The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1</smiles> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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.


The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14[C@](C=O)([C@H]5C[C@H]6C[C@H](OC(=O)C)C[C@@H](N6C[C@@]5(C4)NC)C)C</smiles> <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14[C@](C=O)([C@H]5C[C@H]6C[C@H](OC(=O)C)C[C@@H](N6C[C@@]5(C4)NC)C)C</smiles> is [(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-ormyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] acetate. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=2C(OC(=C(C1=O)OC)C=3C=C4C(=CC3)OCO4)=C(C(=C(C2OC)OC)OCC=C(C)C)OC</smiles> <smiles>C1=2C(OC(=C(C1=O)OC)C=3C=C4C(=CC3)OCO4)=C(C(=C(C2OC)OC)OCC=C(C)C)OC</smiles> is 2-(1,3-benzodioxol-5-yl)-3,5,6,8-tetramethoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)(CO)C(C(=O)NCCC(=O)O)O</smiles> is a member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has a role as a plant metabolite. It is a conjugate acid of a pantothenate.


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)c(=O)[nH]c1=O</smiles> is dTMP(-). It is a conjugate acid of dTMP(2-) . It is also related to or classified as thymidine 5'-monophosphate .


The molecule <smiles>[C@@H](CCC(N)=O)(NC(=O)CCCC1=CNC2=CC=CC=C21)C([O-])=O</smiles> <smiles>[C@@H](CCC(N)=O)(NC(=O)CCCC1=CNC2=CC=CC=C21)C([O-])=O</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine. The major species at pH 7.3. It is also related to or classified as N(2)-acyl-L-glutaminate  .


The molecule <smiles>C=1(C(=C(C2=C(C1)OC(CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC)OC</smiles> <smiles>C=1(C(=C(C2=C(C1)OC(CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC)OC</smiles> is 5-hydroxy-6,7,3',4',5'-pentamethoxyflavanone 5-O-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CC1N[C@H](C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)[C@@H](N)NC5CC5)N</smiles> is a substituted diphenylfuran in which two amino(cyclopropylamino)methyl substituents are located at the two para-positions on the phenyl rings. It is a substituted diphenylfuran and an aminal. It derives from a hydride of a 2,5-diphenylfuran.


The molecule <smiles>[C@]1([C@H](C(=C(C(C1)=O)O)[O-])O)(CO)O</smiles> <smiles>[C@]1([C@H](C(=C(C(C1)=O)O)[O-])O)(CO)O</smiles> is major species at pH 7.3. It is also related to or classified as enolate  . It is also related to or classified as cyclitol  .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC(O)=C(OC)C=C3</smiles> is 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C=1C=CC=C2NC=C(C12)CCCC([O-])=O</smiles> <smiles>C=1C=CC=C2NC=C(C12)CCCC([O-])=O</smiles> is an  indol-3-yl carboxylic acid anion that is the conjugate base of  indole-3-butyric acid, arising from the deprotonation of the carboxy group. It is also related to or classified as indol-3-yl carboxylic acid anion .


The molecule <smiles>CC1=C(C=C(C=C1)O)C</smiles> is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. It derives from a hydride of an o-xylene.


The molecule <smiles>CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1</smiles> <smiles>CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1</smiles> is A butan-4-olide having a (4-chlorophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide , arenesulfonate ester , monochlorobenzenes .


The molecule <smiles>C=1(C=C(C2=C(C1)OCC(C2=O)C=3C(=C(C(=CC3)O)OC)OC)O)O</smiles> <smiles>C=1(C=C(C2=C(C1)OCC(C2=O)C=3C(=C(C(=CC3)O)OC)OC)O)O</smiles> is parvisoflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of 7-oxotaurolithocholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a 7-oxotaurolithocholic acid.


The molecule <smiles>C1=C(C(=CC2=C1[C@@H]([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> <smiles>C1=C(C(=CC2=C1[C@@H]([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> is A secondary ammonium ion that is the conjugate acid of (S)-norreticuline, resulting from the protonation of the secondary amino group. The major species at pH 7.3. It is a conjugate acid of (S)-norreticuline . It is also related to or classified as norreticuline(1+)  . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)O)O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/O)C</smiles> is an organic heterotricyclic compound and tetramic acid derivative isolated from a mutant strain of Saccharothrix syringae. Nocamycin E exhibits considerably lower antibacterial activity than the corresponding methyl ester, nocamycin I. It has a role as a bacterial metabolite. It is a gamma-lactam, an enol, a monocarboxylic acid, an olefinic compound, an organic heterotricyclic compound, a spiroketal and a member of tetramic acids. It is a conjugate acid of a nocamycin E(2-).


The molecule <smiles>CC(=C)[C@@H]1CC2OC2(C)C(=C)C1</smiles> <smiles>CC(=C)[C@@H]1CC2OC2(C)C(=C)C1</smiles> is A bicyclic epoxide derived from (4S)-limonene. It is also related to or classified as epoxide  .


The molecule <smiles>O(C1=CC2=C(C(C(=CO2)C3=CC(=C(C=C3OC)OC)OC)=O)C=C1)[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O</smiles> <smiles>O(C1=CC2=C(C(C(=CO2)C3=CC(=C(C=C3OC)OC)OC)=O)C=C1)[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O</smiles> is 7-hydroxy-2',4',5'-trimethoxyisoflavone 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O</smiles> is a dihydroxyicosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid.


The molecule <smiles>O(C1CC(CCC1O)CC(C2OC(=O)C3N(CCCC3)C(=O)C(=O)C4(OC(CCC4C)CC(OC)C(C)=CC=CC=CC(CC(C(=O)CC(O)C(=CC(C(=O)C2)C)C)C)C)O)C)C</smiles> <smiles>O(C1CC(CCC1O)CC(C2OC(=O)C3N(CCCC3)C(=O)C(=O)C4(OC(CCC4C)CC(OC)C(C)=CC=CC=CC(CC(C(=O)CC(O)C(=CC(C(=O)C2)C)C)C)C)O)C)C</smiles> is Demethoxyrapamycin. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>O1C(C(O)C(O)C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)(C)C</smiles> <smiles>O1C(C(O)C(O)C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)(C)C</smiles> is Dihydroxycitracridone I. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C1=C(C(=CC2=C1[C@@H]([NH2+]CC2)CC3=CC=C(C(=C3)OC)OC)OC)O</smiles> <smiles>C1=C(C(=CC2=C1[C@@H]([NH2+]CC2)CC3=CC=C(C(=C3)OC)OC)OC)O</smiles> is (S)-norcodamine(1+). Its functional parent is norreticuline . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC2=C(C(=C1O)O)OC(CC2=O)C3=CC(=C(C(=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC</smiles> <smiles>C1=CC2=C(C(=C1O)O)OC(CC2=O)C3=CC(=C(C(=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC</smiles> is 7,8,4'-trihydroxy-3',5'-dimethoxyflavanone 4'-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCC/C=C\\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C</smiles> is an epothilone that is 1-oxacyclohexadec-13-ene-2,6-dione which is substituted by hydroxy groups at positions 4 and 9, methyl groups at positions 5, 5, 7, and 9, and by a (1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group at position 16 (the 4S,7R,8S,9S,13Z,16S stereoisomer).


The molecule <smiles>CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1</smiles> <smiles>CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1</smiles> is A butan-4-olide having a (4-nitrophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide , C-nitro compound , arenesulfonate ester .


The molecule <smiles>[NH2+](CCC[NH2+]CCC[NH3+])CCCCNC(N)=[NH2+]</smiles> <smiles>[NH2+](CCC[NH2+]CCC[NH3+])CCCCNC(N)=[NH2+]</smiles> is major microspecies at pH 7.3. Its functional parent is N(1)-aminopropylagmatine(3+) . It is also related to or classified as ammonium ion derivative , polyazaalkane .


The molecule <smiles>c1cc2ccccc2o1</smiles> <smiles>c1cc2ccccc2o1</smiles> is A benzofuran consisting of fused benzene and furan rings. It is the parent compound of the class of 1-benzofurans. It is also related to or classified as benzofuran  . It is also related to or classified as 1-benzofurans .


The molecule <smiles>CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)[O-])N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an azo compound having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene. It has a role as a dye. It is an azo compound, a sulfone and an organic sodium salt. It contains a remazole orange-3R(2-).


The molecule <smiles>OCCN(CC(O)=O)CC(O)=O</smiles> <smiles>OCCN(CC(O)=O)CC(O)=O</smiles> is an amino dicarboxylic acid that is glycine in which both hydrogens attached to the nitrogen is substituted by a carboxymethyl group and a 2-hydroxyethyl group. It has the role of chelator . Its functional parent is ethanolamine . Its functional parent is iminodiacetic acid . Its functional parent is propionic acid . It is also related to or classified as glycine derivative , amino dicarboxylic acid .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C=2OC3=C(C(C2O[C@H]4C([C@H]([C@H](C(O4)C)O[C@H]5[C@H](C([C@@H](C(O5)COC(=O)C)O)OC(=O)C)O)OC(=O)C)OC(=O)C)=O)C(=CC(=C3)O)O</smiles> <smiles>C1=C(C=C(C(=C1O)O)O)C=2OC3=C(C(C2O[C@H]4C([C@H]([C@H](C(O4)C)O[C@H]5[C@H](C([C@@H](C(O5)COC(=O)C)O)OC(=O)C)O)OC(=O)C)OC(=O)C)=O)C(=CC(=C3)O)O</smiles> is myricetin 3-(3'''-6'''-diacetylglucosyl)-(1->4)-(2'',3''-diacetylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O[Mo](=O)(=O)O[Mo](=O)(=O)[O-]</smiles> is a monovalent inorganic anion that consists of dimolybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a dimolybdic acid. It is a conjugate acid of a dimolybdate(2-).


The molecule <smiles>C([C@@H](C(=O)O)N)ONC(=O)N</smiles> is a serine derivative that is L-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-serine. It is a tautomer of an O-ureido-L-serine zwitterion.


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2OC</smiles> is 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1NC(=O)NC1CCCCO</smiles> <smiles>O=C1NC(=O)NC1CCCCO</smiles> is an imidazolidine-2,4-dione substituted by a 4-hydroxybutyl group at position 5. It is also related to or classified as primary alcohol  . It is also related to or classified as imidazolidine-2,4-dione .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=CC(=C2C(=C1)O[C@@H]([C@H](C2)O)C3=CC(=C(C(=C3)OC)O)OC)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC</smiles> <smiles>C1(=CC(=C2C(=C1)O[C@@H]([C@H](C2)O)C3=CC(=C(C(=C3)OC)O)OC)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC</smiles> is plumerubroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)OP(=O)(O)OP(=O)(O)OC/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)CO)O)C)CO)O)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of an alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-).


The molecule <smiles>OC(CNCC(O)C)C</smiles> <smiles>OC(CNCC(O)C)C</smiles> is A secondary amino compound that is diethanolamine substituted by methyl groups at positions 1 and 1'. It is a versatile chemical used in a variety of personal care, cosmetic and industrial products. It has the role of surfactant . It has the role of buffer . It has the role of emulsifier . Its functional parent is 1-aminopropan-2-ol .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aminodiol , secondary amino compound .


The molecule <smiles>C12=C(C(C(=C(O1)C3=CC=C(C=C3)OC)O)=O)C(=CC(=C2CCC(C)(C)OC)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O</smiles> <smiles>C12=C(C(C(=C(O1)C3=CC=C(C=C3)OC)O)=O)C(=CC(=C2CCC(C)(C)OC)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O</smiles> is Caohuoside D. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H+].CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl</smiles> is an organic cation obtained by protonation of cariprazine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cariprazine.


The molecule <smiles>C12=C(C=CC=C1)N=C3[C@]([C@@]4(/C(/C[NH+]5[C@@H](C4)[C@]32CC5)=C\C)[H])(C(=O)OC)C(O)O</smiles> <smiles>C12=C(C=CC=C1)N=C3[C@]([C@@]4(/C(/C[NH+]5[C@@H](C4)[C@]32CC5)=C\C)[H])(C(=O)OC)C(O)O</smiles> is major species at pH 7.3. It is also related to or classified as organic cation , organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C=1(C=CC=CC1)CCCN</smiles> <smiles>C=1(C=CC=CC1)CCCN</smiles> is A phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopropyl group.   It is also related to or classified as phenylalkylamine  . It is also related to or classified as benzenes , primary amino compound .


The molecule <smiles>[O-]C(=O)CS([O-])(=O)=O</smiles> <smiles>[O-]C(=O)CS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups. It is also related to or classified as alkanesulfonate oxoanion  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O</smiles> is zwitterionic form of S-inosyl-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>OC(=O)CCCCCCCN</smiles> <smiles>OC(=O)CCCCCCCN</smiles> is an omega-amino fatty acid that is octanoic acid which carries an amino group at position 8. It has the role of human metabolite . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as omega-amino fatty acid .


The molecule <smiles>CC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1</smiles> <smiles>CC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1</smiles> is A butan-4-olide having a (phenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as benzenesulfonate ester  . It is also related to or classified as butan-4-olide .


The molecule <smiles>C1(=C(C2=C(C(C(=CO2)C3=CC=C(C(=C3)OC)OC)=O)C(=C1)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)C)OC</smiles> <smiles>C1(=C(C2=C(C(C(=CO2)C3=CC=C(C(=C3)OC)OC)=O)C(=C1)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)C)OC</smiles> is 5-hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-O-neohesperidoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CC1(C)CC(CSC#N)C(=O)O1</smiles> <smiles>CC1(C)CC(CSC#N)C(=O)O1</smiles> is A butan-4-olide having a thiocyanatomethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as thiocyanates  . It is also related to or classified as butan-4-olide .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a N-acylglycinate that is the conjugate base of glycodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a glycodeoxycholic acid.


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC=C(OC)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC=C(OC)C=C3</smiles> is 5-Hydroxyauranetin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)C(CCC(C)C)=O)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)C(CCC(C)C)=O)[H])[H])C)[H])C</smiles> is A 3beta-sterol that is cholesterol carrying an oxo group at position 22. It has the role of EC 1.14.15.6 cholesterol monooxygenase (side-chain-cleaving) inhibitor . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>C1[C@@H]([C@H]1N)C2=CC=CC=C2.Cl</smiles> is a hydrochloride obtained by combining (1S,2R)-tranylcypromine with one equivalent of hydrochloric acid. It contains a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine hydrochloride.


The molecule <smiles>C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@H](C([C@@H](C(O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)C)O</smiles> <smiles>C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@H](C([C@@H](C(O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)C)O</smiles> is apigenin 7-(3''-acetyl-6''-E-p-coumaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative with a dansyl group at the N(6)-position. It has a role as an epitope. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a sulfonamide.


The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(CCC(C5(C)C)=O)C)C)C</smiles> <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(CCC(C5(C)C)=O)C)C)C</smiles> is Chevalone F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC(OC)=C(O)C=C3</smiles> is 4'-Hydroxy-3',5,6,7,8-pentamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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)C(=O)NC(C)C</smiles> <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)C(=O)NC(C)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-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=12O[C@H]([C@@H](C1C=C(C=C2OC)CCCO)CO)C3=CC(=C(C=C3)O)OC</smiles> <smiles>C=12O[C@H]([C@@H](C1C=C(C=C2OC)CCCO)CO)C3=CC(=C(C=C3)O)OC</smiles> is (2R,3S)-dihydrodehydrodiconiferyl alcohol. It is also related to or classified as guaiacols  . It is also related to or classified as primary alcohol  . It is also related to or classified as 1-benzofurans , guaiacyl lignin .


The molecule <smiles>CCCCCCCCCCCCCCCCCc1cccc(O)c1O</smiles> <smiles>CCCCCCCCCCCCCCCCCc1cccc(O)c1O</smiles> is catechol substituted at position 3 with a heptadecyl group. It is also related to or classified as catechols  .


The molecule <smiles>C1(=CC(=C(C(=C1)OC)C(CCC2=CC=C(C=C2)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O)=O)OC)OC</smiles> <smiles>C1(=CC(=C(C(=C1)OC)C(CCC2=CC=C(C=C2)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O)=O)OC)OC</smiles> is Bidenoside B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CSCCCCCCCCN</smiles> is a primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylthio group. It has a role as a plant metabolite. It is a primary amino compound and an aliphatic sulfide.


The molecule <smiles>O=C1C=CC=2[C@]34O[C@@]5(OC(C)(C)[C@H]([C@H]5O)C)[C@@H](C)[C@H]([C@@]3(C)CCC2[C@]1(CCC(=O)C)C)CC4</smiles> <smiles>O=C1C=CC=2[C@]34O[C@@]5(OC(C)(C)[C@H]([C@H]5O)C)[C@@H](C)[C@H]([C@@]3(C)CCC2[C@]1(CCC(=O)C)C)CC4</smiles> is Blazeispirol Z1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CC[C@]34CC[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@H](C)C4</smiles> <smiles>[H][C@@]12CC[C@]34CC[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@H](C)C4</smiles> is atisane. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>C[C@@H](NCCC(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NCCC(O)=O)C(O)=O</smiles> is the N-(2-carboxyethyl) derivative of L-alanine. It is a conjugate acid of (R)-beta-alanopine(1-) . It is also related to or classified as beta-alanopine  .


The molecule <smiles>C=12O[C@@H]([C@H](C1C=C(C=C2OC)CCCO)CO)C3=CC(=C(C=C3)O)OC</smiles> <smiles>C=12O[C@@H]([C@H](C1C=C(C=C2OC)CCCO)CO)C3=CC(=C(C=C3)O)OC</smiles> is (2S,3R)-dihydrodehydrodiconiferyl alcohol. It is also related to or classified as guaiacols  . It is also related to or classified as primary alcohol  . It is also related to or classified as 1-benzofurans , guaiacyl lignin .


The molecule <smiles>CCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(O)c1O</smiles> <smiles>CCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(O)c1O</smiles> is catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group. It has the role of allergen . It has the role of hapten . It is also related to or classified as catechols  .


The molecule <smiles>C1(=CC2=C(C(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O)C(C[C@@H](O2)C4=CC(=C(C(=C4)OC)O)OC)=O)O</smiles> <smiles>C1(=CC2=C(C(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O)C(C[C@@H](O2)C4=CC(=C(C(=C4)OC)O)OC)=O)O</smiles> is Peruvianoside I. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(=O)O)O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of oxalic acid. It has a role as an Escherichia coli metabolite. It derives from an oxalic acid. It is a conjugate acid of an oxalyl-CoA(5-).


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1c(oc2c(c(O)cc(O)c2c1=O)C(C)(C)C=C)-c1ccccc1</smiles> <smiles>COc1c(oc2c(c(O)cc(O)c2c1=O)C(C)(C)C=C)-c1ccccc1</smiles> is A 7-hydroxyflavonol that is  3-methylgalangin substituted by a 1,1-dimethylallyl group at position 8. Its functional parent is galangin . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>[C@]1([C@H](C(=C(C(C1)=O)OC)[O-])O)(CO)O</smiles> <smiles>[C@]1([C@H](C(=C(C(C1)=O)OC)[O-])O)(CO)O</smiles> is major species at pH 7.3. It is also related to or classified as enolate  . It is also related to or classified as cyclitol  .


The molecule <smiles>C=12O[C@@H]([C@H](C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C=C3)O)OC</smiles> <smiles>C=12O[C@@H]([C@H](C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C=C3)O)OC</smiles> is A dehydrodiconiferyl alcohol that has (2S,3R)-configuration. A natural product isolated from several plant species including Allium sativum and Codonopsis pilosula. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as dehydrodiconiferyl alcohol  .


The molecule <smiles>CCC(C)O</smiles> is a secondary alcohol that is butane substituted by a hydroxy group at position 2. It derives from a hydride of a butane.


The molecule <smiles>[H]C(=O)CN1C(=O)C(=O)NN=C1S\C=C\C1=C(N2C(=O)[C@@H](NC(=O)C(=N/OC)\C3=CSC(N)=N3)[C@@]2([H])SC1)C(O)=O</smiles> <smiles>[H]C(=O)CN1C(=O)C(=O)NN=C1S\C=C\C1=C(N2C(=O)[C@@H](NC(=O)C(=N/OC)\C3=CSC(N)=N3)[C@@]2([H])SC1)C(O)=O</smiles> is A cephalosporin compound having (E)-2-{[5,6-dioxo-4-(2-oxoethyl)-1,4,5,6-tetrahydro-1,2,4-triazin-3-yl]sulfanyl}ethenyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(=O)/C=C/C=C\\CCCC(=O)O</smiles> is an oxoicosatetraenoic acid that consists of (5Z,7E,11Z,14Z)-icosatetraenoic acid with the oxo substituent located at position 9. It is an oxoicosatetraenoic acid and an enone. It derives from an arachidonic acid. It is a conjugate acid of a 9-oxo-ETE(1-).


The molecule <smiles>C/C=C\1/C[NH+]2CC[C@]34C5=CC=CC=C5N=C4[C@]2([H])C[C@@]1([C@@]3(CO)C(=O)OC)[H]</smiles> <smiles>C/C=C\1/C[NH+]2CC[C@]34C5=CC=CC=C5N=C4[C@]2([H])C[C@@]1([C@@]3(CO)C(=O)OC)[H]</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative , monoterpenoid indole alkaloid .


The molecule <smiles>C1(C)=C(CC=C)C(CC1OC([C@@H]2[C@H](C2(C)C)C=C(C)C)=O)=O</smiles> <smiles>C1(C)=C(CC=C)C(CC1OC([C@@H]2[C@H](C2(C)C)C=C(C)C)=O)=O</smiles> is A partly enantiopure variant of allethrin consisting of a mixture of two allethrin isomers (1R,trans;1R and 1R,trans;1S) in an approximate ratio of 1:1. Widely registered mosquito adulticide and spatial repellent. Bioallethrin is a synthetic pyrethroid used as a pesticide against household pest insects such as mosquitoes, houseflies and cockroaches. It is also related to or classified as allethrin  .


The molecule <smiles>CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1</smiles> is a member of indolones and a tertiary amine. It has a role as a dopamine agonist, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent.


The molecule <smiles>[C@]12(N(C(=C(CS1)COC)C(=O)O)C([C@H]2NC(=O)/C(=N\O)/C3=CSC(=N3)N)=O)[H]</smiles> <smiles>[C@]12(N(C(=C(CS1)COC)C(=O)O)C([C@H]2NC(=O)/C(=N\O)/C3=CSC(=N3)N)=O)[H]</smiles> is A cephalosporin compound having methoxymethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  .


The molecule <smiles>CC(=O)O.C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N</smiles> is an acetate salt obtained by combining icatibant with acetic acid. Used for the treatment of acute attacks of hereditary angioedema in adult patients. It has a role as a beta-adrenergic antagonist, a bradykinin receptor antagonist and a peptidomimetic. It contains an icatibant.


The molecule <smiles>C/C(=C\CC=1C(=CC(=C(CC(=O)O)C1OC)O)O)/COS(O)(=O)=O</smiles> <smiles>C/C(=C\CC=1C(=CC(=C(CC(=O)O)C1OC)O)O)/COS(O)(=O)=O</smiles> is 2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid.  It is also related to or classified as phenols  . It is also related to or classified as phenylacetic acids .


The molecule <smiles>[H][C@@]12Cc3ccccc3C[N+]1(C)CCc1ccccc21</smiles> <smiles>[H][C@@]12Cc3ccccc3C[N+]1(C)CCc1ccccc21</smiles> is A quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine. Its functional parent is alpha-berbine . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>S(OC=1C(=O)C=2C(OC1C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4OCC(O)[C@H](O)C4O)=CC2O)(O)(=O)=O</smiles> <smiles>S(OC=1C(=O)C=2C(OC1C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4OCC(O)[C@H](O)C4O)=CC2O)(O)(=O)=O</smiles> is quercetin 3-sulfate-7-alpha-arabinopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)O)(CCCC2(C)C)C</smiles> is a diterpenyl phosphate that is the 15-O-diphospho derivative of peregrinol. It is a diterpenyl phosphate, a labdane diterpenoid and a tertiary alcohol. It derives from a peregrinol. It is a conjugate acid of a peregrinol diphosphate(3-).


The molecule <smiles>C[C@@H]1CC[C@H](CC11CO1)C(C)=C</smiles> <smiles>C[C@@H]1CC[C@H](CC11CO1)C(C)=C</smiles> is A spirocyclic epoxide arising from epoxidation of (1R,4R)-4-isopropenyl-1-methyl-2-methylidenecyclohexane. It is also related to or classified as epoxide  . It is also related to or classified as spiro compound .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(OC)=C(OC)C2</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(OC)=C(OC)C2</smiles> is Artemetin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@]2(C[C@]3([C@]4([C@](C[C@H](OC(=O)C)[C@@]3([C@@](C2)(C1=O)[H])[H])(C(O[C@@H](C4)C=5C=COC5)=O)[H])C)[H])[H]</smiles> <smiles>O1[C@@]2(C[C@]3([C@]4([C@](C[C@H](OC(=O)C)[C@@]3([C@@](C2)(C1=O)[H])[H])(C(O[C@@H](C4)C=5C=COC5)=O)[H])C)[H])[H]</smiles> is 8-Epidiosbulbin E acetate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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)C(=O)NC3=CC=C(C=C3)F</smiles> <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)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3R,9R,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]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is Demethylnobiletin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(N[C@@H](C)C(=O)NCC(O)=O)CC[C@H](N)C(O)=O</smiles> <smiles>O=C(N[C@@H](C)C(=O)NCC(O)=O)CC[C@H](N)C(O)=O</smiles> is A tripeptide composed of L-glutamic acid, L-alanine, and glycine residues joined in sequence by peptide linkages. It has the role of mammalian metabolite . Its functional parent is glycine . Its functional parent is L-glutamic acid . Its functional parent is L-alanine . It is also related to or classified as tripeptide  .


The molecule <smiles>S([C@H]1N(C(=O)/C(=C\C2=CC=C(OCC=C(C)C)C=C2)/N(C1=O)C)C)C</smiles> <smiles>S([C@H]1N(C(=O)/C(=C\C2=CC=C(OCC=C(C)C)C=C2)/N(C1=O)C)C)C</smiles> is Fusaperazine F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=C(C=CC(=C1OS(O)(=O)=O)O)C=2OC3=C(C(C2O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)=O)C(=CC(=C3)O)O</smiles> <smiles>C1=C(C=CC(=C1OS(O)(=O)=O)O)C=2OC3=C(C(C2O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)=O)C(=CC(=C3)O)O</smiles> is quercetin 3-glucoside-3'-sulfate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is an O-phosphocorrinoid that is cobinamide phosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is an O-phosphocorrinoid and a member of adenosines. It derives from a cobinamide. It is a conjugate acid of an adenosylcobinamide phosphate(1-).


The molecule <smiles>Nc1cc(O)cc(c1)C([O-])=O</smiles> <smiles>Nc1cc(O)cc(c1)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 3-amino-5-hydroxybenzoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as aminobenzoate , monohydroxybenzoate .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)CO</smiles> is (Z)-Resveratrol 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>OC1C=2C(NC1)=CC(O)=C(O)C2</smiles> <smiles>OC1C=2C(NC1)=CC(O)=C(O)C2</smiles> is A member of the class of indoles that is indoline with hydroxy substituents at positions 3,5 and 6.  It is also related to or classified as catechols  . It is also related to or classified as indoles .


The molecule <smiles>C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)OC(=O)CC(C)C)O)C(=C)C(=O)O2</smiles> is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.


The molecule <smiles>C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)O)O)O)O)O)O)C5=CC=C(C(=C5)OC)OC)OC)OC</smiles> <smiles>C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)O)O)O)O)O)O)C5=CC=C(C(=C5)OC)OC)OC)OC</smiles> is quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C=CC(=C(C)C)C(=C4)CCC(=O)O)C)C</smiles> is a terpene lactone isolated from the stems and roots of Kadsura lancilimba and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a terpene lactone, a tricyclic triterpenoid, a delta-lactone and a monocarboxylic acid.


The molecule <smiles>[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid and coenzyme A. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid . It is also related to or classified as cholestanoyl-CoA .


The molecule <smiles>O=C1NC(=O)N(C1(C)C)CO</smiles> <smiles>O=C1NC(=O)N(C1(C)C)CO</smiles> is an imidazolidine-2,4-dione substituted by a hydroxymethyl group at position 1 and two methyl groups at position 5. It is approved by the FDA for use as an adjuvant in the bleaching of recycled paper and board used in food packaging, and is also a decomposition product of DMDM hydantoin, a preservative and antimicrobial agent used in cosmetics and personal care products. It has the role of antimicrobial agent .  It is also related to or classified as hemiaminal  . It is also related to or classified as imidazolidine-2,4-dione .


The molecule <smiles>C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)O)O)O)O)C6=CC=C(C=C6)O)O)OC</smiles> <smiles>C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)O)O)O)O)C6=CC=C(C=C6)O)O)OC</smiles> is rhamnocitrin 3-rhamninoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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]2O)O)CO)O)CO)O)O</smiles> is an amino disaccharide that is D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivative. It is an amino disaccharide, a glycosylglucose derivative and a member of acetamides. It derives from a D-glucopyranose and a N-acetyl-alpha-D-glucosamine.


The molecule <smiles>c1ccc2c(c1)c1ccccc1c1ccccc21</smiles> <smiles>c1ccc2c(c1)c1ccccc1c1ccccc21</smiles> is an ortho-fused polycyclic arene consisting of four fused benzene rings. It is also related to or classified as ortho-fused polycyclic arene .


The molecule <smiles>O=C1C2=C(O)C=3O[C@H](C[C@@H](C3C(=C2C(=O)C=C1OC)O)OC)CC(=O)C</smiles> <smiles>O=C1C2=C(O)C=3O[C@H](C[C@@H](C3C(=C2C(=O)C=C1OC)O)OC)CC(=O)C</smiles> is 4-O-methyl erythrostominone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C</smiles> <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)C</smiles> is 4-(dimethylamino)-N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(C=C(O)C=C2O)/C=C/C3=CC=C(O)C=C3</smiles> <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(C=C(O)C=C2O)/C=C/C3=CC=C(O)C=C3</smiles> is (E)-2-Glucosyl-3,4',5-trihydroxystilbene. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>OC(=O)CCCCCC(C(=O)O)N</smiles> <smiles>OC(=O)CCCCCC(C(=O)O)N</smiles> is an alpha-amino acid that is octanedioic acid substituted by an amino group at position 2. It is also related to or classified as alpha-amino acid  .


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCCCCC(=O)O)S(=O)(=O)[O-]</smiles> is a sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm. It has a role as a fluorochrome.


The molecule <smiles>C=1(C=C(O)C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@@H]5O[C@H]([C@H](C(C5OC(=O)\C=C(\C)/C=C/[C@@]6([C@]7(CO[C@@]6(C[C@H](C7)O)C)C)O)O)O)CO)OC</smiles> <smiles>C=1(C=C(O)C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@@H]5O[C@H]([C@H](C(C5OC(=O)\C=C(\C)/C=C/[C@@]6([C@]7(CO[C@@]6(C[C@H](C7)O)C)C)O)O)O)CO)OC</smiles> is rhamnocitrin 3-glucoside-4'-(2''-dihydrophaseoylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as heptadecyl. It is a conjugate acid of a 1-heptadecylglycerone 3-phosphate(2-).


The molecule <smiles>N[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O</smiles> <smiles>N[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O</smiles> is A gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy groups are replaced by oxo and amino groups respectively. Its functional parent is shikimic acid . It is also related to or classified as secondary alpha-hydroxy ketone  .    It is also related to or classified as enone  . It is also related to or classified as gamma-amino acid , 4-oxo monocarboxylic acid , 5-hydroxy monocarboxylic acid .


The molecule <smiles>CNCCC1=CC=C(C=C1)O</smiles> is a member of tyramines. It has a role as a mouse metabolite. It is a conjugate base of a N-methyltyraminium.


The molecule <smiles>N[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O</smiles> <smiles>N[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O</smiles> is AminoDHQ. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C(CN2CCOCC2)CN(N)C1=O</smiles> <smiles>O1C(CN2CCOCC2)CN(N)C1=O</smiles> is A member of the class of oxazolidinones that is 3-amino-1,3-oxazolidin-2-one substituted by a morpholin-4-ylmethyl group at position 5. It is the metabolite of furaltadone,  a broad-spectrum antibacterial drug which was widely used as an additive in livestock and aquaculture feed. It has the role of xenobiotic metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as morpholines , oxazolidinone .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)N</smiles> is an adenosine and a guanosine connected by a 3'->5 phosphate linkage; major species at pH 7.3.; major species at pH 7.3. It is a member of adenosines and a member of guanosines.


The molecule <smiles>CC(=C)[C@@H]1CC=C(C)C2(CO2)C1</smiles> <smiles>CC(=C)[C@@H]1CC=C(C)C2(CO2)C1</smiles> is A spirocyclic epoxide obtained by formal addition of a methylene group to the carbonyl moiety of 5-isopropenyl-2-methylcyclohex-2-en-3-one. It is also related to or classified as epoxide  . It is also related to or classified as spiro compound .


The molecule <smiles>C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)OC(=O)/C=C/C5=CC=C(C=C5)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)C7=CC=C(C=C7)O)O)O</smiles> <smiles>C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)OC(=O)/C=C/C5=CC=C(C=C5)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)C7=CC=C(C=C7)O)O)O</smiles> is kaempferol 3-rhamnosyl-(1->3)(4'''-p-coumarylrhamnosyl)(1->6)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)NC1[C@H](O[C@@H](C(C1O)O)CO)OP(=O)([O-])[O-]</smiles> is an N-acetyl-D-hexosamine 1-phosphate(2-) in which the anomeric centre has alpha-configuration. It is a conjugate base of a N-Acetyl-alpha-D-hexosamine 1-phosphate.


The molecule <smiles>[H][C@]1(C[C@H](CC[NH+]1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> <smiles>[H][C@]1(C[C@H](CC[NH+]1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> is A tertiary ammonium ion that is the conjugate acid of iptacopan resulting from the protonation of the piperidine nitrogen; Major species at pH 7.3. It is a conjugate acid of iptacopan . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10R)-9-[(dimethylamino)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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>FC=1C(=C(OC2=CC=C(OC)C=C2)C=CC1)C#N</smiles> <smiles>FC=1C(=C(OC2=CC=C(OC)C=C2)C=CC1)C#N</smiles> is an aromatic ether that is diphenyl ether substituted by a cyano group, fluoro group and a methoxy group at positions 1,2 and 4, respectively. Its functional parent is diphenyl ether . It is also related to or classified as nitrile  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)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]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl[C@H]1C(O)=C(C(=N)[C@H]([C@@H]1O)O)C(=O)N</smiles> <smiles>Cl[C@H]1C(O)=C(C(=N)[C@H]([C@@H]1O)O)C(=O)N</smiles> is 3-amino-2-carboxamine-6(R)-chloro-4(R),5(S)-dihydroxy-cyclohex-2-en-1-one. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>C1(=C2C(=CC(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O)O)O[C@H]5C([C@H]([C@H](C(O5)C)O)OC(C)=O)O)OC(=CC2=O)C6=CC=C(C=C6)OC)O</smiles> <smiles>C1(=C2C(=CC(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O)O)O[C@H]5C([C@H]([C@H](C(O5)C)O)OC(C)=O)O)OC(=CC2=O)C6=CC=C(C=C6)OC)O</smiles> is acacetin 7-O-[6''-O-glucosyl]-2''-O-(3'''-acetylrhamnosyl)glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=C(C(=O)NC(=O)C1=O)C2=C(NC(=O)C(=C2)[O-])[O-]</smiles> is an organic anion obtained by selective deprotonation of the hydroxy groups at positions 2 and 2' of nicotine blue; major species at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nicotine blue.


The molecule <smiles>O=C(O)/C=C/C=C/C=C/C=C/[C@@H](O)C</smiles> <smiles>O=C(O)/C=C/C=C/C=C/C=C/[C@@H](O)C</smiles> is (2E, 4E, 6E, 8E)-10-hydroxyundeca-2,4,6,8-tetraenoic acid. It is also related to or classified as carbonyl compound .


The molecule <smiles>COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC</smiles> is a tetramine that is N,N'-bis(6-aminohexyl)octane-1,8-diamine where the primary amino groups both carry 2-methoxybenzyl substituents. It has a role as a muscarinic antagonist. It is a tetramine and an aromatic ether. It is a conjugate base of a methoctramine(4+).


The molecule <smiles>O(C1=C(C=CC(O)=C1)C(=O)C)S(O)(=O)=O</smiles> <smiles>O(C1=C(C=CC(O)=C1)C(=O)C)S(O)(=O)=O</smiles> is an acetophenone substituted by a sulfooxy group at position 2 and by a hydroxy group at position 4. It has the role of mouse metabolite .  It is also related to or classified as phenols  . It is also related to or classified as acetophenones , aryl sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCc1cc(C)c(C)c(O)c1O</smiles> <smiles>CCCCCCCCCCCCCCCc1cc(C)c(C)c(O)c1O</smiles> is catechol substituted at positions 5 and 6 (3 and 4) with methyl groups and at position 6 (3) with a pentadecyl group. It has the role of allergen . It has the role of hapten . It is also related to or classified as catechols  .


The molecule <smiles>C1(=C2C(=CC(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@H](C(O5)C)O)O)O)OC(=CC2=O)C6=CC=C(C=C6)OC)O</smiles> <smiles>C1(=C2C(=CC(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@H](C(O5)C)O)O)O)OC(=CC2=O)C6=CC=C(C=C6)OC)O</smiles> is acacetin 7-O-[2'''-O-rhamnosyl]-2''-O-glucosylglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of estriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estriol 3-O-(beta-D-glucuronide).


The molecule <smiles>CCN(CC)CC(=O)Nc1c(C)cccc1C</smiles> <smiles>CCN(CC)CC(=O)Nc1c(C)cccc1C</smiles> is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has the role of xenobiotic . It has the role of local anaesthetic . It has the role of anti-arrhythmia drug . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is glycinamide .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as benzenes , tertiary amino compound .


The molecule <smiles>OC(=O)COc1cccc2ccccc12</smiles> <smiles>OC(=O)COc1cccc2ccccc12</smiles> is 1-naphthyloxyacetic acid. Its functional parent is 1-naphthol . It is also related to or classified as naphthyloxyacetic acid .


The molecule <smiles>C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is dianion of GDP-L-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O=C(C1=C2C(NC=C2)=CC=C1)[H]</smiles> <smiles>O=C(C1=C2C(NC=C2)=CC=C1)[H]</smiles> is A heteroarenecarbaldehyde that is indole in which the hydrogen at position 4 has been replaced by a formyl group. It has the role of algal metabolite . It is also related to or classified as indoles , heteroarenecarbaldehyde .


The molecule <smiles>[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O</smiles> is the L-enantiomer of altrarate(2-). It is a conjugate base of a L-altrarate(1-). It is an enantiomer of a D-altrarate(2-).


The molecule <smiles>N(CCCCCCNC(N(C(NCCCCCCN=C=O)=O)CCCCCCN=C=O)=O)=C=O</smiles> <smiles>N(CCCCCCNC(N(C(NCCCCCCN=C=O)=O)CCCCCCN=C=O)=O)=C=O</smiles> is A derivative of biuret having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions. Its functional parent is biuret . It is also related to or classified as triisocyanate .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C=C3)CO)[C@@H]5OCC(O)([C@@H]5O)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C=C3)CO)[C@@H]5OCC(O)([C@@H]5O)CO</smiles> is isoliquiritigenin 4'-O-glucoside 4-O-apiofuranosyl-(1'''->2''')-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)(C)F)C)O)(C)O</smiles> is an erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug. It has a role as an antibacterial drug. It is an erythromycin derivative, an organofluorine compound, a cyclic ketone and a semisynthetic derivative. It derives from an erythromycin A.


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin Y. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent. It is a conjugate base of an aclacinomycin Y(1+). It is a tautomer of an aclacinomycin Y.


The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9R,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=CC=C1O)OS(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of quinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a marine xenobiotic metabolite. It is a conjugate base of a quinol sulfate.


The molecule <smiles>CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3</smiles> is a tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent and a calcium channel blocker. It is a tertiary amine and a member of pyrrolidines.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CNC(=O)O/N=C(/C(=O)N(C)C)\\SC</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an antinematodal drug and an agrochemical. It derives from a methylcarbamic acid.


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O</smiles> is the organophosphate oxoanion obtained by deprotonation of the diphosphate hydroxy groups of the reduced form of flavin adenine dinucleotide (FADH2). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a FADH2.


The molecule <smiles>[H][C@@]1(C[C@@]2([H])[C@@H](O)[C@]3([H])C(=C)[C@H](C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@@]1(C[C@@]2([H])[C@@H](O)[C@]3([H])C(=C)[C@H](C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O</smiles> is A taxane diterpenoid that is taxusin substituted by hydroxy groups at positions 2alpha and 7beta. Its functional parent is taxusin .  It is also related to or classified as acetate ester  . It is also related to or classified as carbotricyclic compound , taxane diterpenoid .


The molecule <smiles>CCC/C=C\\1/C2=C(CCCC2)C(=O)O1</smiles> is a member of the class of 2-benzofurans that is 4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one carrying an additional butylidene substituent at position 3. It is a member of 2-benzofurans, a gamma-lactone and an olefinic compound.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=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 (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenic acid metabolism It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-).


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](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)O</smiles> is a 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a trilinoleoyl 2-monolysocardiolipin(2-).


The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)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</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 (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C12L (CHEBI:190285) bound to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc oligosaccharide via a beta-linkage. It has the role of epitope . Its functional parent is N-(1-hydroxydodecan-2-yl)tetracosanamide . Its functional parent is alpha-L-Fucp-(1->6)-[beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-beta-D-GlcNAc . It is also related to or classified as artificial glycosphingolipid .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6S,7S,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine It has a role as an antineoplastic agent. It is a member of isoquinolines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC</smiles> is a phosphatidylcholine 24:0 where the acyl groups at position 1 and 2 are palmitoyl and capryloyl respectively. It is a phosphatidylcholine 24:0 and an octanoate ester. It derives from a hexadecanoic acid.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-42081. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=O)N(C1=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[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)O)O)O</smiles> is a trisaccharide derivative in which a trisaccharide consisting of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with the glucosyl residue at the reducing end being linked glycosidically to the terminal amide nitrogen of 19-maleimido-17-oxo-4,7,10,13-tetraoxa-16-azanonadecan-1-amide. It is a trisaccharide derivative and a member of maleimides.


The molecule <smiles>O1C(=CC[C@H]([C@H]1O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@@](O)(C)[C@@H]([C@H]3O)NC)[C@H](N)C[C@@H]2N)N)CNC</smiles> <smiles>O1C(=CC[C@H]([C@H]1O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@@](O)(C)[C@@H]([C@H]3O)NC)[C@H](N)C[C@@H]2N)N)CNC</smiles> is G-52. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=CC=C2)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a methyl group at position 3', hydroxy groups at positions 2' and 4' and a methoxy group at position 6'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It derives from a trans-chalcone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)CCCCCCCCCCCCCCCC</smiles> is A carboxamide consisting of a 1-hydroxyoctadecan-2-yl moiety linked via nitrogen to tetracosanamide. A ceramide mimetic, it is composed of a saturated C18-phytosphingosine and lignoceric acid (C24:0). It has the role of ceramide mimetic . It has the role of epitope . It is also related to or classified as carboxamide  .


The molecule <smiles>C[C@@H]1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](CC(=C)C1O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.


The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)[O-])Cl)Cl)[O-]</smiles> is dianion of tetrachlorohydroquinone arising from deprotonation of both phenol groups; major species at pH 7.3. It is a conjugate base of a tetrachlorohydroquinone.


The molecule <smiles>C[C@H](O)CP(O)(O)=O</smiles> <smiles>C[C@H](O)CP(O)(O)=O</smiles> is 2-Hydroxypropylphosphonic acid with S configuration at the chiral centre. It is a conjugate acid of (S)-2-hydroxypropylphosphonate . It is also related to or classified as 2-hydroxypropylphosphonic acid  .


The molecule <smiles>O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A D-ribofuranose 5-phosphate with an beta-configuration at anomeric position. It is also related to or classified as D-ribofuranose 5-phosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a Mycoplasma genitalium metabolite and a human blood serum metabolite. It is a N-acylsphingosine, a Cer(d34:1) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.


The molecule <smiles>C1O[C@@H]1c1ccccc1</smiles> <smiles>C1O[C@@H]1c1ccccc1</smiles> is the (R)-enantiomer of styrene oxide. It is also related to or classified as styrene oxide  .


The molecule <smiles>Cc1ncc(C[n+]2cccc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1</smiles> <smiles>Cc1ncc(C[n+]2cccc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1</smiles> is A pyridinium ion that is the O-pyrophosphoryl derivative of pyrithiamine. It has the role of antimicrobial agent . Its functional parent is pyrithiamine . It is also related to or classified as pyridinium ion .


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N</smiles> is a monobactam obtained by formal condensation of the carboxy group of (2R)-amino(4-hydroxyphenyl)acetic acid with the amino group of (2R)-[(3S)-3-amino-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetic acid It has a role as a bacterial metabolite. It is a monobactam, a polyphenol, an oxo monocarboxylic acid and a secondary amino compound. It is a tautomer of a nocardicin G zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C12L (CHEBI:190285) bound to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc oligosaccharide via a beta-linkage. It has the role of epitope . Its functional parent is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc . Its functional parent is N-(1-hydroxydodecan-2-yl)tetracosanamide . It is also related to or classified as artificial glycosphingolipid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C182L (CHEBI:190504) bound to a beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc oligosaccharide via a beta-linkage. It has the role of epitope . Its functional parent is N-(1-hydroxyoctadecan-2-yl)tetracosanamide . It is also related to or classified as artificial glycosphingolipid .


The molecule <smiles>C[C@@H]([NH2+]CC1=C2C(=CC(=C1)Br)NC(=O)C(=O)N2)P(=O)(O)O</smiles> is an organic cation that is the conjugate acid of CGP 78608, arising from protonation of the secondary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a CGP 78608 hydrochloride.


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F</smiles> is (6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has a role as a metabolite. It is an indolyl carbohydrate, an O-acyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-42087. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@@]2(CCl)O)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C3=CC(=O)OC3</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata and has been shown to exhibit neuroprotective activity. It has a role as a plant metabolite and a neuroprotective agent. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol.


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=NC=C3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CCCC5</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3=CC=NC=C3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is [(8S,9R,10S)-9-[4-(1-cyclopentenyl)phenyl]-6-(pyridin-4-ylmethyl)-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>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O</smiles> is an aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues. It has a role as a plant activator and a Saccharomyces cerevisiae metabolite. It is an aminoglycan and an exopolysaccharide. It is a conjugate base of a cationic chitosan.


The molecule <smiles>C1CC[NH2+]C(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F</smiles> is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)[O-]</smiles> is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of daidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a phytoestrogen, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a conjugate base of a daidzein.


The molecule <smiles>[Cs+].[H]C([O-])=O</smiles> <smiles>[Cs+].[H]C([O-])=O</smiles> is the organic caesium salt of formic acid. It is also related to or classified as organic caesium salt .


The molecule <smiles>C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CCC(=C5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C(C)C)C)C</smiles> is a triterpenoid that consists of hop-17(21)-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-17(21)-ene.


The molecule <smiles>CCC(=O)NC[C@@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> <smiles>CCC(=O)NC[C@@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-42103. It is also related to or classified as benzenes , ring assembly , azetidines .