The molecule <smiles>[C@H](O)(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)[C@@H]([C@@H](C)O)O</smiles> <smiles>[C@H](O)(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)[C@@H]([C@@H](C)O)O</smiles> is A nucleobase analogue that is uracil substituted with a (1,5-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .


The molecule <smiles>CCC/C=C/CO</smiles> is a primary allylic alcohol that is 2-hexene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an alkenyl alcohol and a primary allylic alcohol.


The molecule <smiles>[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organic disodium salt having 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate as the counterion. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O</smiles> <smiles>CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O</smiles> is A guanosine 5'-phosphate that is the 2'-O-methyl derivative of guanosine 5'-monophosphate. Its functional parent is guanosine 5'-monophosphate . It is also related to or classified as guanosine 5'-phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine and a tetracosanoic acid.


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)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>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)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=CC=C3OC)N=N2)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-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]-3-(2-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)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(=CC=C3)OC)N=N2)[C@H](C)CO</smiles> is 1-[[(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]-3-(3-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CC(=O)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)O</smiles> is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-hydroxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromenes, an aromatic ether, a beta-hydroxy ketone and an aromatic ketone.


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


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan.


The molecule <smiles>NCCCCN</smiles> <smiles>NCCCCN</smiles> is A four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh. It has the role of antioxidant . It has the role of fundamental metabolite . It is also related to or classified as alkane-alpha,omega-diamine .


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC</smiles> is a pentamethoxyflavone flavone with methoxy groups at positions 4', 5, 6 , 7 and 8. It has a role as an antineoplastic agent and a plant metabolite.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@H](C)CO</smiles> is (8R,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. 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=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\\C)/C(=O)O</smiles> is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a dicarboxylic acid monoester and a beta-D-glucoside. It derives from a crocetin and a beta-D-glucose. It is a conjugate acid of a beta-D-glucosyl crocetin(1-).


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)C4=CC=C(S4)[O-])O</smiles> is pentaanion of 5-hydroxythiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxythiophene moiety. It is a conjugate base of a 5-hydroxythiophene-2-carbonyl-CoA.


The molecule <smiles>CCOC1=NC(=NS1)C(Cl)(Cl)Cl</smiles> is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by trichloromethyl and ethoxy groups, respectively. A fungicide, it has been used particularly for the control of Phytophthora and Pythium species in soils. It has a role as an antifungal agrochemical and a nitrification inhibitor. It is an aromatic ether, a member of thiadiazoles, an organochlorine compound and a thiadiazole antifungal agent.


The molecule <smiles>O=C(O)[C@H]1[C@@H](N)CCC1</smiles> <smiles>O=C(O)[C@H]1[C@@H](N)CCC1</smiles> is Cispentacin. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO</smiles> is (8R,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-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>CCN(CC)N(N=O)[O-]</smiles> is an organic anion that is the conjugate base of 1,1-diethyl-2-hydroxy-3-oxotriazane, obtained by deprotonation of the N-hydroxy group. It is a conjugate base of a 1,1-diethyl-2-hydroxy-3-oxotriazane.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC2=C(C=C1)[C@H]([C@@H](CO2)C3=CC=CC=C3OC)O</smiles> is a member of the class of isoflavans that is isoflavan with a hydroxy group at position 4, a methyl group at position 7 and a methoxy group at position 2' (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene, a member of hydroxyisoflavans and a methoxyisoflavan.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A very long-chain fatty acid anion that is the conjugate base of tricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as very long-chain fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion , fatty acid anion 23:0 .


The molecule <smiles>CC(C)[C@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NP(=O)(O)OC4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O)O)O</smiles> is a nucleotide conjugate that is produced by Agrobacterium radiobacter strain K-84. A 'Trojan horse' antibiotic used to control crown gall. It has a role as a bacterial metabolite, an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor and an antimicrobial agent. It is a monosaccharide derivative, a phosphoramidate ester and a nucleotide conjugate. It derives from a D-galactose and an adenosine 5'-monophosphate.


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


The molecule <smiles>CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7</smiles> is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.


The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O</smiles> <smiles>CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O</smiles> is A uridine 5'-phosphate that is the 2'-O-methyl derivative of uridine 5'-monophosphate. Its functional parent is uridine 5'-monophosphate . It is also related to or classified as uridine 5'-phosphate .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and a cytidine 5'-phosphate. It is a conjugate acid of a cytidine 5'-monophosphate(2-).


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=CC=C1)C)N(C2CCOC2=O)C(=O)CCl</smiles> is an aromatic amide that is 2,6-dimethylaniline in which the two amino hydrogens are replaced by chloroacetyl and 2-oxotetrahydrofuran-3-yl groups It is an aromatic amide, an organochlorine compound, a butan-4-olide and a tertiary carboxamide.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)C(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=C3)C(F)(F)F)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(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>CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)O)S(=O)(=O)O)O</smiles> is an iminium ion that is a dark bluish synthetic dye used as a food colouring agent It has a role as a dye and an allergen.


The molecule <smiles>[Na+].[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organic trisodium salt having 2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome .  It is also related to or classified as DY-682(2-)  . It is also related to or classified as organic sodium salt .


The molecule <smiles>C=1NC(N(C(C1[C@@H]2O[C@H](COP(O)(=O)O)[C@H]([C@H]2O)O)=O)C)=O</smiles> <smiles>C=1NC(N(C(C1[C@@H]2O[C@H](COP(O)(=O)O)[C@H]([C@H]2O)O)=O)C)=O</smiles> is A C-nucleoside phosphate that is pseudouridine 5'-monophosphate, bearing an additional N(3)-methyl substituent. Its functional parent is pseudouridine . It is also related to or classified as C-nucleoside phosphate .


The molecule <smiles>CCC[C@@H](C(=O)[O-])N[C@H](C)C(=O)O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It derives from a valerate. It is a conjugate base of a (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a tautomer of a (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC(=C3)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC(=C3)C)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)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>C[C@@H]1[C@]2(CC[C@H]3[C@]([C@@H]2CCC(=O)O1)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C</smiles> is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a terpene lactone, a pentacyclic triterpenoid and an epsilon-lactone. It derives from a friedelin.


The molecule <smiles>Cn1c2ccccc2c(=O)c2c(O)cc3occc3c12</smiles> <smiles>Cn1c2ccccc2c(=O)c2c(O)cc3occc3c12</smiles> is Furofoline I. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C1=CC2=C(C(=C1)Cl)SC=C2CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-sertaconazole and nitric acid. It contains a (S)-sertaconazole(1+). It is an enantiomer of an arasertaconazole nitrate.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is hexacosanoic acid having six double bonds located at positions 8, 11, 14, 17, 20, 23 (the 8Z,11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosahexaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO</smiles> is (8S,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O</smiles> is l-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome. It has a role as an antineoplastic agent, a proteasome inhibitor, a protease inhibitor and an antiprotozoal drug. It is an amino acid amide, a member of pyrazines and a L-phenylalanine derivative. It derives from a boronic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)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>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)[O-].[NH4+]</smiles> is an ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114℃) for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU. It has a role as a food acidity regulator and a buffer. It is an acetate salt and an ammonium salt.


The molecule <smiles>CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C</smiles> is a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)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(C(C(=C1)C(=O)O)O)O</smiles> is a cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a N-glycan derivative and a high-mannose oligosaccharide.


The molecule <smiles>[C@H](O)(CCC1=C(C(NC(N1)=O)=O)/C=C/C(=O)C)[C@@H]([C@@H](CO)O)O</smiles> <smiles>[C@H](O)(CCC1=C(C(NC(N1)=O)=O)/C=C/C(=O)C)[C@@H]([C@@H](CO)O)O</smiles> is A nucleobase analogue that is uracil substituted with a (1-deoxy-D-ribityl)methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .


The molecule <smiles>COC1=CC(=CC(=C1)C(=O)O)OC</smiles> is a methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a conjugate acid of a 3,5-dimethoxybenzoate.


The molecule <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)N5CCCCC5</smiles> <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)N5CCCCC5</smiles> is 3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[oxo(1-piperidinyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C1=CC=C(C=C1)OC2=NC3=C(C=C2)C=C(C=C3)CC(C(=O)O)NC(=O)C4=C(C=CC=C4Cl)Cl</smiles> is an N-acyl amino acid that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-phenoxy-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic amino acid derivative, an aromatic ether and a N-acyl-amino acid. It contains a 2,6-dichlorobenzoyl group.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CS(=O)(=O)/N=C(/C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])\\[O-]</smiles> is an organic nitrogen anion resulting from the removal of a proton from the N-sulfonylcarboxamide moiety of fomesafen. It is a conjugate base of a fomesafen.


The molecule <smiles>[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is DY-681. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> is N-[(2R,4aS,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC=C5)N=C3</smiles> is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. It has a role as an EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor and a bone morphogenetic protein receptor antagonist. It is a pyrazolopyrimidine, a member of piperidines, an aromatic ether and a member of pyridines.


The molecule <smiles>CC(=O)C1=CC=CN1C</smiles> is a pyrrole carrying methyl and acetyl substituents at the 1- and 2-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone.


The molecule <smiles>COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5</smiles> is a naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has a role as a dermatologic drug, a non-steroidal anti-inflammatory drug and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monocarboxylic acid, a member of adamantanes and a naphthoic acid. It derives from a CD437.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@H](C)CO</smiles> is (8S,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-680. It has the role of fluorochrome . It is also related to or classified as oxonium betaine .


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a positively charged methylinosine in which a single methyl substituent is located at position 7 on the hypoxanthine ring. It has a role as a metabolite. It is a member of inosines and an organic cation. It derives from an inosine.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)[O-]</smiles> is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of oroxylin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a conjugate base of an oroxylin A.


The molecule <smiles>[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC3=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)OCC3=CC=CC=C3)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@H]([C@@H](O4)C)C)O</smiles> is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a delta-lactone, a cyclic ether, a secondary alcohol and an organic heterotetracyclic compound.


The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O</smiles> is a linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a biliverdin(2-).


The molecule <smiles>O1C(C=C(C=C1C2=CC=CN=C2)O)=O</smiles> <smiles>O1C(C=C(C=C1C2=CC=CN=C2)O)=O</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one which has been substituted at positions 4 and 6 by hydroxy and pyridin-3-yl groups, respectively. It is a conjugate acid of 2-oxo-6-(pyridin-3-yl)-2H-pyran-4-olate . It is also related to or classified as pyridines , 2-pyranones .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C(=O)CCl</smiles> is an alpha-chloroketone that is acetanilide in the para- position is substituted by a chloroacetyl group. It is an alpha-chloroketone, a member of acetamides and an aromatic ketone.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC[C@H]1[C@@H](C(=O)C[C@@H](/C(=C\\C)/CC2=C1C(=O)OC2=O)O)O</smiles> is a cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3(4H)-dione substituted by an ethylidene group at position 9, hydroxy groups at position 5 and 8, a propyl group at position 4 and an oxo group at position 6. It has a role as a metabolite and a herbicide. It is a cyclic dicarboxylic anhydride, an organic heterobicyclic compound and a secondary alpha-hydroxy ketone.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(=O)N)N(CC(=O)O)CC(=O)O</smiles> is a tricarboxylic acid amide that is a Good's buffer substance, pKa = 6.6 at 20 ℃. It is a dicarboxylic acid, a tricarboxylic acid amide and an ADA. It derives from a nitrilotriacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-).


The molecule <smiles>CCOC(=O)N(C)C[C@H]1[C@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C</smiles> <smiles>CCOC(=O)N(C)C[C@H]1[C@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=C(C=C1)OC2=CC=CC=C2C3=CSC(=N3)NC4=NCCCN4)C</smiles> is a member of the class of guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen of the imino group is replaced by a thiazol-2-yl group which in turn is substituted by a 2-(2,4-dimethylphenoxy)phenyl group at position 4. It has been used for the topical treatment of fungal nail infections. It has a role as an antifungal drug. It is a member of 1,3-thiazoles, an aromatic ether and a member of guanidines.


The molecule <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> is 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a polyatomic cation consisting of four phenyl groups attached to a central phosphonium. It is a polyatomic cation, a phosphorus molecular entity and a heteroorganic entity. It derives from a hydride of a phosphonium.


The molecule <smiles>C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-aminophenyl groups. The hydrochloride salt is the histological dye 'pararosaniline'. It has a role as a fluorochrome and a histological dye. It is a substituted aniline and an imine. It is a conjugate base of a pararosaniline(1+).


The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-6,8,8-trimethyl-2-phenyl-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C1=CN(N=C1)C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of 3-(pyrazol-1-yl)-L-alanine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of a 3-(pyrazol-1-yl)-L-alanine.


The molecule <smiles>C(CC(C)O)([O-])=O.[Na+]</smiles> <smiles>C(CC(C)O)([O-])=O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 3-hydroxybutyric acid by a sodium ion. It has the role of human metabolite . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC(C)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC(C)C)N=N2)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-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-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is 17beta-estradiol which has been substituted at the 15alpha and 16alpha positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver. It has a role as an estrogen, an estrogen receptor agonist, a human metabolite, a human xenobiotic metabolite and an oral contraceptive. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid, a 15alpha-hydroxy steroid and a steroid hormone. It derives from a hydride of an estrane.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-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(=CC=N2)C3=C(NN=C3)C4=CC=CC=N4</smiles> is a member of the class of pyrazoles carrying pyridin-2-yl and quinolin-4-yl substituents at positions 3 and 4 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of pyrazoles, a member of pyridines and a member of quinolines.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide comprising a linear tetrasaccharide chain consisting of alpha-neuraminic acid, beta-D-galactose, N-acetyl-D-glucosamine, and N-acetyl-D-galactosamine residues, linked sequentially (2->3), (1->4), and (1->6), with an alpha-L-fucosyl residue linked (1->3) to the N-acetyl-D-glucosamine residue and a D-galactose residue linked (1->3) to the reducing-end N-acetyl-D-glucosamine residue. It has the role of epitope . It is also related to or classified as N-acetylneuraminic acids , galactosamine oligosaccharide , glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>C(COCCOCCOCCOCCOCCOP(=O)(O)O)O</smiles> is a hydroxypolyether phosphate consisting of hexaethylene glycol carrying a single O-phospho group. It derives from a hexaethylene glycol.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> is N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)N=C2Cl)CO)O</smiles> is an organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system. It is a member of guanosines and an organochlorine compound.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)[C@H](C)CO</smiles> is (8R,9S)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-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>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</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an iminium ion and a xanthene dye.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9S)-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,2-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CNc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>CNc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having N(4)-methylcytosine as the nucleobase. Its functional parent is cytidine 5'-monophosphate . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>C(\C=1C(=C(\C(\N1)=C\C=2NC(=C(C2CCC(O)=O)C)/C=C/3\NC([C@@H](C3=C(C)[H])C)=O)CCC(=O)O)C)=C/4\NC(C(=C4C)C=C)=O</smiles> <smiles>C(\C=1C(=C(\C(\N1)=C\C=2NC(=C(C2CCC(O)=O)C)/C=C/3\NC([C@@H](C3=C(C)[H])C)=O)CCC(=O)O)C)=C/4\NC(C(=C4C)C=C)=O</smiles> is A member of the class of bilins which functions as the chromophore of light-sensing phytochromes in plants. It has the role of cofactor . It has the role of phytochrome chromophore . It is a conjugate acid of phytochromobilin(2-) . It is also related to or classified as bilins .


The molecule <smiles>CC[C@@H](C)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-alloisoleucine; major species at pH 7.3. It is an enantiomer of a D-alloisoleucine zwitterion. It is a tautomer of a L-alloisoleucine.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)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=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1COC(=O)C2=CC=CC=C21</smiles> is the simplest member of the class of dihydroisocoumarins that is the 3,4-dihydro derivative of isocoumarin. It derives from an isocoumarin.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9S)-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]-2-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]2[C@@H]([C@H]1O)O2)O)O)O</smiles> is a conduritol epoxide resulting from the formal epoxidation of the double bond of (-)-conduritol B. It derives from a (-)-conduritol B. It is an enantiomer of a 1-D-1,2-anhydro-myo-inositol.


The molecule <smiles>[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(=O)CCC(=O)C</smiles> is a diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone It has a role as a human xenobiotic metabolite and a neurotoxin. It is a diketone and a methyl ketone. It derives from a hydride of a hexane.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NC3=CC=CC=C3F)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NC3=CC=CC=C3F)C</smiles> is (4R,7R,8S)-N-(2-fluorophenyl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C/CCCCCCCCC=C=CCCCC(=O)O</smiles> is an allenic octadecatrienic acid having the allenic group at position 5 and a trans double bond at the 16-position. It is an allenic fatty acid and an octadecatrienoic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9S)-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]-N-methyl-4-phenylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CCNC1=NC=NC2=C1N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO</smiles> is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 7. It has a role as an Arabidopsis thaliana metabolite.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin.


The molecule <smiles>CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C</smiles> is a carbamate ester and a member of benzodioxoles. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid.


The molecule <smiles>[H][C@@]12CC[C@@]3(C)OC4=C(C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)C(=O)OC(=C4)C1=CC=CN=C1</smiles> <smiles>[H][C@@]12CC[C@@]3(C)OC4=C(C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)C(=O)OC(=C4)C1=CC=CN=C1</smiles> is an organic heterotetracyclic compound that is (3S,4aR,6aR,12aR,12bS)-3-hydroxy-4,4,6a,12b-tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-11-one substituted by a pyridin-3-yl group at position 9 (the 3S,4aR,6aR,12aR,12bS stereoisomer). It has the role of Aspergillus metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pyridines , organic heterotetracyclic compound , meroterpenoid .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> is 4-fluoro-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-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains 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 an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)(C)C)O</smiles> is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an alpha-hydroxy group at position 3. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a hexacyclic triterpenoid, a terpene lactone and a secondary alcohol. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>O1C(C=C(C=C1C2=CC=CN=C2)[O-])=O</smiles> <smiles>O1C(C=C(C=C1C2=CC=CN=C2)[O-])=O</smiles> is an enolate resulting from the deprotonation of the hydroxy group of 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one. Major species at pH 7.3. It is also related to or classified as enolate  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is 1-(2,5-difluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)CC(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> <smiles>O(C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)CC(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> is triarachidonin. Its functional parent is arachidonate . It is also related to or classified as triacylglycerol 60:12  .


The molecule <smiles>[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCc1[nH+]ccc2c3ccc(Br)cc3[nH]c12</smiles> <smiles>[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCc1[nH+]ccc2c3ccc(Br)cc3[nH]c12</smiles> is opacaline C. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4</smiles> is an indazole substituted at position 3 by a 2-(pyridin-2-yl)vinyl group and at position 6 by a 2-(N-methylaminocarboxy)phenylsulfanyl group. Used for the treatment of advanced renal cell carcinoma after failure of a first line systemic treatment. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of indazoles, a member of pyridines, an aryl sulfide and a member of benzamides.


The molecule <smiles>[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCCc1[nH+]ccc2c3ccc(Br)cc3n(O)c12</smiles> <smiles>[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCCc1[nH+]ccc2c3ccc(Br)cc3n(O)c12</smiles> is opacaline B. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCN1C2=C(C=CC(=C2)OC)C3=C1C(=NC=C3)C</smiles> is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a butyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, a member of beta-carbolines and a semisynthetic derivative. It derives from a harmine.


The molecule <smiles>[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCCc1[nH+]ccc2c3ccc(Br)cc3[nH]c12</smiles> <smiles>[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCCc1[nH+]ccc2c3ccc(Br)cc3[nH]c12</smiles> is opacaline A. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)O)C)CCC(=O)O)/C(=O)C4=O)C</smiles> is a member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has a role as a member of oxidized luciferins. It is a member of bilenes, an oxo dicarboxylic acid, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an oxidized dinoflagellate luciferin(2-).


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)C(=O)C3=CC=NC=C3)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)C(=O)C3=CC=NC=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-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>CCC1=CC2=C(N=C(N=C2S1)C)NCC3=CC=CC=C3</smiles> <smiles>CCC1=CC2=C(N=C(N=C2S1)C)NCC3=CC=CC=C3</smiles> is 6-ethyl-2-methyl-N-(phenylmethyl)-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>NC(=N)NCCCC[C@@H]1NCCc2c1[nH]c1cc(Br)ccc21</smiles> <smiles>NC(=N)NCCCC[C@@H]1NCCc2c1[nH]c1cc(Br)ccc21</smiles> is (-)-7-bromohomotrypargine. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>[O-][Cr](=O)(=O)[O-]</smiles> is a chromium oxoanion resulting from the removal of two protons from chromic acid. It has a role as an oxidising agent. It is a divalent inorganic anion and a chromium oxoanion. It is a conjugate base of a hydrogenchromate.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)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)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-chloro-N-[(4R,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3</smiles> <smiles>COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3</smiles> is 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>[H][C@@]1(O[C@@H](Oc2ccc(\C=C(/C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@@]4([H])OCO[C@@]4([H])[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O)[C@H](C)O</smiles> <smiles>[H][C@@]1(O[C@@H](Oc2ccc(\C=C(/C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@@]4([H])OCO[C@@]4([H])[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O)[C@H](C)O</smiles> is 5''-dihydrohygromycin A. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3=O)C=C(C=C4[O-])O)O)C(=O)O</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 8-hydroxy groups of tetracenomycin D3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a tetracenomycin D3(1-).


The molecule <smiles>[H][C@@]1(O[C@@H](Oc2ccc(\C=C(/C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@@]4([H])OCO[C@@]4([H])[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O)C(C)=O</smiles> <smiles>[H][C@@]1(O[C@@H](Oc2ccc(\C=C(/C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@@]4([H])OCO[C@@]4([H])[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O)C(C)=O</smiles> is hygromycin A. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>CNC1=NC2=C(C(=O)N1)NC=N2</smiles> is a methylguanine in which the methyl group is located at the N2-position. It has a role as a human metabolite. It is a methylguanine and a secondary amino compound.


The molecule <smiles>CN(C1CCCCC1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>CN(C1CCCCC1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl</smiles> is 3,4-dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC\C=C\[C@H]1C\C=C\C=C/[C@H](OC)[C@@H](O)[C@@H](O)[C@@H](C)\C=C\C[C@@H](C)\C=C\C=C(C)\C=C\C(=O)O1</smiles> <smiles>CC\C=C\[C@H]1C\C=C\C=C/[C@H](OC)[C@@H](O)[C@@H](O)[C@@H](C)\C=C\C[C@@H](C)\C=C\C=C(C)\C=C\C(=O)O1</smiles> is chaxalactin C, rel-. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O</smiles> is a 1,3-thiazolemonocarboxylic acid that is 4-methyl-1,3-thiazole-5-carboxylic acid which is substituted by a 3-cyano-4-(2-methylpropoxy)phenyl group at position 2. It is an orally-active, potent, and selective xanthine oxidase inhibitor used for the treatment of chronic hyperuricaemia in patients with gout. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor. It is an aromatic ether, a nitrile and a 1,3-thiazolemonocarboxylic acid.


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)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=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC\C=C\[C@H]1C\C=C\C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)\C=C\C[C@@H](C)\C=C\C=C(C)\C=C\C(=O)O1</smiles> <smiles>CC\C=C\[C@H]1C\C=C\C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)\C=C\C[C@@H](C)\C=C\C=C(C)\C=C\C(=O)O1</smiles> is chaxalactin B, rel-. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-arabinofuranose-5-phosphate; major species at pH 7.3. It is a conjugate acid of a D-arabinofuranose 5-phosphate.


The molecule <smiles>CC\C=C\[C@H]1C\C=C\C=C/[C@H](O)C[C@@H](O)[C@@H](C)\C=C\C[C@@H](C)\C=C\C=C(C)\C=C\C(=O)O1</smiles> <smiles>CC\C=C\[C@H]1C\C=C\C=C/[C@H](O)C[C@@H](O)[C@@H](C)\C=C\C[C@@H](C)\C=C\C=C(C)\C=C\C(=O)O1</smiles> is chaxalactin A, (rel)-. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>CC(C(CC(=O)O)C(=O)O)(C(=O)O)O</smiles> is a tricarboxylic acid that is butan-2-ol in which a hydrogen from each of positions 2, 3, and 4 has been replaced by carboxy groups. It is a tricarboxylic acid, a methylisocitric acid and a tertiary alcohol. It is a conjugate acid of a 3-hydroxybutane-1,2,3-tricarboxylate.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO</smiles> is A glucooligosaccharide consisting of six alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue connected in sequence by (1->6) glycosidic linkages. It is also related to or classified as glucooligosaccharide , heptasaccharide .


The molecule <smiles>C1=CC=CC(CC2=CC(C(=CN2C3=CC=C(C=C3)F)C(=O)N)=O)=C1</smiles> <smiles>C1=CC=CC(CC2=CC(C(=CN2C3=CC=C(C=C3)F)C(=O)N)=O)=C1</smiles> is A member of the class of 4-pyridones that is  nygerone B in which the N-phenyl substituent has been fluorinated at the para position. It has been isolated from Aspergillus niger ATCC 1015. It has the role of Aspergillus metabolite . Its functional parent is nygerone B .  It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as 4-pyridones , biaryl .


The molecule <smiles>C1C[NH2+]C[C@H]1OC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)O[C@H]4CC[NH2+]C4)C5=CC=C(C=C5)F)C6=CC(=C(C=C6)F)F.[Cl-].[Cl-]</smiles> is the hydrochloride salt of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide. It is a beta-catenin/BCL9 protein-protein interaction inhibitor (Ki = 2.1 muM). It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It contains a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+).


The molecule <smiles>COC1=CC=CC(=C1)NC2=NC=NC3=CC=CC=C32</smiles> <smiles>COC1=CC=CC(=C1)NC2=NC=NC3=CC=CC=C32</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a (3-methoxyphenyl)nitrilo group at position 4. It is also related to or classified as monomethoxybenzene , quinazolines , substituted aniline , secondary amino compound .


The molecule <smiles>C=1C=C(C=CC1)CC2=CC(C(C(=O)N)=CN2C3=CC=CC=C3)=O</smiles> <smiles>C=1C=C(C=CC1)CC2=CC(C(C(=O)N)=CN2C3=CC=CC=C3)=O</smiles> is A member of the class of 4-pyridones that is N-phenylpyridin-4-one which is substituted by a benzyl group at position 2 and an aminocarbonyl group at position 5. It has been isolated from Aspergillus niger ATCC 1015. It has the role of Aspergillus metabolite .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 4-pyridones , biaryl .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](OC([C@H]3O)O)CO)O)CO)O)O)O)O</smiles> is a mannotriose consisting of two beta-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-mannobiose.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)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=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C(=O)NN=CC3=CC=C(C=C3)OCC4=CC=CC=C4</smiles> <smiles>C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C(=O)NN=CC3=CC=C(C=C3)OCC4=CC=CC=C4</smiles> is N-[(4-phenylmethoxyphenyl)methylideneamino]-1-(phenylmethyl)-4-pyridin-1-iumcarboxamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C=1C=C(C=CC1)CC2=CC(C(C(=O)NC(C[C@@H](C(O)=O)C)=O)=CN2C3=CC=CC=C3)=O</smiles> <smiles>C=1C=C(C=CC1)CC2=CC(C(C(=O)NC(C[C@@H](C(O)=O)C)=O)=CN2C3=CC=CC=C3)=O</smiles> is A member of the class of 4-pyridones that is nigerone B in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from  Aspergillus niger ATCC 1015. It has the role of Aspergillus metabolite . Its functional parent is nygerone B .   It is also related to or classified as dicarboximide  . It is also related to or classified as 4-pyridones , monocarboxylic acid , biaryl .


The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'. It has a role as an antineoplastic agent, a phytoestrogen, a plant metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a conjugate acid of a daidzein(1-).


The molecule <smiles>C(C1=CC(C(=CN1)C(=O)NC(C[C@@H](C(O)=O)C)=O)=O)C=2C=CC=CC2</smiles> <smiles>C(C1=CC(C(=CN1)C(=O)NC(C[C@@H](C(O)=O)C)=O)=O)C=2C=CC=CC2</smiles> is A member of the class of 4-pyridones that is aspernigrin A (2-benzyl-4-pyridone-5-carboxamide) in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger and several other Aspergillus species. It has the role of Aspergillus metabolite . Its functional parent is aspernigrin A .   It is also related to or classified as dicarboximide  . It is also related to or classified as 4-pyridones , monocarboxylic acid .


The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)O)O)O</smiles> is a disaccharide that is alpha-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-arabinopyranoside. It is a beta-D-arabinopyranoside and a glycosylmannose. It derives from an alpha-D-mannose.


The molecule <smiles>CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CNC3=CC=NC=C3</smiles> <smiles>CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CNC3=CC=NC=C3</smiles> is 6-bromo-5-hydroxy-1-methyl-2-[(pyridin-4-ylamino)methyl]-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)[C@@H](C)CC(=O)NC(=O)c1coc(Cc2ccccc2)cc1=O</smiles> <smiles>COC(=O)[C@@H](C)CC(=O)NC(=O)c1coc(Cc2ccccc2)cc1=O</smiles> is (S)-methyl 4-(6-benzyl-4-oxo-4H-pyran-3-carboxamido)-2-methyl-4-oxobutanoate. It has the role of metabolite . It is also related to or classified as 4-pyranones .


The molecule <smiles>CCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CC</smiles> is the cationic form of a C5 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye, a member of 1,3-benzoxazoles and a benzoxazolium ion.


The molecule <smiles>CC1=C([C@@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC</smiles> <smiles>CC1=C([C@@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC</smiles> is (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[3-(4,4-diphenyl-1-piperidinyl)propyl] ester O3-methyl ester. It is also related to or classified as diarylmethane .


The molecule <smiles>COC(=O)c1coc(Cc2ccccc2)cc1=O</smiles> <smiles>COC(=O)c1coc(Cc2ccccc2)cc1=O</smiles> is 3-Carbomethoxy-6-benzyl-4-pyrone. It has the role of metabolite . It is also related to or classified as pyrans , carbonyl compound .


The molecule <smiles>CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O</smiles> is a tertiary alcohol that is cyclohexanol substituted at positions 1 and 2 by 3-methoxyphenyl and dimethylaminomethyl groups respectively. It is a tertiary amino compound, a tertiary alcohol and an aromatic ether. It derives from a cyclohexanol.


The molecule <smiles>[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OC(CC)CCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CC[C@H](O4)\C=C\CC)C1)=[N+]23</smiles> <smiles>[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OC(CC)CCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CC[C@H](O4)\C=C\CC)C1)=[N+]23</smiles> is Monanchocidin E, rel-. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)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 3-phosphate in which the 1- and 2-acyl substituent are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).


The molecule <smiles>C1CC(C(C(=O)[H])OC1)OC(C)=O</smiles> <smiles>C1CC(C(C(=O)[H])OC1)OC(C)=O</smiles> is A member of the class of oxanes that is oxane which is substituted by a formyl group at position 2 and an acetyloxy group at position 3. It is also related to or classified as aldehyde  .  It is also related to or classified as acetate ester  . It is also related to or classified as oxanes .


The molecule <smiles>CCCN(CCC(=O)NC1=CC(=CC(=C1)OC)OC)CC2CC2</smiles> <smiles>CCCN(CCC(=O)NC1=CC(=CC(=C1)OC)OC)CC2CC2</smiles> is 3-[cyclopropylmethyl(propyl)amino]-N-(3,5-dimethoxyphenyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)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)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-chloro-N-[(4R,7R,8R)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OCCCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CC[C@H](O4)\C=C\CC)C1)=[N+]23</smiles> <smiles>[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OCCCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CC[C@H](O4)\C=C\CC)C1)=[N+]23</smiles> is Monanchocidin D, rel-. It has the role of metabolite . It is also related to or classified as organic molecular entity .


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(CCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of 2-hydroxyglutaryl-CoA. Major structure at pH 7.3 (Marvin 6.2.0) It is a conjugate base of a 2-hydroxyglutaryl-CoA.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)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)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-chloro-N-[(4S,7S,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C([C@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC</smiles> <smiles>CC1=C([C@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC</smiles> is (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[3-(4,4-diphenyl-1-piperidinyl)propyl] ester O3-methyl ester. It is also related to or classified as diarylmethane .


The molecule <smiles>[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OCCCCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CCC=C[C@@H](CC)O4)C1)=[N+]23</smiles> <smiles>[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OCCCCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CCC=C[C@@H](CC)O4)C1)=[N+]23</smiles> is Monanchocidin C, rel-. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C(C)O)C(=O)O</smiles> is a 3-hydroxy monocarboxylic acid that is butyric acid which is substituted by a methyl group and a hydroxy group at positions 2 and 3, respectively. It derives from a butyric acid. It is a conjugate acid of a 2-methyl-3-hydroxybutyrate.


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


The molecule <smiles>[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OCCCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CCC=C[C@@H](CC)O4)C1)=[N+]23</smiles> <smiles>[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OCCCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CCC=C[C@@H](CC)O4)C1)=[N+]23</smiles> is Monanchocidin B, rel-. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C=C(CCC(=O)O)C(=O)O</smiles> is a dicarboxylic acid comprising a glutaric acid core with a methylene group at the 2-position. It derives from a glutaric acid. It is a conjugate acid of a 2-methylideneglutarate(2-).


The molecule <smiles>CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=C(C=C(C=C2)C=C3C(=O)N(C(=O)S3)CCN)OC</smiles> <smiles>CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=C(C=C(C=C2)C=C3C(=O)N(C(=O)S3)CCN)OC</smiles> is 2,5-dimethylbenzenesulfonic acid [4-[[3-(2-aminoethyl)-2,4-dioxo-5-thiazolidinylidene]methyl]-2-methoxyphenyl] ester. It is also related to or classified as benzenesulfonate ester  .


The molecule <smiles>[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OC(CC)CCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CC[C@H](O4)\C=C\CC)C1)=[N+]23</smiles> <smiles>[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OC(CC)CCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CC[C@H](O4)\C=C\CC)C1)=[N+]23</smiles> is Monanchocidin A, rel-. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1C[C@H](C=C[C@@H]1CC(=O)C(=O)[O-])O</smiles> is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid.


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4R,7R,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3CCCC3)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)CC3CCCC3)C)OC)C</smiles> is 1-[(5S,6R,9R)-8-(cyclopentylmethyl)-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>[H][C@@]12O[C@@H](O)C[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CCC(C=C)=C2C</smiles> <smiles>[H][C@@]12O[C@@H](O)C[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CCC(C=C)=C2C</smiles> is (5S,7R, 8R,9R,10S)-(-)-7,8-seco-7,8-oxacassa-13,15-dien-7-ol. It has the role of metabolite . It is also related to or classified as oxacycle .


The molecule <smiles>C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4</smiles> is loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness. It has a role as a H1-receptor antagonist, an anti-allergic agent and a cholinergic antagonist.


The molecule <smiles>[C@@]1(O[C@H](CO)[C@H]([C@@H]1O)O)(OC[C@]2(O[C@H](CO)[C@H]([C@@H]2O)O)O)CO</smiles> <smiles>[C@@]1(O[C@H](CO)[C@H]([C@@H]1O)O)(OC[C@]2(O[C@H](CO)[C@H]([C@@H]2O)O)O)CO</smiles> is an inulobiose in which the anomeric centre has beta-configuration. It is also related to or classified as inulobiose  .


The molecule <smiles>CC(=O)C=Cc1ccccc1</smiles> <smiles>CC(=O)C=Cc1ccccc1</smiles> is an enone in which a phenyl ring is attached to the beta-carbon atom of but-3-en-2-one. Although both cis- and trans-isomers are possible for the alpha,beta-unsaturated ketone, only the trans-isomer is observed.  It is also related to or classified as enone  . It is also related to or classified as monoterpenoid .


The molecule <smiles>[H][C@@]12O[C@@H](O)C[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CCC(C=C)=C2C=O</smiles> <smiles>[H][C@@]12O[C@@H](O)C[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CCC(C=C)=C2C=O</smiles> is (5S,7R,8R,9R,10S)-(-)-7,8-seco-7,8-oxacassa-13,15-dien-7-ol-17-al. It has the role of metabolite . It is also related to or classified as oxacycle .


The molecule <smiles>CCCCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\\C)/CCC=C(C)C)O</smiles> is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a geranyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It is a dihydroxybenzoic acid, a diterpenoid, a polyketide, a member of resorcinols and a phytocannabinoid. It derives from an olivetolic acid. It is a conjugate acid of a cannabigerolate.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(CCOC)CCOC</smiles> <smiles>CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(CCOC)CCOC</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a bis(2-methoxyethyl)nitrilo group at positions 2 and 4, respectively. It is also related to or classified as toluenes , quinazolines , diether , tertiary amino compound .


The molecule <smiles>[H][C@@]12O[C@@H](O)C[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CCC(C=C)=C2CO</smiles> <smiles>[H][C@@]12O[C@@H](O)C[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CCC(C=C)=C2CO</smiles> is (5S,7R,8R,9R,10S)-(-)-7,8-seco-7,8-oxacassa-13,15-diene-7,17-diol. It has the role of metabolite . It is also related to or classified as oxacycle .


The molecule <smiles>CCCCCCCCCCCCC(=O)O</smiles> is a C13 straight-chain saturated fatty acid. It has a role as a plant metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tridecanoate.


The molecule <smiles>CC([O-])=O.Nc1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> <smiles>CC([O-])=O.Nc1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> is thionine acetate. It has the role of fluorochrome . It is also related to or classified as organic salt .


The molecule <smiles>C(/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C</smiles> <smiles>C(/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C</smiles> is 1,2,3-tricervonoylglycerol. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate . It is also related to or classified as triglyceride  .


The molecule <smiles>[H][C@@]1(CC[C@H]2O[C@@]34CCC[N+]1([O-])[C@]2([H])[C@@]3([H])[C@H](C)\C(O4)=C1OC(=O)C(C)=C\1OC)[C@H](O)CC</smiles> <smiles>[H][C@@]1(CC[C@H]2O[C@@]34CCC[N+]1([O-])[C@]2([H])[C@@]3([H])[C@H](C)\C(O4)=C1OC(=O)C(C)=C\1OC)[C@H](O)CC</smiles> is Oxystemokerrine N-oxide. It has the role of metabolite . It is also related to or classified as tertiary amine oxide  .


The molecule <smiles>C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-amino(3-hydroxyadamantan-1-yl)acetic acid with the amino group of (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile. Used in its monohydrate form for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is a member of adamantanes, a nitrile, an azabicycloalkane, a tertiary alcohol and a monocarboxylic acid amide.


The molecule <smiles>CC1NC(=O)NC1CCCCCC([O-])=O</smiles> <smiles>CC1NC(=O)NC1CCCCCC([O-])=O</smiles> is conjugate base of dethiobiotin; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2Cl)OCCCN3C=CN=C3</smiles> <smiles>C1=CC=C2C(=C1)C=CC(=C2Cl)OCCCN3C=CN=C3</smiles> is 1-[3-[(1-chloro-2-naphthalenyl)oxy]propyl]imidazole.  It is also related to or classified as organochlorine compound  . It is also related to or classified as naphthalenes .


The molecule <smiles>[H][C@@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@]24C[C@@H](O)CC</smiles> <smiles>[H][C@@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@]24C[C@@H](O)CC</smiles> is 2'-hydroxystemofoline. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is a L-galactose 1-phosphate(2-) in which the anomeric center has beta-configuration. It has a role as a fundamental metabolite. It is a conjugate base of a beta-L-galactose 1-phosphate.


The molecule <smiles>[H][C@@]1(CCC[C@]2([H])N1CCC=C1O\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC)[C@H](O)CC</smiles> <smiles>[H][C@@]1(CCC[C@]2([H])N1CCC=C1O\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC)[C@H](O)CC</smiles> is stemokerrine. It has the role of metabolite . It is also related to or classified as citraconoyl group  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#20 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#20 and a (3R)-3,12-dihydroxylauric acid.


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4S,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12[C@H]3CCCN1CCC[C@@]1(O3)O\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC</smiles> <smiles>[H][C@@]12[C@H]3CCCN1CCC[C@@]1(O3)O\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC</smiles> is stemocurtisine. It has the role of metabolite . It is also related to or classified as furofuran .


The molecule <smiles>C(C(CO)O)O</smiles> is a triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups. It has a role as an osmolyte, a solvent, a detergent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alditol and a triol.


The molecule <smiles>[H][C@@]1(CC[C@H]2O[C@@]34CCCN1[C@]2([H])[C@@]3([H])[C@H](C)\C(O4)=C1OC(=O)C(C)=C\1OC)[C@H](O)CC</smiles> <smiles>[H][C@@]1(CC[C@H]2O[C@@]34CCCN1[C@]2([H])[C@@]3([H])[C@H](C)\C(O4)=C1OC(=O)C(C)=C\1OC)[C@H](O)CC</smiles> is oxystemokerrine. It has the role of metabolite . It is also related to or classified as citraconoyl group  .


The molecule <smiles>CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O</smiles> is a carbamate ester that is cytidine in which the hydrogen at position 5 is replaced by fluorine and in which the amino group attached to position 4 is converted into its N-(penyloxy)carbonyl derivative. Capecitabine is a antineoplastic agent used in the treatment of cancers. It has a role as an antineoplastic agent, a prodrug and an antimetabolite. It is a carbamate ester, an organofluorine compound and a member of cytidines.


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


The molecule <smiles>[H][C@]1(CC[C@H]2O[C@@]34CCCN1[C@]2([H])[C@@]3([H])[C@H](C)\C(O4)=C1OC(=O)C(C)=C\1OC)[C@@H](O)CC</smiles> <smiles>[H][C@]1(CC[C@H]2O[C@@]34CCCN1[C@]2([H])[C@@]3([H])[C@H](C)\C(O4)=C1OC(=O)C(C)=C\1OC)[C@@H](O)CC</smiles> is stemocurtisinol. It has the role of metabolite . It is also related to or classified as citraconoyl group  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 4. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a 3-hydroxy steroid and a steroid glucosiduronic acid. It derives from a 4-hydroxyestrone. It is a conjugate acid of a 4-hydroxyestrone 4-O-(beta-D-glucuronide)(1-).


The molecule <smiles>[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C</smiles> <smiles>[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C</smiles> is A cationic C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome . It is also related to or classified as cyanine dye , quinolinium ion , benzothiazolium ion .


The molecule <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@H]2O[C@@]34CCCN1[C@]2([H])[C@@]3([H])[C@H](C)\C(O4)=C1OC(=O)C(C)=C\1OC</smiles> <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@H]2O[C@@]34CCCN1[C@]2([H])[C@@]3([H])[C@H](C)\C(O4)=C1OC(=O)C(C)=C\1OC</smiles> is oxyprotostemonine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C1C(OC2=C(C(=C(C(=C2C1=O)O)C(CCCC(=O)O)/C=C/C3=CC=CC=C3)O)C(/C=C/CCCC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, a 6-carboxy-1-phenylhex-2-en-1-yl group at position 8 and 6-carboxy-1-phenylhex-2-en-3-yl groups at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.


The molecule <smiles>[NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside arising from protonation of the amino acid nitrogen. It is a conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCN(CC)CCCN(C1=NC(=CS1)C2=CC=C(C=C2)Cl)C(=O)C3=CC=CO3</smiles> <smiles>CCN(CC)CCCN(C1=NC(=CS1)C2=CC=C(C=C2)Cl)C(=O)C3=CC=CO3</smiles> is N-[4-(4-chlorophenyl)-2-thiazolyl]-N-[3-(diethylamino)propyl]-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])CC[C@]2([H])N1CCC[C@@]1([H])O\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC</smiles> <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])CC[C@]2([H])N1CCC[C@@]1([H])O\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC</smiles> is protostemonine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O.N.N.[Pt+2]</smiles> is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of d(pGpG), coordinated to platinum through the N(7) atoms of both guanine moieties. It contains a 5'-d(pGpG)-3'.


The molecule <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@@]2([H])[C@]3([H])[C@H](C)C(=O)O[C@]3([H])[C@H](CC)[C@@]3([H])CCCCN1[C@@]23[H]</smiles> <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@@]2([H])[C@]3([H])[C@H](C)C(=O)O[C@]3([H])[C@H](CC)[C@@]3([H])CCCCN1[C@@]23[H]</smiles> is neotuberostemonine. It has the role of metabolite . It is also related to or classified as alkaloid  .


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)C4=CC=CO4)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2-furoyl-CoA.


The molecule <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@]2([H])[C@@]3([H])[C@@H](C)C(=O)O[C@@]3([H])[C@H](CC)[C@@]3([H])CCCCN1[C@@]23[H]</smiles> <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@]2([H])[C@@]3([H])[C@@H](C)C(=O)O[C@@]3([H])[C@H](CC)[C@@]3([H])CCCCN1[C@@]23[H]</smiles> is tuberostemonine N. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](OC([C@H]4O)O)CO)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a mannotetarose consisting of three alpha-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->2), (1->2) and (1->3) glycosidic bonds.


The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2([C@@H]([C@H](C1)O)CO)[H])(CC[C@@]4([C@@H](CCC=C(C)C)C)[H])[H])C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2([C@@H]([C@H](C1)O)CO)[H])(CC[C@@]4([C@@H](CCC=C(C)C)C)[H])[H])C)C</smiles> is A 4-hydroxymethylzymosterol in which the hydroxymethyl group at position 4 has alpha-configuration. Its functional parent is 4alpha-methylzymosterol . It is also related to or classified as 4-hydroxymethylzymosterol  .


The molecule <smiles>O1[C@@H](N2C=CC(=NC2=O)NC(=O)C)C[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](N2C=CC(=NC2=O)NC(=O)C)C[C@H](O)[C@H]1CO</smiles> is 2'-deoxyytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@@]1([H])C[C@]2([H])[C@@]3([H])[C@H](C)C(=O)O[C@@]3([H])[C@H](CC)[C@@]3([H])CCCCC1[C@@]23[H]</smiles> <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@@]1([H])C[C@]2([H])[C@@]3([H])[C@H](C)C(=O)O[C@@]3([H])[C@H](CC)[C@@]3([H])CCCCC1[C@@]23[H]</smiles> is tuberostemonine A. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)C</smiles> is a monomethoxybenzene that is 6-methoxyphenol substituted by a (all-trans)-hexaprenyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite.


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)CC3CCOCC3</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)CC3CCOCC3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-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]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</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(=O)CC3CC3</smiles> is N-[(4R,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-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>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@]2([H])[C@@]3([H])[C@H](C)C(=O)O[C@@]3([H])[C@H](CC)[C@@]3([H])CCCCN1[C@@]23[H]</smiles> <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@]2([H])[C@@]3([H])[C@H](C)C(=O)O[C@@]3([H])[C@H](CC)[C@@]3([H])CCCCN1[C@@]23[H]</smiles> is tuberostemonine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O</smiles> is a trehalose in which one of the glucose residues has alpha-configuration at the anomeric carbon, while the other has alpha-configuration. It is a trehalose, an alpha-D-glucoside and a beta-D-glucoside.


The molecule <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])CC[C@]2([H])N1CCCC[C@]21C[C@@H](C)C(=O)O1</smiles> <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])CC[C@]2([H])N1CCCC[C@]21C[C@@H](C)C(=O)O1</smiles> is croomine. It has the role of metabolite . It is also related to or classified as alkaloid  .