorine compound . It is also related to or classified as isoxazoles . It is also related to or classified as thiophenes.
The molecule <smiles>C(=O)([C@@H]([NH3+])CC#C)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-propargylglycine. The major species at pH 7.3. It has the role of antimicrobial agent. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C</smiles> is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional carboxy substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a steroid acid. It is a conjugate acid of a 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylate.
The molecule <smiles>C=12OC(=C(C(C1C(=CC(=C2)[O-])O)=O)OC)C3=CC(=C(C=C3)O)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C=1C=CC=C2NC=C(C12)CCCC(N[C@H](C(=O)[O-])CS)=O</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-[4-(indol-3-yl)butanoyl]-L-cysteine. The major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It is a conjugate acid of an oleanolate. It derives from a hydride of an oleanane.
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/CO)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol, and in which residue 9 (N-methylleucine) has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups. It has the role of drug metabolite. Its functional parent is cyclosporin A metabolite M1. Its functional parent is cyclosporin A metabolite M17. It is also related to or classified as primary allylic alcohol .  It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclosporin A derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
The molecule <smiles>[H][C@@]1(O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]1([H])O2)C(O)=O)[C@H](O)CO</smiles> is N-acetyl-2,7-anhydro-alpha-neuraminic acid. It is a conjugate acid of N-acetyl-2,7-anhydro-alpha-neuraminate. It is also related to or classified as N-acetylneuraminic acids, anhydro sugar derivative.
The molecule <smiles>O1CC(CC=2C1=C(C(O)=CC2OC)C=O)C3=C(O)C(=C(O)C=C3)CC=C(C)C</smiles> is Kanzonol N. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/CO)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol. It specifically inhibits growth of renal cells in culture. It has the role of drug metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as cyclosporin A derivative.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)OS(=O)(=O)O)O)O</smiles> is a disaccharide derivative that is 2,5-anhydro-D-glucitol in which the hydroxy group at position 3 has been glycosylated by a 2-O-sulfo-alpha-L-idopyranosyl group. It is a disaccharide derivative, a carbohydrate acid derivative and an oligosaccharide sulfate. It derives from a 2-O-sulfo-alpha-L-idopyranuronic acid.
The molecule <smiles>Nc1cc(O)cc(c1)C(O)=O</smiles> is A monohydroxybenzoic acid that is 3-hydroxybenzoic acid carrying an additional amino substitutent at position 4. It is a conjugate acid of 3-amino-5-hydroxybenzoate. It is also related to or classified as aminobenzoic acid, monohydroxybenzoic acid.
The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(C[C@H](O)[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C</smiles> is 11-hydroxychevalone E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[NH2+](CCCC[NH2+]CCCC[NH3+])CCC[NH3+]</smiles> is major microspecies at pH 7.3. Its functional parent is sym-homospermidinium(3+). It is also related to or classified as ammonium ion derivative, polyazaalkane.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(CCC(O)(C)C)C=3OC=C(C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CO</smiles> is Lupiwighteone hydrate 7-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC(O)=O)\C=C\C(O)=O</smiles> is the 4-O-(S)-malate derivative of sinapic acid. Its functional parent is (S)-malate(2-). It is a conjugate acid of sinapoyl (S)-malate(2-). It is also related to or classified as malate ester.
The molecule <smiles>N([C@@H](CCC(N)=O)C(=O)[O-])C(CCCOC=1C=CC(=CC1Cl)Cl)=O</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine. The major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has undergone oxidation so a to introduce a hydroxy group at the carbon bearing the two methyl groups. It has the role of drug metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclosporin A derivative.
The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a purine nucleoside in which hypoxanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines D-ribonucleoside and a member of inosines. It derives from a hypoxanthine and a ribofuranose.
The molecule <smiles>[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CCC(=CC3=CC[C@@]12[H])C(C)C</smiles> is A derivative of abieta-7,13-diene having an oxo group on one of the gem-dimethyl groups. It is also related to or classified as abietane diterpenoid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O</smiles> is 6''-Malonylcosmosiin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C=1C=C(C=C(C1OCCCC([O-])=O)Cl)Cl</smiles> is A monocarboxylic acid anion resulting from the dprotonation of the carboxy group of 4-(2,4-dichlorophenoxy)butanoic acid (2,4-DB). The major species at pH 7.3. It has the role of herbicide. It has the role of synthetic auxin. It has the role of agrochemical. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(=O)(C(=O)[O-])[O-].[Ca+2]</smiles> is the calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones). It contains an oxalate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCCc1cccc(OC)c1OC</smiles> is A dimethoxybenzene that is veratrole substituted at position 3 with a heptadecyl group. Its functional parent is veratrole. It is also related to or classified as dimethoxybenzene.
The molecule <smiles>C1(=CC(=C2C(=C1)OC(CC2)C3=CC=C(C(=C3)OC)OC)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC</smiles> is dichotosinin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C</smiles> is a steroid glucosiduronic acid that is calcitriol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a steroid glucosiduronic acid, a member of D3 vitamins and a beta-D-glucosiduronic acid. It derives from a calcitriol. It is a conjugate acid of a calcitriol 25-O-(beta-D-glucuronate).
The molecule <smiles>CO[C@@H]1CC(=O)NC2=CC(=O)C=C(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)NC(=O)C1CCCCC1)C2=O</smiles> is Ansatrienin A. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3R,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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)([C@@H]([NH3+])CC(CC[NH3+])Cl)[O-]</smiles> is an alpha-amino-acid cation that is the conjugate acid of 4-chloro-L-lysine zwitterion; major species at pH 7.3. It is a conjugate acid of 4-chloro-L-lysine zwitterion. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is a cardiolipin 72:7(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin.