The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6R,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(\\C)/CCC=C(C)C)COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C</smiles> is a triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate. It has a role as a human metabolite. It is a conjugate base of a presqualene diphosphate.


The molecule <smiles>C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F</smiles> <smiles>C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F</smiles> is A quaternary ammonium ion that is the N,N,N-trimethyl derivative of 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)aniline. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NC3=C(C=NN3C)C#N</smiles> <smiles>CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NC3=C(C=NN3C)C#N</smiles> is N-(4-cyano-2-methyl-3-pyrazolyl)-5-(4-methylphenyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group. It is a penicillin and a penicillin allergen. It derives from an ampicillin.


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C=NNC(=O)C2=CC=CC=N2</smiles> <smiles>CC(C)(C)C1=CC=C(C=C1)C=NNC(=O)C2=CC=CC=N2</smiles> is N-[(4-tert-butylphenyl)methylideneamino]-2-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)[O-])O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5-trihydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',4',5-trihydroxy-3,7-dimethoxyflavone.


The molecule <smiles>[C@@H]1([C@@H](O1)C(=O)O)C(=O)O</smiles> is the trans-2,3-epoxy derivative of succinic acid. It is an epoxide and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a trans-2,3-epoxysuccinate(2-).


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@@H](CO2)C)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@@H](CO2)C)C)OC)C</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>BrC1=CC(C\2=C(C(O/C2=C\C3=CC(Br)=C(O)C(Br)=C3)=O)C(=O)C4=CC(Br)=C(O)C(Br)=C4)=CC(Br)=C1O</smiles> <smiles>BrC1=CC(C\2=C(C(O/C2=C\C3=CC(Br)=C(O)C(Br)=C3)=O)C(=O)C4=CC(Br)=C(O)C(Br)=C4)=CC(Br)=C1O</smiles> is cadiolide B. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(C(CCCCCC(=O)[O-])N)N</smiles> is an amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a nonanoate. It is a conjugate base of a 7,8-diaminononanoic acid.


The molecule <smiles>[NH+](=O)[O-].[Cl-]</smiles> is a nitro compound in which the nitrogen of the nitro group is bonded to a chlorine. It is used as a nitrating and chlorinating agent in organic synthesis. It has a role as an oxidising agent, an apoptosis inducer and a reagent. It is a nitro compound and a chlorine molecular entity.


The molecule <smiles>CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is a C5-acylcarnitine in which the acyl group specified is valeroyl. It has a role as a metabolite. It derives from a valeric acid.


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol consisting of an ergostane skeleton with double bonds at 7- and 22-positions. It has a role as a metabolite, an anti-HSV-1 agent, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antifungal agent. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>NNC(N)=S</smiles> <smiles>NNC(N)=S</smiles> is A member of the class of thioureas that is thiourea in which a hydrogen of one of the amino groups is replaced by an amino group. It is also related to or classified as hydrazines  . It is also related to or classified as thiocarboxamide , thioureas .


The molecule <smiles>CC[C@@H](C)/C=C(\\C)/C=C\\[C@H]([C@@](C)(C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(=O)N)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC1=O)COC)C)[C@@H](C)O)[C@@H](C3=CC=C(C=C3)O)OC)C(C)C)O)O</smiles> is a cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines. It has a role as an anti-HIV-1 agent, a marine metabolite and an antineoplastic agent. It is a cyclodepsipeptide, an olefinic compound, a secondary alcohol and a tertiary alcohol.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of octanoic (caprylic) acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It is an octanoate ester, a chloroindole and a bromoindole. It derives from an indoxyl.


The molecule <smiles>CCCCCCCCCC(CCCCCCCC(=O)[O-])O</smiles> is a hydroxy saturated fatty acid anion that is the conjugate base of 9-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-hydroxyoctadecanoic acid.


The molecule <smiles>OC1=NC=C(C=C1)C1=NCCC1</smiles> <smiles>OC1=NC=C(C=C1)C1=NCCC1</smiles> is A monohydroxypyridine that is myosmine substituted by a hydroxy group at position 6; major microspecies at pH 7.3. It is a metabolite of nornicotine produced by Shinella sp. strain HZN7. It has the role of bacterial xenobiotic metabolite . Its functional parent is myosmine . It is also related to or classified as pyrroline  . It is also related to or classified as monohydroxypyridine .


The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)O)(=O)O</smiles> <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)O)(=O)O</smiles> is A CDP-D-glucose having alpha-configuration at the anomeric centre. It is a conjugate acid of CDP-alpha-D-glucose(2-) . It is also related to or classified as CDP-D-glucose  .


The molecule <smiles>CC1=C[C@H]2[C@@]3(CC[C@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C)(C)C)O)C</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin E. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin E.


The molecule <smiles>C([C@@H]([C@H](C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is the D-threo-form of isocitrate(3-). It has a role as a fundamental metabolite. It is a conjugate base of a D-threo-isocitric acid. It is an enantiomer of a L-threo-isocitrate(3-).


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)C</smiles> is 2alpha-hydroxyisomotiol. It has the role of fungal metabolite . Its functional parent is isomotiol . It is also related to or classified as triterpenoid  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-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>C1CN(CCC1C(=O)ON2C(=O)CCC2=O)S(=O)(=O)C3=CC=CC=C3C4=C5C=CC(=[N+]6CC7=CC=CC=C7C6)C=C5OC8=C4C=CC(=C8)N9CC1=CC=CC=C1C9.[Cl-]</smiles> is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY21 succinimidyl ester(1+).


The molecule <smiles>C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)\\C)/C=C/C(C(C)(C)O)OC</smiles> is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an acetate ester, an enone, an ether and an oxo monocarboxylic acid. It is a conjugate acid of a globostellatate C(1-).


The molecule <smiles>CC(=CC/C=C(\\C)/CCO)C</smiles> is a homoallylic alcohol that is 2,6-dimethylocta-2,5-diene in which a hydrogen of the methyl group at position 8 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol, a primary alcohol and a monoterpenoid.


The molecule <smiles>N[C@@H](Cc1cccc(O)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1cccc(O)c1)C(O)=O</smiles> is A hydroxyphenylalanine that is L-phenylalanine with a substituent hydroxy group at position 3. It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as hydroxyphenylalanine , non-proteinogenic L-alpha-amino acid , L-phenylalanine derivative .


The molecule <smiles>CC1(C)C=CC2=C(C=3CCC(C)(C)OC3C=4C(C(=COC24)C=5C=CC(=C(C5)O)O)=O)O1</smiles> <smiles>CC1(C)C=CC2=C(C=3CCC(C)(C)OC3C=4C(C(=COC24)C=5C=CC(=C(C5)O)O)=O)O1</smiles> is isopomiferin is a prenylated isoflavonoid, collapses the tumor checkpoint module (TCM) and suppresses both MYCN and TEAD4 in MYCN-amplified NBL cells. It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C25H41NO6 that is isolated from several Aconitum species. It has the role of antifeedant . It has the role of plant metabolite . It is also related to or classified as diol  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , bridged compound , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>CCN(C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C(C)C</smiles> is a member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an ethyl group and by an isopropyl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of guanidines, an aromatic amine, an organochlorine compound, a tertiary amino compound, a member of pyrazines and a monocarboxylic acid amide. It derives from an amiloride.


The molecule <smiles>O([C@@]12[C@@H]([C@H]([C@@](C1=O)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(O)C=C3)C)C</smiles> <smiles>O([C@@]12[C@@H]([C@H]([C@@](C1=O)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(O)C=C3)C)C</smiles> is A neolignan with formula C20H22O5, originally isolated from Piper kadsura. It has the role of platelet-activating factor receptor antagonist . It has the role of plant metabolite . It is also related to or classified as guaiacols  .     It is also related to or classified as enone  . It is also related to or classified as neolignan , bridged compound , carbobicyclic compound , cyclic ketone .


The molecule <smiles>C=CC[C@@]1(COC(=N1)C2=CC=C(C=C2)OCCCO)C(=O)NCCN3CCOCC3</smiles> <smiles>C=CC[C@@]1(COC(=N1)C2=CC=C(C=C2)OCCCO)C(=O)NCCN3CCOCC3</smiles> is (4R)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-morpholinyl)ethyl]-4-prop-2-enyl-5H-oxazole-4-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)C\C=C\C=C(/O)C(O)=O</smiles> <smiles>OC(=O)C\C=C\C=C(/O)C(O)=O</smiles> is A dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4E-geoisomer). It has the role of mouse metabolite . It is a conjugate acid of 2-hydroxyhepta-2,4-dienedioate .   It is also related to or classified as enol  . It is also related to or classified as polyunsaturated dicarboxylic acid , dicarboxylic fatty acid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)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 2-hydroxyestrone 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, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxyestrone 3-O-(beta-D-glucuronide).


The molecule <smiles>CC1=CC[C@@H](C=C1)[C@H](C)CCC=C(C)C</smiles> is a sesquiterpene that is 2-methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (R configuration). 7-Epizingiberene is a specific sesquiterpene with toxic and repellent properties that is produced and stored in glandular trichomes. It has a role as an insect repellent and a semiochemical. It is a sesquiterpene and a cycloalkene.


The molecule <smiles>N[C@@H](CC(=O)c1ccccc1N)C(O)=O</smiles> <smiles>N[C@@H](CC(=O)c1ccccc1N)C(O)=O</smiles> is A kynurenine that has L configuration. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of L-kynureninate . It is also related to or classified as kynurenine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=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 a saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of tetracosanoyl-CoA. The major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a tetracosanoyl-CoA.


The molecule <smiles>C([C@@H](C(=O)N[C@@H](CO)C(=O)O)N)C(=O)O</smiles> is a dipeptide composed of L-aspartic acid and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-serine.


The molecule <smiles>CN1C(=O)C(=CC2=CC=C(C=C2)OC(=O)C3=CC=CO3)SC1=S</smiles> <smiles>CN1C(=O)C(=CC2=CC=C(C=C2)OC(=O)C3=CC=CO3)SC1=S</smiles> is 2-furancarboxylic acid [4-[(3-methyl-4-oxo-2-sulfanylidene-5-thiazolidinylidene)methyl]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C(CCC=O)C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+]</smiles> is a leukotriene anion that is the conjugate base of leukotriene E4 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion and a dicarboxylic acid monoanion. It is a conjugate base of a 20-oxoleukotriene E4.


The molecule <smiles>C[C@@H]1[C@H](C[C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-sugar having 3,6-dideoxy-D-glucose as the sugar component. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-3,6-dideoxy-D-glucose(2-).


The molecule <smiles>CNC(N)=O</smiles> <smiles>CNC(N)=O</smiles> is A member of the class of ureas that is urea substituted by a methyl group at one of the nitrogen atoms. It is also related to or classified as ureas .


The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]</smiles> <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C24H39NO9 that is isolated from the roots of Aconitum carmichaelii. It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as pentol  .  It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , bridged compound , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a 17,18-EETeTr(1-) in which the epoxy group has (17R,18S)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(R),18(S)-EETeTr.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is diacylated at the 2- and 3-positions with palmitic acid. It has a role as a bacterial metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-).


The molecule <smiles>CC(=O)NC1=CC2=C(C=CC3=CC=CC=C32)OC1=O</smiles> <smiles>CC(=O)NC1=CC2=C(C=CC3=CC=CC=C32)OC1=O</smiles> is N-(3-oxo-2-benzo[f][1]benzopyranyl)acetamide. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])OP(=O)([O-])OCC[NH3+])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid A 1-(2-aminoethyl diphosphate); major species at pH 7.3. It is a lipid A oxoanion and a lipid A 1-(2-aminoethyl diphosphate) oxoanion. It is a conjugate base of a lipid A 1-(2-aminoethyl diphosphate).


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a dATP(3-).


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine 36:2 in which the phosphatidyl acyl groups at positions 1 and 2 are both oleoyl. Its functional parent is oleic acid . It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine  . It is also related to or classified as 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CO)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-tryptophan. It derives from a L-serine and a L-tryptophan.


The molecule <smiles>CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(C)C</smiles> is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,4aS,8aS enantiomer). It has a role as a metabolite. It is a cadinene and a member of octahydronaphthalenes. It is an enantiomer of a (+)-gamma-cadinene.


The molecule <smiles>COC1=CC(=CC2=C1OC(C2COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a guaiacyl lignin that is glycosmisic acid in which the alcoholic hydrogen is replaced by a sulfo group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a guaiacyl lignin, an alkyl sulfate and a member of guaiacols. It derives from a glycosmisic acid.


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutamyl-L-amino acid that is the N-(L-gamma-glutamyl) derivative of L-leucine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Val(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:4 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 38:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)[O-]</smiles> is a benzoate that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group. It is a member of benzoates and an amidobenzoate. It derives from an anthranilate. It is a conjugate base of a N-benzoylanthranilic acid.


The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O</smiles> is an indole alkaloid, an alkaloid ester and a methyl ester. It is a conjugate base of a strictosidine aglycone(1+).


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC[C@@H](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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is tetraanion of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA.


The molecule <smiles>C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3</smiles> is an organic cation that is the conjugate acid of (S)-atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-atropine.


The molecule <smiles>CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O</smiles> is a quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase. It has a role as an antibacterial drug, a DNA synthesis inhibitor, a xenobiotic and an environmental contaminant. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, a quinolone, a quinolone antibiotic and a fluoroquinolone antibiotic.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A disaccharide that is D-arabinofuranose in which the hydroxy group at position 2 has been converted into the corresponding D-mannopyranosyl derivative. Its functional parent is D-mannopyranose . Its functional parent is D-arabinofuranose .  It is also related to or classified as glycoside  . It is also related to or classified as glycosylarabinose .


The molecule <smiles>C1CC1[C@@]2([C@]([C@]([C@](CO)([H])O2)([H])O)([H])O)N3C=NC4=C3NC(=N)N=C4O</smiles> <smiles>C1CC1[C@@]2([C@]([C@]([C@](CO)([H])O2)([H])O)([H])O)N3C=NC4=C3NC(=N)N=C4O</smiles> is manganese (III) meso-tetrakis(N-ethylpyridinium-2-yl)porphyrin. It has the role of enzyme mimic . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC=O)O</smiles> is an N-formyl amino acid that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a formyl group. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-formyl amino acid and a N-acyl-L-tyrosine.


The molecule <smiles>CSCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It derives from a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O</smiles> is A D-galactosamine 1-phosphate compound having an N-acetyl substituent. It has the role of human metabolite . It is also related to or classified as D-galactosamine 1-phosphate  .


The molecule <smiles>O=C(N[C@@H](CC(C)C)CC(O)=O)C[C@@H](N)C</smiles> <smiles>O=C(N[C@@H](CC(C)C)CC(O)=O)C[C@@H](N)C</smiles> is (3S)-3-{[(3S)-3-Aminobutanoyl]amino}-5-methylhexanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>NCCCC(=O)C1=CN=C(O)C=C1</smiles> <smiles>NCCCC(=O)C1=CN=C(O)C=C1</smiles> is A hydroxypyridine that is pyridine substituted by 4-aminobutanoyl and hydroxy groups at positions 3 and 6, respectively. It is a metabolite of nornicotine produced by Shinella sp. strain HZN7. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as hydroxypyridine , primary amino compound , aromatic ketone .


The molecule <smiles>C(=C/C(=C(\\C(=O)O)/N)/C(=O)[O-])\\C=O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.


The molecule <smiles>CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C</smiles> is a retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a retinoid and a vitamin A. It derives from an all-trans-retinol.


The molecule <smiles>[H][C@]12C[C@@H](C)C[C@@H](C)[C@]1([H])[C@@H](\C([O-])=C1\C(=O)N[C@@H](C[C@](C)(O)C([O-])=O)C1=O)[C@]([H])(C=C2)C(\C)=C\C</smiles> <smiles>[H][C@]12C[C@@H](C)C[C@@H](C)[C@]1([H])[C@@H](\C([O-])=C1\C(=O)N[C@@H](C[C@](C)(O)C([O-])=O)C1=O)[C@]([H])(C=C2)C(\C)=C\C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of sch 210972 resulting from the deprotonation of the carboxy and hydroxy groups. Major microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranose derivative. Its functional parent is alpha-D-Manp-(1->2)-D-Manp . It is also related to or classified as mannotriose .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose resicues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is N-acetyl-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C1=CC2=NC=CC(=C2C=C1/C=C\\3/C(=O)NC(=O)S3)C4=CC=NC=C4</smiles> is a thiazolidinone that is the 5-{[4-(pyridin-4-yl)quinolin-6-yl]methylene} derivative of 1,3-thiazolidine-2,4-dione. A PI3K inhibitor It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of quinolines, a member of pyridines and a thiazolidinone.


The molecule <smiles>C1C=NN=C1</smiles> is a pyrazole. It is a conjugate acid of a 4H-pyrazol-4-ide. It is a tautomer of a 3H-pyrazole and a 1H-pyrazole.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC(=O)OC1CC2=CC(=C(C(=C2)O)O)O</smiles> is a butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3,4,5-trihydroxyphenyl group. It has a role as a human urinary metabolite. It is a butan-4-olide and a benzenetriol. It derives from a gamma-valerolactone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CC(C)[NH2+]C[C@@H](C1=CC(=CC(=C1)O)O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of (R)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-orciprenaline. It is an enantiomer of a (S)-orciprenaline(1+).


The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5</smiles> <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5</smiles> is cyclobutyl-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-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>CC1=C(SC2=NC=NC(=C12)NCC(C)(C)N3CCOCC3)C</smiles> <smiles>CC1=C(SC2=NC=NC(=C12)NCC(C)(C)N3CCOCC3)C</smiles> is 5,6-dimethyl-N-[2-methyl-2-(4-morpholinyl)propyl]-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CN(C)CC(=O)NC1=NNC2=C1C=C(C=C2)C3=CN(N=N3)CC4=CC=CC=C4</smiles> is a member of the class of indazoles that is 1H-indazole which is substituted by a (N,N-dimethylglycyl)nitrilo group and a 1-benzyl-1H-1,2,3-triazol-4-yl group at positions 3 and 5, respectively. It is a GSK-3beta, CDK1, CDK2, CSNK1G2 and CLK4 kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of indazoles, a member of triazoles, a secondary carboxamide, a tertiary amino compound and a member of benzenes.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C</smiles> is a fatty acid ester obtained by the formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one. It is a member of 1,2-benzoxazoles, a heteroarylpiperidine, an organofluorine compound, a pyridopyrimidine and a fatty acid ester.


The molecule <smiles>[H][C@]1(CCCN1)C1=NC2=C(OC3=C2C=C(Cl)C=C3)C(=O)N1</smiles> <smiles>[H][C@]1(CCCN1)C1=NC2=C(OC3=C2C=C(Cl)C=C3)C(=O)N1</smiles> is A benzofuropyrimidine that is 3,4-dihydro[1]benzofuro[3,2-d]pyrimidine substituted by (2S)-pyrrolidin-2-yl, oxo and chloro groups at positions 2, 4, and 8, respectively. It is a potent ATP competitive inhibitor of Cdc7 kinase (IC50 = 3.4 nM) and exhibits anticancer properties. It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor .  It is also related to or classified as organochlorine compound  . It is also related to or classified as benzofuropyrimidine , pyrrolidines .


The molecule <smiles>C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\\CNC3=C(C(=O)C3=O)N.Cl</smiles> is the hydrochloride salt of pibutidine. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has a role as an anti-ulcer drug and a H2-receptor antagonist. It contains a pibutidine(1+).


The molecule <smiles>[H]C(=O)[C@H](O)C1=CC(O)=C(O)C=C1</smiles> <smiles>[H]C(=O)[C@H](O)C1=CC(O)=C(O)C=C1</smiles> is A 3,4-dihydroxymandelaldehyde that has R-configuration. It is also related to or classified as 3,4-dihydroxymandelaldehyde  .


The molecule <smiles>CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a hydroxyisoflavone that is luteone in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a metabolite. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a luteone. It is a conjugate acid of a 7-O-methylluteone(1-).


The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O</smiles> is a methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has alpha configuration. It derives from an alpha-D-glucuronic acid.


The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])C)(COC)CC[C@@H]3OC)[H]</smiles> <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])C)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C24H39NO8, originally isolated from Aconitum carmichaeli. It has the role of xenobiotic . It has the role of plant metabolite . It has the role of human urinary metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , tetrol , bridged compound , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>CC(=C)CCOP(=O)(O)OP(=O)(O)O</smiles> is a prenol phosphate comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen, an antioxidant, an antigen, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an isopentenyl diphosphate(3-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is N-(2-hydroxyhexacosanoyl)sphinganine. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as N-(2-hydroxyacyl)sphinganine  .


The molecule <smiles>C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)CC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 20-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a HEPE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 20-HEPE.


The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=CN=CC=C2</smiles> <smiles>CC1=CC(=NO1)C(=O)NC2=CN=CC=C2</smiles> is 5-methyl-N-(3-pyridinyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at the 9beta, 10, and 14 positions, and by a hydroxy group at position 1. It derives from a hydride of a cucurbitane.


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is the leukotriene anion that is the conjugate base of leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxy monocarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene B4.


The molecule <smiles>CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. It has the role of antineoplastic agent . It has the role of vasodilator agent . It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It has the role of adenosine A1 receptor agonist . It has the role of adenosine A2A receptor agonist . Its functional parent is adenosine .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as adenosines .


The molecule <smiles>CC1=CC(=CC2=C1C=CC(=C2C(=O)O)O)O</smiles> is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthalenediols. It is a conjugate acid of a 2,7-dihydroxy-5-methyl-1-naphthoate.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C(/C(=O)[O-])\\N</smiles> is conjugate base of 2-aminobut-2-enoic acid. It is a conjugate base of a 2-aminobut-2-enoic acid and a 2-aminobut-2-enoic acid zwitterion.


The molecule <smiles>CCN(CC)CCN1C(=O)C2=C(C3=CC=CC=C3S2)N=C1SCC(=O)NCC4=CC=CC=C4</smiles> <smiles>CCN(CC)CCN1C(=O)C2=C(C3=CC=CC=C3S2)N=C1SCC(=O)NCC4=CC=CC=C4</smiles> is 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]thio]-N-(phenylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O</smiles> is an organic heterotetracyclic compound that is 4'-demethylpodophyllotoxin which is substituted by a hydroxy group at position 10 but which is lacking the hydroxy group at position 9. It is found as a glucoside in the rhizomes of Podophyllum peltatum. It has a role as a metabolite and an antineoplastic agent. It is a furonaphthodioxole, a gamma-lactone, an organic heterotetracyclic compound, a lignan and a member of phenols.


The molecule <smiles>CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CC3CCOCC3)C4=CC=CC=C4)CO</smiles> <smiles>CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CC3CCOCC3)C4=CC=CC=C4)CO</smiles> is 2-(dimethylamino)-1-[(2S,3R)-2-(hydroxymethyl)-6-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CN=C(C1)C1=CN=CC=C1</smiles> <smiles>C1CN=C(C1)C1=CN=CC=C1</smiles> is A member of the class of pyridines that is pyridine substituted by a 3,4-dihydro-2H-pyrrol-5-yl group at position 3. It is an alkaloid found in tobacco plants and exhibits genotoxic effects. It has the role of mutagen . It has the role of EC 1.14.14.14 (aromatase) inhibitor . It has the role of plant metabolite . It is also related to or classified as pyrroline  . It is also related to or classified as pyridine alkaloid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of three alpha-D-glucose units connected via (1->3) linkages. Also known as alpha-nigerotriose. It is an alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-D-Glcp and a glucotriose.


The molecule <smiles>[Pm]</smiles> <smiles>[Pm]</smiles> is promethium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O</smiles> is the leukotriene anion that is the conjugate base of leukotriene B4 arising from deprotonation of the carboxylic acid function. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion , leukotriene anion .


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O</smiles> is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It derives from a digitoxigenin. It is a conjugate acid of a digitoxin(1-).


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO</smiles> is (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(CCO)CO</smiles> is a butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16℃) with a high boiling point (230℃), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). It has a role as a neurotoxin, a protic solvent and a prodrug. It is a butanediol and a glycol.


The molecule <smiles>C1CCN[C@H](C1)C(=O)[O-]</smiles> is the D-enantiomer of pipecolate. It has a role as a human metabolite. It is a conjugate acid of a D-pipecolic acid. It is an enantiomer of a L-pipecolate.


The molecule <smiles>CN(C)C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a guanosine where the hydrogens of the amine group at C-2 are substituted by methyl groups. It has a role as a human metabolite.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C2C(=CC(=C1OC(=O)C(C)(C)C)Cl)C3(C4=CC(=C(C=C4C(=O)O3)Cl)Cl)C5=C(O2)C(=C(C(=C5)CCC(=O)NCCCCCCOP(N(C(C)C)C(C)C)OCCO)OC(=O)C(C)(C)C)Cl</smiles> is a fluorescent dye having an absorption wavelength of 530 nm and an emission wavelength of 550 nm, derived from fluorescein. It has a role as a fluorochrome. It is a xanthene dye, a phosphoramidite and a pivalate ester. It derives from a fluorescein.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)O)O</smiles> is a hydroxydocosapentaenoic acid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying a hydroxy substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoate.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC</smiles> is LSM-39104. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)NCCC[C@@H](CC(=O)[O-])[NH3+]</smiles> is a 6-acetamido-3-aminohexanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (3S)-6-acetamido-3-aminohexanoic acid; major species at pH 7.3. It is a tautomer of a (S)-6-acetamido-3-aminohexanoic acid.


The molecule <smiles>OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)[N+]([O-])=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> <smiles>OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)[N+]([O-])=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is Fluo-5N. It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(F)c(O)cc3oc3cc(=O)c(F)cc23)c1</smiles> <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(F)c(O)cc3oc3cc(=O)c(F)cc23)c1</smiles> is Fluo-4. It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>C(COP(=O)(O)O)O</smiles> is a hydroxyalkyl phosphate obtained by monophosphorylation of ethylene glycol. It is a hydroxyalkyl phosphate and a monoalkyl phosphate. It derives from an ethylene glycol.


The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=CC=C3O)C)O</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 2' and methyl group at positions 6 and 8. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 2'-hydroxyisoflavones.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCC/C=C\CCCCCC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCC/C=C\CCCCCC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S,9Z)-3-hydroxyhexadecenoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is N-(2-hydroxytetracosanoyl)phytosphingosine. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@]6([C@]4(CC[C@@H]6C(C)C)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@]6([C@]4(CC[C@@H]6C(C)C)[H])C)C)C</smiles> is 3-O-(beta-D-glucopyranosyl)-isomotiol. It is also related to or classified as glycoside  . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)C(=O)OC)O</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by a hydroxy group at position 8. a methyl group at position 6, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from the fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, an aromatic ester and a member of phenols.


The molecule <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-alpha-D-galactosamine . Its functional parent is D-galactopyranose . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OCCCCCN)C)O)O)O)O</smiles> is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.


The molecule <smiles>C(CCCS)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)OCCN)O)O)O)O)O)O)O)N</smiles> is a linear tetrasaccharide derivative consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.


The molecule <smiles>CN1CC(c2ccccc2)c2cccc(N)c2C1</smiles> <smiles>CN1CC(c2ccccc2)c2cccc(N)c2C1</smiles> is an N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively. It has the role of dopamine uptake inhibitor . It is also related to or classified as isoquinolines .


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)CO)OC)NC(=O)C)OC)O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=[N+](/N5CCN(CC5)C)\\[O-])/C</smiles> is a mamber of the class of rifamycins that is obtained by formal N-hydroxylation at position 2' of rifampicin. It has a role as a bacterial xenobiotic metabolite. It derives from a rifampicin. It is a conjugate acid of a 2'-hydroxyrifampicin(1-).


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> is 1-[(3R,9S,10S)-9-[[benzenesulfonyl(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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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[C@@H](CCCCCCCCCCCCC(=O)O)O)O</smiles> is an (R)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3R)-hydroxyhexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (3R)-hydroxyhexadecanedioyl-CoA(5-).


The molecule <smiles>CCCCCCCCCCCCCCCC1=C(C(=C(C(=C1)C)C)O)O</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 a role as a hapten and an allergen.


The molecule <smiles>C1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2O)C(=O)O)C=O)O</smiles> is a member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 3, a hydroxy group at position 5 and a 2,6-dihydroxybenzoyl group at position 4. Isolated from Penicillium purpurogenum, it exhibits antiviral activity. It has a role as an antiviral agent, an EC 1.14.14.14 (aromatase) inhibitor and a Penicillium metabolite. It is a member of benzoic acids, a member of benzaldehydes, a member of resorcinols and a member of benzophenones.


The molecule <smiles>C1(=C(C=CC(=C1)[C@@H]2O[C@@H]([C@H]([C@H]2C)C)C3=CC=C(C(=C3)OC)OC)OC)OC</smiles> <smiles>C1(=C(C=CC(=C1)[C@@H]2O[C@@H]([C@H]([C@H]2C)C)C3=CC=C(C(=C3)OC)OC)OC)OC</smiles> is A member of the class of aryltetrahydrofurans carrying two 3,4-dimethoxyphenyl substituents at positions 2 and 5 as well as two methyl groups at positions 3 and 4. It has the role of platelet aggregation inhibitor . It has the role of bone density conservation agent . It has the role of neuroprotective agent . It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as ring assembly , aryltetrahydrofuran , dimethoxybenzene .


The molecule <smiles>CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O</smiles> is a cephalosporin bearing methyl and (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefadroxil(1-).


The molecule <smiles>C[C@@H](C(=O)N)N</smiles> is an amino acid amide that is L-alanine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-alanine derivative. It is a conjugate base of a L-alaninamide(1+).


The molecule <smiles>[NH3+]CCCC(=O)C1=CN=C(O)C=C1</smiles> <smiles>[NH3+]CCCC(=O)C1=CN=C(O)C=C1</smiles> is A primary ammonium ion that is the conjugate acid of 6-hydroxy-pseudooxy-nornicotine resulting from the protonation of the primary amino group; major microspecies at pH 7.3. It is a conjugate acid of 6-hydroxy-pseudooxy-nornicotine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is an undecasaccharide derivative in which two alpha-L-fucosyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl(1->4)-N-acetyl-D-glucosamine trisaccharide. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2C(=CCCC2(C)C)C)/C)/C</smiles> is a cyclic carotene with a beta- and an epsilon-ring at opposite ends respectively. It has a role as a provitamin A and a plant metabolite. It is a cyclic carotene and a carotenoid beta-end group.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C1=CC=C(C=C1)CO</smiles> is a member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. It has a role as a fragrance, an insect repellent, a volatile oil component, a plant metabolite and a xenobiotic metabolite. It is a p-menthane monoterpenoid and a member of benzyl alcohols. It derives from a p-cymene.


The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O</smiles> is a dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a dicarboxylic acid monoester, an azabicycloalkane, a cyclopentapyrrole, a dipeptide and an ethyl ester.


The molecule <smiles>CCN1C(=O)CCC1=O</smiles> <smiles>CCN1C(=O)CCC1=O</smiles> is N-ethylsuccinimide. It is also related to or classified as dicarboximide  . It is also related to or classified as pyrrolidinone .


The molecule <smiles>CSCC(=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(methylthio)ribulose 5-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 1-(methylthio)ribulose 5-phosphate.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is conjugate base of chenodeoxycholic acid; major species at pH 7.3. It has a role as a human metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a chenodeoxycholic acid.


The molecule <smiles>C1(C(C(=NC(N1)=O)N)N)C2N3C(NC3=C2)=O</smiles> <smiles>C1(C(C(=NC(N1)=O)N)N)C2N3C(NC3=C2)=O</smiles> is A member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as azabicycloalkane , pyrimidone , aminopyrimidine .


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2-deoxy-beta-L-fucose; major species at pH 7.3. It is a conjugate base of a dTDP-2-deoxy-beta-L-fucose.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O</smiles> is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G. (PDB entry: 3VW3).


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


The molecule <smiles>ClC1=CC=CN=C1N([C@@H]1CCCNC1)C(=O)C1=CC=C(C=C1)N1N=NC2=CC=CN=C12</smiles> <smiles>ClC1=CC=CN=C1N([C@@H]1CCCNC1)C(=O)C1=CC=C(C=C1)N1N=NC2=CC=CN=C12</smiles> is A triazolopyridine that is 3H-[1,2,3]triazolo[4,5-b]pyridine substituted by a 4-{(3-chloropyridin-2-yl)[(3R)-piperidin-3-yl]carbamoyl}phenyl group at position 3. It is a potent inhibitor of PCSK9. It has the role of EC 3.4.21.61 (kexin) inhibitor . It has the role of antilipemic drug . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as monochloropyridine  . It is also related to or classified as benzamides , piperidines , triazolopyridine .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)CO)O[C@H]5[C@H]([C@H](OC([C@@H]5O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprising two fucose, one glucosamine, and two galactose units (one at the reducing end), linked as shown. It has a role as an antigen. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O1C(=C[C@@]2(CCC[C@@]2([C@]13OC(C)(C)C=C3)C)C)C/C(=C/CC4=C(O)C(=CC(=C4)OC)C)/C</smiles> <smiles>O1C(=C[C@@]2(CCC[C@@]2([C@]13OC(C)(C)C=C3)C)C)C/C(=C/CC4=C(O)C(=CC(=C4)OC)C)/C</smiles> is (7S,11S,12S)-cystoketal. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1=C(C=C(C=C1)C2=CC=C(O2)C=NNC(=O)CN3CCOCC3)[N+](=O)[O-]</smiles> <smiles>CC1=C(C=C(C=C1)C2=CC=C(O2)C=NNC(=O)CN3CCOCC3)[N+](=O)[O-]</smiles> is N-[[5-(4-methyl-3-nitrophenyl)-2-furanyl]methylideneamino]-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])CCO</smiles> is an icosanoid anion that is the conjugate base of 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It derives from a 14,15-EET(1-). It is a conjugate base of a 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid.


The molecule <smiles>C1COCCCSC1</smiles> is an oxathiocane in which the oxygen and sulfur atoms are at positions 1 and 5 respectively. It is an oxathiiocane, an aliphatic sulfide and a cyclic ether.


The molecule <smiles>OC(CCl)CCl</smiles> <smiles>OC(CCl)CCl</smiles> is A secondary alcohol that is isopropanol in which one hydrogen of each methyl group is substituted by a chlorine. A liquid at room temperature (melting point -4degreeC, boiling point 174degreeC at 760 mm Hg), it is used as a solvent for hard resins and nitrocellulose. It has the role of protic solvent . It has the role of cross-linking reagent . It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(C(C)(C)OC)(O)O)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)C(C)(C)OC</smiles> is a carotenoid ether that is spirilloxanthin carrying an oxo group at position 2 as well as two hydroxy group, both at position 2'. It is a carotenoid ether, a carotenone, a carotenol and a ketone hydrate. It derives from a spirilloxanthin.


The molecule <smiles>CC(C(=C)C(=O)[O-])C(=O)[O-]</smiles> is the dicarboxylate anion of 2-methylene-3-methylsuccinic acid; major species at pH 7.3. It is a conjugate base of a 2-methylene-3-methylsuccinic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-alpha-D-galactosamine 1-phosphate; major species at pH 7.3. It is also related to or classified as monosaccharide 1-phosphate(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(C)CC[C@]5([C@]4([C@H](C[C@@H]5C(C)C)O)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(C)CC[C@]5([C@]4([C@H](C[C@@H]5C(C)C)O)[H])C)C)C</smiles> is 19beta-hydroxyisomotiol. It has the role of fungal metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O</smiles> is anion of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate base of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside. It is a conjugate acid of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside(2-).


The molecule <smiles>CC(=O)OC1=CC2=C(C=C1)OCC3=CC=CC=C3C2=O</smiles> <smiles>CC(=O)OC1=CC2=C(C=C1)OCC3=CC=CC=C3C2=O</smiles> is acetic acid (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) ester. It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Mg+2]</smiles> is a magnesium salt composed of Mg(2+) and ADP(2-) ions in a 1:1 ratio. Magnesium-ADP is a potassium channel activator. It has a role as a potassium channel opener. It contains an ADP(2-). It is a conjugate acid of a MgADP(1-).


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O</smiles> is dianion of GDP-4-dehydro-6-deoxy-alpha-D-mannose arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-4-dehydro-6-deoxy-alpha-D-mannose.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxohexacosanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is 3-oxohexacosanoic acid . Its functional parent is hexacosanoyl-CoA . It is a conjugate acid of 3-oxohexacosanoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as very long-chain fatty acyl-CoA .


The molecule <smiles>O[C@@]1(C[C@H](O)C2=C(C1)C(O)=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)C(=O)CO</smiles> <smiles>O[C@@]1(C[C@H](O)C2=C(C1)C(O)=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)C(=O)CO</smiles> is Adriamycinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl</smiles> is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the major constituents of Basic fuchsin, together with pararosanilin, magenta II and new fuchsin. It has a role as a fluorochrome, a histological dye and a carcinogenic agent. It contains a rosanilin(1+).


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl and 2-acetamido-2-deoxy-beta-D-glucopyransoyl derivatives, respectively. Its functional parent is beta-D-GlcpNAc-(1->6)-beta-D-GalpNAc . Its functional parent is beta-D-Galp-(1->3)-beta-D-GalpNAc . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as icosanoyl (arachidoyl) and hexadecanoyl (palmitoyl) respectively. It has a role as a mouse metabolite and a rat metabolite. It is a phosphatidylethanolamine 36:0 and a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. It derives from an icosanoic acid and a hexadecanoic acid.


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group. It has a role as an antiprotozoal drug and a plant metabolite. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It is a conjugate acid of a pseudobaptigenin(1-).


The molecule <smiles>[C@@]123[C@](CC[C@@H]([C@]14O[C@@]5([C@](C4)([C@H]([C@@]6([C@@H]([C@]5(OC6=O)C)O)[H])C)C)OOC2)C)([H])C(OC(CC3)=O)(C)C</smiles> <smiles>[C@@]123[C@](CC[C@@H]([C@]14O[C@@]5([C@](C4)([C@H]([C@@]6([C@@H]([C@]5(OC6=O)C)O)[H])C)C)OOC2)C)([H])C(OC(CC3)=O)(C)C</smiles> is fumigatonoid B. It is also related to or classified as organic heteropolycyclic compound , meroterpenoid .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-42458. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(CC(C)C)C(=O)C1(CO1)CO)NC(=O)[C@H](C)C(=O)N)O</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2R)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is a secondary alcohol, a primary alcohol, an epoxide, a ketone and a dicarboxylic acid diamide.


The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C5OCC(C4)=CCC(=CC[C@]1(OC(C)(C)[C@@H](C2)Cl)C(=O)C3=C5)C</smiles> <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C5OCC(C4)=CCC(=CC[C@]1(OC(C)(C)[C@@H](C2)Cl)C(=O)C3=C5)C</smiles> is Napyradiomycin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)C[C@@H](C(=O)[O-])[NH3+])/CO</smiles> is zwitterionic form of L-lupinic acid having an anionic carboxy group and a protonated nitrogen. It is a conjugate acid of a L-lupinate. It is a tautomer of a L-lupinic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Manp-(1->3)-alpha-D-GlcpNAc and an alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.


The molecule <smiles>CN1CCCC(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> <smiles>CN1CCCC(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> is LSM-39675. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[NH2+]C(CC1)C2=CN=C(C=C2)O</smiles> <smiles>C1[NH2+]C(CC1)C2=CN=C(C=C2)O</smiles> is conjugate acid of 6-hydroxynornicotine; major microspecies at pH 7.3. Its functional parent is nornicotinium . It is also related to or classified as pyridine alkaloid , pyrrolidine alkaloid .


The molecule <smiles>O[C@]1([C@H](CCCC1)CN(C)C)C2=CC(O)=CC=C2</smiles> <smiles>O[C@]1([C@H](CCCC1)CN(C)C)C2=CC(O)=CC=C2</smiles> is O-Desmethyltramadol.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>CC1=CC(=CC(=C1N)S(=O)(=O)O)C(=C2C=CC(=NC3=CC=C(C=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)O</smiles> is an amino sulfonic acid that is 4-[(4-methylenecyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid in which the hydrogens of the methylene group are replaced by 4-amino-3-methyl-5-sulfophenyl and 4-[(4-sulfophenyl)amino]phenyl groups. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is an organosulfonic acid, a ketimine and an amino sulfonic acid. It is a conjugate acid of a NSC 56820(2-).


The molecule <smiles>FC(F)(F)C1=NC=CC=C1C(=O)N[C@@H]1CC[C@@H]1C1=C(Cl)C=C(Cl)C=C1</smiles> <smiles>FC(F)(F)C1=NC=CC=C1C(=O)N[C@@H]1CC[C@@H]1C1=C(Cl)C=C(Cl)C=C1</smiles> is A N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide that has 1R,2R-configuration. It is also related to or classified as N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide  .


The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4O)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4O)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C24H39NO6, originally isolated from Aconitum forrestii. It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , triol , bridged compound , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino pentasaccharide .


The molecule <smiles>CCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC=C</smiles> is an alkapentaene that is tricos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has a role as an algal metabolite.


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O</smiles> is a pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8. It has a role as an antioxidant and a plant metabolite. It derives from a luteolin.


The molecule <smiles>OC(=O)C(CC1=CC=CC=C1[N+]([O-])=O)=NNC1=NC(=CS1)C1=CC=C(Cl)C(Cl)=C1</smiles> <smiles>OC(=O)C(CC1=CC=CC=C1[N+]([O-])=O)=NNC1=NC(=CS1)C1=CC=C(Cl)C(Cl)=C1</smiles> is 4EGI-1. It is also related to or classified as dichlorobenzene  .    It is also related to or classified as hydrazone  . It is also related to or classified as monocarboxylic acid , C-nitro compound , 1,3-thiazoles .


The molecule <smiles>C12=CC(=CC=C1C(=CC=N2)NC3=CC(=C(C=C3)O)C[NH+](CC)CC)Cl</smiles> <smiles>C12=CC(=CC=C1C(=CC=N2)NC3=CC(=C(C=C3)O)C[NH+](CC)CC)Cl</smiles> is an organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3. It is a conjugate acid of amodiaquine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N</smiles> is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1[C@H](CC)C)CC(=O)N</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1[C@H](CC)C)CC(=O)N</smiles> is Cordycedipeptide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O(CC1=CC=CC=C1)C(=O)C=2C(O)=CC=CC2</smiles> <smiles>O(CC1=CC=CC=C1)C(=O)C=2C(O)=CC=CC2</smiles> is Benzyl salicylate. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C1CC2CCCN2C1</smiles> is a bicyclic organonitrogen heterocyclic compound comprised of two ortho-fused pyrrolidine rings which share a common nitrogen atom. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound.


The molecule <smiles>CCCC(=O)OC([C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C)OC(=O)C)O)C(C(CC)C(C)C)OC(=O)CCC</smiles> is a steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid. It is a conjugate base of a clathsterol disulfonic acid.


The molecule <smiles>[NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine; major species ar pH 7.3. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C1=CC=C(C=C1)C(CC(=O)[O-])O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 3-hydroxy-3-phenylpropionic acid. It is a monocarboxylic acid anion and a member of benzyl alcohols. It is a conjugate base of a 3-hydroxy-3-phenylpropionic acid.


The molecule <smiles>OC(=O)CN(CC(O)=O)c1ccc(F)cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> <smiles>OC(=O)CN(CC(O)=O)c1ccc(F)cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is Fluo-5F. It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O</smiles> is the alpha-anomer of N-acetyl-D-galactosamine 1-phosphate. It has the role of Escherichia coli metabolite . It is a conjugate acid of N-acetyl-alpha-D-galactosamine 1-phosphate(2-) . It is also related to or classified as N-acetyl-D-galactosamine 1-phosphate  .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C</smiles> is an organophosphate oxoanion that is the conjugate base of archaeal dolichyl alpha-D-glucosyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It derives from an archaeal dolichol.


The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C(=O)O</smiles> is a trihydroxybenzoate that is the conjugate base of gallic acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a gallic acid.


The molecule <smiles>Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1</smiles> <smiles>Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety. It has the role of drug allergen . Its functional parent is salicylanilide . It is also related to or classified as dichlorobenzene  . It is also related to or classified as salicylanilides .


The molecule <smiles>Nc1ccccc1N</smiles> <smiles>Nc1ccccc1N</smiles> is A phenylenediamine in which the two amino groups are ortho to each other. It is also related to or classified as hydrogen donor  . It is also related to or classified as phenylenediamine  .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C)OC(=O)C6=COC=C6</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1, benzoyloxy group at position 9 and furoyloxy groups at positions 2 and 6 (the 1beta,9alpha,2beta,6alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a benzoate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1c(F)c(F)ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> <smiles>OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1c(F)c(F)ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is Fluo-4FF. It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>C1=CC(=C(C=C1O)CC(=O)[O-])O</smiles> is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It derives from an acetate. It is a conjugate base of a homogentisic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane containing 24 carbon atoms. It has a role as a plant metabolite and a volatile oil component.


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C</smiles> is A 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has the role of synthetic oral contraceptive . It has the role of progestin . It is also related to or classified as tertiary alcohol  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>O1[C@@H]2C[C@@]3([C@@H]([C@H](C2)C4=CC=5OCOC5C=C4)C)C1=CC(=O)C(OC)=C3</smiles> <smiles>O1[C@@H]2C[C@@]3([C@@H]([C@H](C2)C4=CC=5OCOC5C=C4)C)C1=CC(=O)C(OC)=C3</smiles> is A  neolignan with formula C20H20O5 that is isolated from Magnolia sprengeri and Piper wallichii. It has the role of plant metabolite .       It is also related to or classified as enol ether  . It is also related to or classified as enone  . It is also related to or classified as neolignan , organic heterotricyclic compound , bridged compound , ring assembly , benzodioxoles , cyclic ketone .


The molecule <smiles>CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O</smiles> <smiles>CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O</smiles> is A quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position. It has the role of EC 2.1.1.8 (histamine N-methyltransferase) inhibitor . It has the role of anticoronaviral agent . It has the role of non-steroidal anti-inflammatory drug . It has the role of antimalarial . It has the role of prodrug . It has the role of drug allergen . It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as aminoquinoline  . It is also related to or classified as secondary amino compound , tertiary amino compound .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@H]([C@H]([C@@H](C=C2C1)O)C)CC[C@H](C[C@H](CC(=O)O)O)O</smiles> is a polyketide obtainbed by allylic hydroxylation of dihydromonacolin L acid at the 3alpha-position. It has a role as an Aspergillus metabolite. It is a carbobicyclic compound, a polyketide and a hydroxy monocarboxylic acid. It derives from a dihydromonacolin L acid. It is a conjugate acid of a 3alpha-hydroxy-3,5-dihydromonacolin L carboxylate.


The molecule <smiles>CNC[C@H](O)c1ccc(O)c(OC)c1</smiles> <smiles>CNC[C@H](O)c1ccc(O)c(OC)c1</smiles> is L-Metanephrine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(C)[C@@H](C(=O)OCC(=O)C(C#N)C(=N)C)NC(=O)C1=CC=CC=C1Cl</smiles> <smiles>CC(C)[C@@H](C(=O)OCC(=O)C(C#N)C(=N)C)NC(=O)C1=CC=CC=C1Cl</smiles> is (2S)-2-[[(2-chlorophenyl)-oxomethyl]amino]-3-methylbutanoic acid (3-cyano-4-imino-2-oxopentyl) ester. It is also related to or classified as secondary carboxamide  .


The molecule <smiles>CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC</smiles> is a benzoquinolizine that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an isobutyl group at position 2, an oxo group at position 3, and methoxy groups at positions 6 and 7. It is a benzoquinolizine, a cyclic ketone and a tertiary amino compound.


The molecule <smiles>CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O</smiles> is a benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, a cyclooxygenase 2 inhibitor and an analgesic. It is a benzothiazine, a monocarboxylic acid amide and a member of 1,3-thiazoles.


The molecule <smiles>C[C@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C</smiles> is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 7beta-positions. It has a role as a plant metabolite.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-mannopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C1(=CC=C(C=C1N)C)NCCCC2=CC=CC=C2</smiles> <smiles>C1(=CC=C(C=C1N)C)NCCCC2=CC=CC=C2</smiles> is A diamine that is 1,2-phenylenediamine carrying a methyl substituent at position 4 and a 3-phenylpropyl substituent at position N1. It has the role of NF-kappaB inhibitor . Its functional parent is 1,2-phenylenediamine . It is also related to or classified as diamine  . It is also related to or classified as substituted aniline .


The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O</smiles> is a monosaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, an acetate ester, a monosaccharide derivative and a beta-D-glucoside. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.


The molecule <smiles>CC1=C(C(=O)O[C@H]([C@H]1O)[C@@H](C)[C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)C</smiles> is a withanolide that is the 23-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 23-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.


The molecule <smiles>CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I</smiles> is a benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position. It has a role as a radioopaque medium. It is a member of benzoic acids and an organoiodine compound.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(4R,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C[C@H](N(C1)C(=O)CNC(=O)CN)C(=O)O</smiles> is a tripeptide composed of glycine, glycine and L-proline amino acids joined in sequence by peptide linkages. It is a tautomer of a Gly-Gly-Pro zwitterion.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O</smiles> is a 1-acyl-sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position. It derives from a glycerol. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phosphoserine(1-).


The molecule <smiles>COC1=CC2=C(C=C1)N=C(S2)NC(=O)CCNC(=O)C3=CC=CC=C3Cl</smiles> <smiles>COC1=CC2=C(C=C1)N=C(S2)NC(=O)CCNC(=O)C3=CC=CC=C3Cl</smiles> is 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=COC(=C1)C/C(=C/C/C=C(\\C)/C(C)C2=C(C3=C(C=C(C=C3)OC)OC2=O)O)/C</smiles> is a hydroxycoumarin that is 4-hydroxycoumarin substituted by a methoxy group ar position 7 and a 1,2,6-trimethyl-7-(4-methyl-2-furyl)-hepta-2(E),5(E)-dienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a hydroxycoumarin, an aromatic ether and a member of furans.


The molecule <smiles>CN(CC(=O)O)N=O</smiles> is a nitrosamine that is sarcosine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It has a role as a carcinogenic agent. It is a non-proteinogenic amino acid derivative and a nitrosamine. It derives from a sarcosine.


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)CC3=CC(=C(C=C3)Cl)Cl</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)CC3=CC(=C(C=C3)Cl)Cl</smiles> is (3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CC[C@H](CC1=C)C(=C)C</smiles> is an alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively. It derives from a hydride of a p-menthane.


The molecule <smiles>Cl[As](Cl)Cl</smiles> is a arsenic molecular entity that consists of a single arsenic atom bearing three chloro substituents. It has a role as a genotoxin. It is an arsenic molecular entity and a pnictogen halide.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-galactopyranoside. Its functional parent is D-glucopyranose .  It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as glycosylglucose .


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CN</smiles> is a dipeptide composed of glycine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-histidine.