The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having thirteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]2O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]2O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> is A tetrasaccharide derivative consisting of alpha-L-fucose, beta-D-galactose and two N-acetyl-alpha-D-galactosamine residues joined in sequence by (1->2), (1->3) and (1->3) glycosidic bonds. It is also related to or classified as amino sugar , tetrasaccharide derivative .


The molecule <smiles>C1=C(C=C2C(=C1O)N=CS2)CC(C(=O)O)N</smiles> is a member of the class of benzothiazoles bearing hydroxy and 2-amino-2-carboxyethyl substituents at positions 4 and 6 respectively. It has a role as a human metabolite. It is a member of benzothiazoles, a member of phenols and a non-proteinogenic alpha-amino acid.


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-17532. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three molecules of beta-D-glucopyranose joined in a linear sequence by 1->2 glycosidic linkages. It is also related to or classified as glucotriose .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC</smiles> is an N-hexadecanoylphosphatidylethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-).


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


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@H]2O)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@H]2O)O</smiles> is A glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as glycosylxylose .


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having twelve prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>CCOC(=O)[C@]1(CCC=C[C@@H]1NC)C2=CC=CC=C2</smiles> is an ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is ent-dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. ent-Dextilidine is metabolised to (1R,2S)-nortilidine by the liver. It has a role as a drug metabolite and a NMDA receptor antagonist. It is an enantiomer of a (1S,2R)-nortilidine.


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


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO</smiles> is A high-mannose oligosaccharide and an amino nonasaccharide that is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which position 2 of the alpha-D-mannopyranosyl group at the end of the shortest branch from the chitobiose moiety has been converted to the corresponding alpha-D-mannopyranoside. Its functional parent is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc . It is also related to or classified as high-mannose oligosaccharide , amino nonasaccharide .


The molecule <smiles>OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A galactose phosphate compound with undefined anomeric stereochemistry having L-configuration and the phosphate group at the 1-position. It has the role of fundamental metabolite . Its functional parent is L-galactopyranose . It is a conjugate acid of L-galactose 1-phosphate(2-) . It is also related to or classified as galactose phosphate .


The molecule <smiles>CC1=NC=CC2=C1NC3=CC(=C(C=C23)Br)OC.Br</smiles> is a hydrobromide salt prepared from 6-bromoharmine and 1 equivalent of hydrogen bromide. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It contains a 6-bromoharminium(1+).


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> is N-[(5R,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C4O)C(O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10OC%11OC(CO)C(O)C(OC%12OC(CO)C(O)C(OC%13OC(CO)C(O)C(O)C%13OC%14OC(CO)C(O)C(O)C%14O)C%12O)C%11O)C3O)C(O)C2NC(=O)C)C1O)C</smiles> <smiles>O=C(NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C4O)C(O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10OC%11OC(CO)C(O)C(OC%12OC(CO)C(O)C(OC%13OC(CO)C(O)C(O)C%13OC%14OC(CO)C(O)C(O)C%14O)C%12O)C%11O)C3O)C(O)C2NC(=O)C)C1O)C</smiles> is A high-mannose oligosaccharide that is Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc in which the initial (alpha-1->3)-D-glucosyl residue has been glycosylated at position 2 by an alpha-D-glucopyranosyl group. Its functional parent is Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc . It is also related to or classified as high-mannose oligosaccharide , polysaccharide derivative .


The molecule <smiles>CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine that is L-carnitine having decanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-decanoylcarnitine and a saturated fatty acyl-L-carnitine.


The molecule <smiles>[H][C@@]1(CC[C@H](C)[C@@]([H])(O1)[C@@H](C)C(O)=O)C[C@@H]1C[C@@H](OC)[C@@H](C)[C@]2(O1)O[C@@](C)(C[C@H]2C)[C@@]1([H])CC[C@](C)(O1)[C@]1([H])O[C@]([H])(C[C@@H]1C)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C</smiles> <smiles>[H][C@@]1(CC[C@H](C)[C@@]([H])(O1)[C@@H](C)C(O)=O)C[C@@H]1C[C@@H](OC)[C@@H](C)[C@]2(O1)O[C@@](C)(C[C@H]2C)[C@@]1([H])CC[C@](C)(O1)[C@]1([H])O[C@]([H])(C[C@@H]1C)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C</smiles> is A polyether antibiotic which affects ion transport and ATPase activity in mitochondria. It is produced by Streptomyces hygroscopicus. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of bacterial metabolite . It has the role of potassium ionophore . It is also related to or classified as polycyclic ether .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4R,7R,8S)-5-[cyclopropyl(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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C4O)C(O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10OC%11OC(CO)C(O)C(OC%12OC(CO)C(O)C(OC%13OC(CO)C(O)C(O)C%13OC%14OC(CO)C(O)C(O)C%14O)C%12O)C%11O)C3O)C(O)C2NC(=O)C)C1O)C</smiles> <smiles>O=C(NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C4O)C(O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10OC%11OC(CO)C(O)C(OC%12OC(CO)C(O)C(OC%13OC(CO)C(O)C(O)C%13OC%14OC(CO)C(O)C(O)C%14O)C%12O)C%11O)C3O)C(O)C2NC(=O)C)C1O)C</smiles> is A polysaccharide consisting of alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the beta-D-Manp- residue is glycosylated at position 6 by an alpha-D-mannopyranosyl group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups. It is also related to or classified as Glc(alpha1->2)Glc(alpha1->3)Glc(alpha1->3)Man(alpha1->2)Man(alpha1->2)Man(alpha1->3)[Man(alpha1->2)Man(alpha1->3)[Man(alpha1->2)Man(alpha1->6)]Man(alpha1->6)]Man(beta1->4)GlcNAc(beta1->4)GlcNAc  .


The molecule <smiles>CC1=NC[C@@H]([C@H](N1)C(=O)[O-])O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxyectoine. It is a conjugate base of a 5-hydroxyectoine.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-fluoro-N-[(5R,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(=O)CC([O-])=O</smiles> <smiles>[O-]C(=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid. It has the role of mitochondrial respiratory-chain inhibitor . It has the role of human metabolite . It is also related to or classified as saturated dicarboxylic acid dianion(2-)  .


The molecule <smiles>[O-][N+](=O)c1ccc(F)c(c1)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)c1ccc(F)c(c1)[N+]([O-])=O</smiles> is the organofluorine compound that is benzene with a fluoro substituent at the 1-position and two nitro substituents in the 2- and 4-positions. It has the role of agrochemical . It has the role of allergen . It has the role of chromatographic reagent . It has the role of protein-sequencing agent . It has the role of EC 2.7.3.2 (creatine kinase) inhibitor . It has the role of spectrophotometric reagent .  It is also related to or classified as organofluorine compound  . It is also related to or classified as C-nitro compound .


The molecule <smiles>C[As](=O)(C)[O-].[Na+]</smiles> is the organic sodium salt of dimethylarsinate. It has a role as a buffer and a herbicide. It contains a dimethylarsinate.


The molecule <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2)=O)=O)N3CC(CC(C3)C)C</smiles> <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2)=O)=O)N3CC(CC(C3)C)C</smiles> is 5-(3,5-Dimethylpiperidin-1-yl)sulfonyl-1H-indole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


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</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</smiles> is 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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A disaccharide consisting of beta-D-xylose and beta-D-glucose linked via a 1->2 glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is beta-D-xylose . It is also related to or classified as disaccharide  .


The molecule <smiles>C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a trinitrobenzene in which each of the nitro groups is meta- to the other two. It has a role as an explosive.


The molecule <smiles>O(C1=C(OC)C=C(C=C1OC)/C=N\NC(=O)CN2N=NC=3C2=CC=CC3)C</smiles> <smiles>O(C1=C(OC)C=C(C=C1OC)/C=N\NC(=O)CN2N=NC=3C2=CC=CC3)C</smiles> is 2-(1H-1,2,3-Benzotriazol-1-yl)-N'-(3,4,5-trimethoxybenzylidene)acetohydrazide. It has the role of anticoronaviral agent . It is also related to or classified as benzotriazoles .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C</smiles> is A deoxyallose that is beta-D-allopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen. It is also related to or classified as deoxyallose  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O</smiles> is the C-nitro compound that is chlorobenzene with three nitro substituents in the 2-, 4- and 6-positions. It has the role of allergen . It has the role of epitope . It has the role of hapten . It has the role of explosive . It is also related to or classified as C-nitro compound , monochlorobenzenes .


The molecule <smiles>[O-]c1ccccc1</smiles> <smiles>[O-]c1ccccc1</smiles> is A phenolate anion that is the conjugate base of phenol obtained by deprotonation of the OH group. It has the role of human xenobiotic metabolite . It is also related to or classified as phenolate anion .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO</smiles> is N-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is an N-acetyl-alpha-D-glucosamine in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside.   It is also related to or classified as beta-D-glucoside  . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C</smiles> is an N-acylsulfonamide resulting from the formal condensation of valdecoxib with propionic acid. It is a prodrug for valdecoxib. It has a role as a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and a prodrug. It is a member of isoxazoles and a N-sulfonylcarboxamide. It derives from a valdecoxib.


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-17538. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>OC(=O)c1ccc2C(=O)OC(=O)c2c1</smiles> <smiles>OC(=O)c1ccc2C(=O)OC(=O)c2c1</smiles> is A 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position; the cyclic anhydride formed from the carboxy groups at the 1- and 2-positions of trimellitic acid. It has the role of allergen . It has the role of epitope . It has the role of hapten . Its functional parent is trimellitic acid . Its functional parent is phthalic anhydride . It is also related to or classified as dioxo monocarboxylic acid , cyclic dicarboxylic anhydride , 2-benzofurans .


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)CC3CCCC3)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)CC3CCCC3)C</smiles> is N-[(4S,7S,8S)-5-(cyclopentylmethyl)-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>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-D-glucosaminyl-(1->4)- beta-D-glucuronosyl moiety attached at position 3. It is also related to or classified as amino trisaccharide .


The molecule <smiles>CC1=C(C=CC(=C1)N2CCN(CC2)C)NC3=NC=C4CC(C5=C(C4=N3)N(N=C5C(=O)NC)C)(C)C</smiles> is an organic heterotricyclic compound that is N,1,4,4-tetramethyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide substituted by a [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]nitrilo group at position 8. It is an organic heterotricyclic compound, a N-methylpiperazine, an aminotoluene, a secondary carboxamide, a secondary amino compound and a tertiary amino compound.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> is N-[(4R,7S,8R)-5-[(4-fluorophenyl)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]acetamide. 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)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-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>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]2O)C(=O)O</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]2O)C(=O)O</smiles> is A beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-D-GlcpNAc in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-D-GlcpNAc  .


The molecule <smiles>[O-][N+](=O)c1ccc(SC#N)c(c1)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)c1ccc(SC#N)c(c1)[N+]([O-])=O</smiles> is A thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom. It has the role of hapten . It has the role of tolerogen . It is also related to or classified as thiocyanates  . It is also related to or classified as C-nitro compound .


The molecule <smiles>CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C</smiles> is a member of the class of benzazocines that is (5Z)-1,2,3,4-tetrahydro-1-benzazocine which is substituted by a 2-methylpropyl, N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}carboxamide and 4-(2-butoxyethoxy)phenyl groups at positions 1, 5 and 8, respectively. It is a potent chemokine 2 and 5 receptor antagonist currently in development for the treatment of liver fibrosis in adults with nonalcoholic steatohepatitis (NASH). It has a role as a chemokine receptor 5 antagonist, an anti-HIV agent, a chemokine receptor 2 antagonist, an antirheumatic drug and an anti-inflammatory agent. It is a diether, a member of imidazoles, a sulfoxide, an aromatic ether, a secondary carboxamide and a benzazocine.


The molecule <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2)=O)=O)N3C(CCCC3)C</smiles> <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2)=O)=O)N3C(CCCC3)C</smiles> is 5-(2-Methylpiperidin-1-yl)sulfonyl-1H-indole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three molecules of beta-D-glucopyranose joined in a linear sequence by (1->4) and (1->6) glycosidic linkages. It is also related to or classified as glucotriose .


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O</smiles> is a beta-D-glucoside that is steviolmonoside in which the hydroxy group at position 2 of the glucoside moiety has been converted into its beta-D-glucoside. It has a role as a sweetening agent, a plant metabolite and an antitubercular agent. It is a beta-D-glucoside, an ent-kaurane diterpenoid, a monocarboxylic acid, a bridged compound, a diterpene glycoside and a tetracyclic diterpenoid. It derives from a steviolmonoside. It is a conjugate acid of a steviolbioside(1-).


The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C=6N=C(NC(=O)C6N=C1)N</smiles> <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C=6N=C(NC(=O)C6N=C1)N</smiles> is 4'-guanylylkanamycin A(3+). Its functional parent is kanamycin A(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O)O)N</smiles> is a thioadenosine that is adenosine in which the hydroxy group at C-5' is replaced by a 3-aminopropyl group. It is a thioadenosine, an organic sulfide and a primary amino compound.


The molecule <smiles>C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(=O)CO</smiles> <smiles>C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(=O)CO</smiles> is 1-O-demethyl-6-deoxydoxorubicin. Its functional parent is doxorubicin . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as anthracycline  . It is also related to or classified as p-quinones , deoxy hexoside , aminoglycoside .


The molecule <smiles>C(=O)(C[C@@H](O)[C@H](O)[C@H](O)CO)[O-]</smiles> <smiles>C(=O)(C[C@@H](O)[C@H](O)[C@H](O)CO)[O-]</smiles> is the conjugate base of 2-deoxy-D-gluconic acid; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a 2-deoxyribose triphosphate in which the triphosphate group is located at position 5. It derives from a 2-deoxy-D-ribose.


The molecule <smiles>C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of (6R)-5,10-methenyltetrahydrofolic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid anion and a tetrahydrofolate. It is a conjugate base of a (6R)-5,10-methenyltetrahydrofolic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O</smiles> is dianion of undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as polyprenol phosphate anion , organophosphate oxoanion .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C=O)C</smiles> is a withanolide that is 22,26-epoxyergosta-1,4,24-triene-18-al substituted by oxo groups at positions 3 and 26. Isolated from a Formosan soft coral, Paraminabea acronocephala, it exhibits cytotoxic activity. It has a role as a coral metabolite, an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an ergostanoid, a withanolide, a delta-lactone, a 3-oxo-Delta(1),Delta(4)-steroid and a steroid aldehyde.


The molecule <smiles>C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida. It has a role as a metabolite, an EC 3.2.1.1 (alpha-amylase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a catechin, a gallate ester and a polyphenol. It derives from a (-)-epicatechin and a gallic acid.


The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C(NC(=O)C(=C1)C)=O</smiles> <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C(NC(=O)C(=C1)C)=O</smiles> is 4'-thymidylylkanamycin A(3+). Its functional parent is kanamycin A(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H][N-][H]</smiles> <smiles>[H][N-][H]</smiles> is azanide. It is a conjugate acid of hydridonitrate(2-) . It is also related to or classified as nitrogen hydride , monovalent inorganic anion .


The molecule <smiles>N=1N(C(=CC1CN2N=C(N=N2)C(F)(F)F)C(=O)NC3=C(C=C(C=C3C)C#N)C(=O)NC)C=4N=CC=CC4Cl</smiles> <smiles>N=1N(C(=CC1CN2N=C(N=N2)C(F)(F)F)C(=O)NC3=C(C=C(C=C3C)C#N)C(=O)NC)C=4N=CC=CC4Cl</smiles> is A carboxamide that is cyantraniliprole in which the bromine atom has been replaced by a [5-(trifluoromethyl)-2H-tetrazol-2-yl]methyl group. It has the role of ryanodine receptor agonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  .    It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazole insecticide , pyridines , tetrazoles .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C</smiles> is a C19-steroid that is testosterone in which the hydrogen at the 16alpha position has been replaced by a hydroxy group. It has a role as an androgen. It is a 3-oxo-Delta(4) steroid, a 16alpha-hydroxy steroid, a 17beta-hydroxy steroid, a C19-steroid, an androstanoid, a diol and a secondary alcohol. It derives from a testosterone.


The molecule <smiles>C1=C(C=NC(=O)N1)F</smiles> <smiles>C1=C(C=NC(=O)N1)F</smiles> is 5-fluoro-1H-pyrimidin-2-one. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>C12=C(OC(C3=CC(=C(O)C=C3)O)=C(C1=O)[O-])C=C(OC)C=C2O</smiles> <smiles>C12=C(OC(C3=CC(=C(O)C=C3)O)=C(C1=O)[O-])C=C(OC)C=C2O</smiles> is major species at pH 7.3. It is also related to or classified as flavonol oxoanion  .


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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O</smiles> is an amino nonasaccharide in which two alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=C(OCC=C=C)C=C2)=O)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=C(OCC=C=C)C=C2)=O)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C</smiles> is Pseudoxylallemycin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as oleoyl. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 36:2(1-). It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol).


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> is a triterpenoid saponin that is primulagenin A attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a diol and a trisaccharide derivative. It derives from a primulagenin A. It derives from a hydride of an oleanane.


The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A carboxylic ester resulting from the condensation of the carboxylic acid group of (+)-abscisic acid with the anomeric hydroxy group of  D-glucopyranose. Its functional parent is (+)-abscisic acid . Its functional parent is D-glucopyranose . It is also related to or classified as carboxylic ester  . It is also related to or classified as D-glucoside  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/26:0).


The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4</smiles> is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a D-phenylalanine derivative. It is an enantiomer of a N-benzoyl-L-phenylalanine 2-naphthylamide.


The molecule <smiles>O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])C</smiles> <smiles>O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])C</smiles> is A pentacyclic diterpenoid with formula C31H52O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as ether  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>N.N.Cl[Pt+2]Cl</smiles> is a diamminedichloroplatinum compound in which the two ammine ligands and two chloro ligands are oriented in a cis planar configuration around the central platinum ion. An anticancer drug that interacts with, and forms cross-links between, DNA and proteins, it is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary. Commonly but incorrectly described as an alkylating agent due to its mechanism of action (but it lacks alkyl groups). It has a role as an antineoplastic agent, a photosensitizing agent, a cross-linking reagent, a genotoxin, a nephrotoxin and a mutagen.


The molecule <smiles>C[C@@H]1C(=C)[C@@H]([C@@]2(C([C@]1(C(=C2C)C)C)C)C)C</smiles> is a carbobicyclic compound that is bicyclo[3.2.1]oct-6-ene which is substituted by a methylene group at position 3 and by methyl groups at the 1,2,4,5,6,7, and 8-anti positions. It is the major volatile component released by the rhizobacterium Serratia odorifera. It has a role as a bacterial metabolite. It is a sesquiterpene, a carbobicyclic compound, an olefinic compound and a volatile organic compound.


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)N)O)O)OP(=O)(O)O</smiles> is a ribose monophosphate having the phosphate group at the 5-position and an amino group in place of hydroxy at the anomeric centre. It is a ribose monophosphate and a ribosylamine. It is a conjugate acid of a 5-phosphonato-D-ribosylaminium(1-).


The molecule <smiles>CCCCCCC(=O)C</smiles> is a methyl ketone that is octane substituted by an oxo group at position 2. It has a role as a metabolite.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CCCC(=O)O)O</smiles> is a HETE having an (8R)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,9,11,14-tetraenoic acid. It is an enantiomer of an 8(S)-HETE.


The molecule <smiles>C1(=O)C(=C(C2=CC=C(C=C2)O)OC3=C1C(O)=CC(=C3)OC)[O-]</smiles> <smiles>C1(=O)C(=C(C2=CC=C(C=C2)O)OC3=C1C(O)=CC(=C3)OC)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonol oxoanion  .


The molecule <smiles>C1[C@H]([C@@H](C([C@@H]([C@H]1N=C(N)N)O)O)O)N=C(N)N</smiles> is an amino cyclitol that is streptidine in which the hydroxy group between the two guanidino groups is replaced by hydrogen. It is an amino cyclitol, a member of guanidines and a triol. It derives from a streptidine.


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+]</smiles> is a zwitterion that is derived from LL-2,6-diaminopimelic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups. It has a role as an Escherichia coli metabolite. It is a tautomer of a LL-2,6-diaminopimelic acid.


The molecule <smiles>CCC(C(=O)CC)O</smiles> is a hexanone that is hexan-3-one substituted by a hydroxy group at position 4. It is a secondary alcohol, a secondary alpha-hydroxy ketone and a hexanone.


The molecule <smiles>O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CCC(C4)(C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])C</smiles> <smiles>O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CCC(C4)(C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])C</smiles> is A pentacyclic diterpenoid with formula C31H52O2, originally isolated from the leaves of Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as ether  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C[C@@H](CCC=C(C)C)CC(=O)O</smiles> is a citronellic acid that has (S)-configuration. It is a conjugate acid of a (S)-citronellate. It is an enantiomer of a (R)-citronellic acid.


The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C/C=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C/C=C\\5/N(C6=CC=CC=C6S5)C.[I-].[I-].[I-].[I-]</smiles> is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a BoBo-3(4+).


The molecule <smiles>C=CC(=O)N1CCN(CC1)C(=O)C=C</smiles> <smiles>C=CC(=O)N1CCN(CC1)C(=O)C=C</smiles> is 1-[4-(1-oxoprop-2-enyl)-1-piperazinyl]-2-propen-1-one. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as N-acylpiperazine .


The molecule <smiles>[2H]C([2H])([2H])C(=O)NC([2H])([2H])C([2H])([2H])C1=CNC2=C1C=C(C=C2)O</smiles> <smiles>[2H]C([2H])([2H])C(=O)NC([2H])([2H])C([2H])([2H])C1=CNC2=C1C=C(C=C2)O</smiles> is 2,2,2-trideuterio-N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide. Its functional parent is serotonin . It is also related to or classified as secondary carboxamide  . It is also related to or classified as deuterated compound , hydroxyindoles .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCC)O</smiles> is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-O-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine; major species at pH 7.3. It derives from a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(lauroyl)-lipid IVA; major species at pH 7.3. It is also related to or classified as a (Kdo)2-(acyl)-lipid IVA(6-)  . It is also related to or classified as lipid A oxoanion .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)CC=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)CC=O</smiles> is dianion of 2-deoxy-D-ribose 5-phosphate arising from deprotonation of the phosphate OH groups; major product at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1(O)=C(C(=C(C(=C1)Cl)Cl)Cl)Cl</smiles> <smiles>C1(O)=C(C(=C(C(=C1)Cl)Cl)Cl)Cl</smiles> is A tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 5. It has the role of xenobiotic metabolite . It is also related to or classified as tetrachlorophenol .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)NC(=O)C)CO)O)O</smiles> is a amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCC(C)CCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is hexadecanoic acid (palmitic acid) substituted by a methyl group at position 14. It has a role as a plant metabolite and a mammalian metabolite. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid.


The molecule <smiles>O[C@H]1[C@]2([C@]([C@]3(C(=C4[C@@](CC3)(CCC(C4)(C)C)C)C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H]</smiles> <smiles>O[C@H]1[C@]2([C@]([C@]3(C(=C4[C@@](CC3)(CCC(C4)(C)C)C)C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H]</smiles> is A pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as diol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CC(C)(C)[NH2+]CC(COC1=CC=CC2=C1CCC(=O)N2)O.[Cl-]</smiles> is a hydrochloride. It has a role as an antiglaucoma drug, an antihypertensive agent, an anti-arrhythmia drug and a beta-adrenergic antagonist. It contains a carteolol(1+).


The molecule <smiles>C1CNCC(=C1)C(=O)O</smiles> is a alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has a role as a plant metabolite and a GABA reuptake inhibitor. It is a beta-amino acid, a tetrahydropyridine, an alpha,beta-unsaturated monocarboxylic acid, a pyridine alkaloid and a secondary amino compound.


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN</smiles> is a dipeptide that is the N-(beta-alanyl) derivative of L-histidine. It has a role as an anticonvulsant, an antioxidant, an antineoplastic agent, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine zwitterion.


The molecule <smiles>CCN(C(=O)C=CC)c1ccccc1C</smiles> <smiles>CCN(C(=O)C=CC)c1ccccc1C</smiles> is an enamide resulting from the formal condensation of crotonic acid with N-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred. It has the role of antipruritic drug . It has the role of scabicide . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as enamide  .


The molecule <smiles>C1C2=CC(C[C@@H]([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)O)=O</smiles> <smiles>C1C2=CC(C[C@@H]([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)O)=O</smiles> is A C19-steroid that is testosterone carrying an additional hydroxy substituent at the 1alpha-position. Its functional parent is testosterone .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo steroid  . It is also related to or classified as C19-steroid , androstanoid , 1-hydroxy steroid .


The molecule <smiles>C(CC[NH+](CCC[NH3+])CCC[NH3+])C[NH3+]</smiles> is an organic cation obtained by protonation of the four amino groups of N(4)-aminopropylspermidine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermidine.


The molecule <smiles>CCOC(=O)NCCC1=CC(=C(C=C1)OC(=O)OCC)OC(=O)OCC</smiles> <smiles>CCOC(=O)NCCC1=CC(=C(C=C1)OC(=O)OCC)OC(=O)OCC</smiles> is carbonic acid [4-[2-(ethoxycarbonylamino)ethyl]-2-ethoxycarbonyloxyphenyl] ethyl ester. It is also related to or classified as aromatic ether .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O)O)O</smiles> <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O)O)O</smiles> is 2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1-benzopyran-4-one. It is a conjugate acid of 3',4',8-trihydroxyflavone-7-olate . It is also related to or classified as flavones  .


The molecule <smiles>CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C(C3=CC2=O)(C)C)O)C</smiles> is a diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enone, a carbotricyclic compound, a secondary alcohol, a member of phenols, a diterpenoid and an aromatic ketone.


The molecule <smiles>CN(C)CCCN(C1=CC=CC=C1)C2=CC(=CC=C2)Cl</smiles> <smiles>CN(C)CCCN(C1=CC=CC=C1)C2=CC(=CC=C2)Cl</smiles> is N'-(3-chlorophenyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CCC(=O)C4)C</smiles> is an androstanoid having a double bond at C-5, an oxo group at C-3 and a hydroxy group with beta-configuration at C-17. It is an androstanoid, a C19-steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(5)-steroid.


The molecule <smiles>CC(=O)Nc1nnc(s1)S(N)(=O)=O</smiles> <smiles>CC(=O)Nc1nnc(s1)S(N)(=O)=O</smiles> is acetazolamide. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor . It has the role of diuretic . It has the role of anticonvulsant . It is a conjugate acid of acetazolamide(1-) . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as sulfonamide  . It is also related to or classified as thiadiazoles .


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(O4)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety. It is a conjugate base of a 5-hydroxy-2-furoyl-CoA.


The molecule <smiles>[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O</smiles> is d-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It has the role of Escherichia coli metabolite . It is a conjugate acid of D-glycero-D-manno-heptose 1,7-bisphosphate(4-) . It is also related to or classified as aldoheptose phosphate .


The molecule <smiles>C([N+](C)([O-])C)CCCCCCCCC</smiles> <smiles>C([N+](C)([O-])C)CCCCCCCCC</smiles> is A tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine. It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as tertiary amine oxide  .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)O)N)C(=O)O)C(=O)O)N</smiles> is a tripeptide comprising L-alanyl, gamma-D-glutamyl and meso-diaminopimelic acid residues in a linear sequence. It is a conjugate acid of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-).


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a monosaccharide derivative that is (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol having an alpha-D-glucosyl residue attached at position 4. It has a role as a metabolite. It is a monosaccharide derivative and an alpha-D-glucoside. It derives from an alpha-D-glucose and a duvoglustat.


The molecule <smiles>CC(C)(C)OC(=O)C1=CC(=C(C=C1)O)OC</smiles> is a benzoate ester that is tert-butyl benzoate that carries a methoxy group at position 3 and a hydroxy group at position 4 of the phenyl ring. It is a tert-butyl ester, a benzoate ester, a phenol and a monomethoxybenzene.


The molecule <smiles>O[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](C[C@H]([C@@H]2O)[NH3+])[NH3+])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])O)[NH3+]</smiles> <smiles>O[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](C[C@H]([C@@H]2O)[NH3+])[NH3+])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])O)[NH3+]</smiles> is 4'-adenylylribostamycin(3+). Its functional parent is ribostamycin(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CSCCC/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of any (E)-1-(glycyl-L-cystein-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3.


The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O</smiles> <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O</smiles> is A diterpenoid having an aconitane skeleton bearing multiple substituents. It is also related to or classified as diterpenoid  . It is also related to or classified as carboxylic ester  . It is also related to or classified as dicarboxylic acid diamide .


The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O</smiles> is a prostaglandins I. It derives from a prostaglandin I2. It is a conjugate acid of a 15-dehydro-prostaglandin I2(1-).


The molecule <smiles>CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is octanoyl-CoA . Its functional parent is (S)-3-hydroxyoctanoic acid . It is a conjugate acid of (S)-3-hydroxyoctanoyl-CoA(4-) . It is also related to or classified as (S)-3-hydroxyacyl-CoA  . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-dimyristoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a dimyristoyl phosphatidic acid.


The molecule <smiles>CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O</smiles> is a 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth. It has a role as an anabolic agent. It is a tertiary alcohol and a 17beta-hydroxy steroid.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]</smiles> is an androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. It has the role of androgen . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C19-steroid , androstanoid .


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


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate.


The molecule <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(OC)=C2O</smiles> <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(OC)=C2O</smiles> is A trimethoxyflavone that is scutellarein in which the hydroxy groups at positions 4', 6, and 7 are replaced by methoxy groups. It has the role of autophagy inducer . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of antilipemic drug . It has the role of immunomodulator . It has the role of neuroprotective agent . It has the role of apoptosis inhibitor . It has the role of plant metabolite . Its functional parent is scutellarein . It is also related to or classified as trimethoxyflavone , monohydroxyflavone .


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]3[C@H]2OP(=O)(O3)O)O)O)O)N)O)O)O</smiles> is a myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position. It has a role as an epitope. It is a monosaccharide derivative, a myo-inositol cyclic phosphate and a D-glucosaminide. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion.


The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C(N=C(N)C=C1)=O</smiles> <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C(N=C(N)C=C1)=O</smiles> is 4'-cytidylylkanamycin A(3+). Its functional parent is kanamycin A(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(C)([C@H](C(=O)O)N1C=CN=C1CC2=CC=CC=C2)S</smiles> is a monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety. It is a member of imidazoles, a monocarboxylic acid, a thiol and a non-proteinogenic alpha-amino acid. It derives from a D-penicillamine.


The molecule <smiles>OC=1C=C2[C@]3(C([C@@]4([C@]([C@]5([C@@](CC4)(CC[C@](C5)(C(=O)O)C)C)[H])(CC3)C)C)=CCC2=C(C1O)C)C</smiles> <smiles>OC=1C=C2[C@]3(C([C@@]4([C@]([C@]5([C@@](CC4)(CC[C@](C5)(C(=O)O)C)C)[H])(CC3)C)C)=CCC2=C(C1O)C)C</smiles> is A pentacyclic triterpenoid with formula C29H40O4, originally isolated from the root bark of Tripterygium regelii. It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , benzenediols .


The molecule <smiles>C([C@@H](C(=O)O)N)Cl</smiles> is a 3-chloroalanine that has R configutation at the chiral centre. It is a L-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-D-alanine. It is a tautomer of a 3-chloro-L-alanine zwitterion.


The molecule <smiles>[H]OS([O-])(=O)=O</smiles> <smiles>[H]OS([O-])(=O)=O</smiles> is hydrogensulfate. It is a conjugate acid of sulfate . It is also related to or classified as sulfur oxoanion .


The molecule <smiles>[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-D-manno-heptose 1,7-bisphosphate. It is also related to or classified as aldoheptose phosphate , organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)OP(=O)(O)OCCN)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a branched pentasaccharide phosphate made up from a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester.


The molecule <smiles>C1=C(C=C(C(=C1O)O)SC[C@H](C(=O)O)N)CCN</smiles> <smiles>C1=C(C=C(C(=C1O)O)SC[C@H](C(=O)O)N)CCN</smiles> is (2S)-2-amino-3-[[5-(2-aminoethyl)-2,3-dihydroxyphenyl]thio]propanoic acid. It is also related to or classified as phenols  . It is also related to or classified as L-cysteine derivative .


The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C</smiles> is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a C-nitro compound, a dihydropyridine, an ethyl ester, a diester, a member of dicarboxylic acids and O-substituted derivatives and a methyl ester.


The molecule <smiles>O=[Ti]=O</smiles> is a titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. It has a role as a food colouring.


The molecule <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(O)=C2O</smiles> <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(O)=C2O</smiles> is A dimethoxyflavone that is scutellarein in which the hydroxy groups at positions 4' and 7 are replaced by methoxy groups. It is an effective anti-HCV agent. It has the role of antiviral agent . It has the role of radical scavenger . It has the role of plant metabolite . Its functional parent is scutellarein . It is also related to or classified as dimethoxyflavone , dihydroxyflavone .


The molecule <smiles>CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C</smiles> is a monocarboxylic acid amide that is used (as its tosylate monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It is a monocarboxylic acid amide, a chloropyridine, a thiazolopyridine and a tertiary amino compound. It is a conjugate base of an edoxaban(1+).


The molecule <smiles>CCCC1=CNC2=C1C=C(C=C2)CS(O)(=O)=O</smiles> <smiles>CCCC1=CNC2=C1C=C(C=C2)CS(O)(=O)=O</smiles> is A member of the class of indoles that is 1H-indole which is substituted by a propyl group at position 3 and by a sulfomethyl group at position 5.  It is also related to or classified as organosulfonic acid  . It is also related to or classified as indoles .


The molecule <smiles>C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid. It has a role as a human metabolite. It derives from a L-glutamic acid. It is a conjugate acid of a gamma-Glu-Glu(2-).


The molecule <smiles>C1=CN2C3=C(C(=O)NC2=N1)NC=N3</smiles> is a nucleobase analogue obtained by addition of an etheno group across positions N2 and 3 of guanine. It is an imidazopurine and a nucleobase analogue. It derives from a guanine.


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)[O-])O</smiles> is an icosanoid anion anion that is the conjugate base of 12(S)-HETrE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HETrE.


The molecule <smiles>CCCCC(=O)C(O)=O</smiles> <smiles>CCCCC(=O)C(O)=O</smiles> is A straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2. It has the role of human blood serum metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of 2-oxohexanoate . It is also related to or classified as 2-oxo monocarboxylic acid  .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , oxo fatty acid .


The molecule <smiles>C1(O)=C(C(=C(C=C1Cl)Cl)Cl)Cl</smiles> <smiles>C1(O)=C(C(=C(C=C1Cl)Cl)Cl)Cl</smiles> is A tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 6. It has the role of xenobiotic metabolite . It is also related to or classified as tetrachlorophenol .


The molecule <smiles>C1(=C(C(=CC=C1)F)F)CO</smiles> <smiles>C1(=C(C(=CC=C1)F)F)CO</smiles> is A member of the class of benzyl alcohols that is benzyl alcohol substituted by fluoro groups at positions 2 and 3 respectively.  It is also related to or classified as organofluorine compound  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OCCCCCN)CO)CO)O)O)O)O</smiles> is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-4 an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.


The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OP(OC[C@H]5O[C@@H](N6C=7N=CN=C(N)C7N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])O)[NH3+])O1)O)O)C[NH3+]</smiles> <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OP(OC[C@H]5O[C@@H](N6C=7N=CN=C(N)C7N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])O)[NH3+])O1)O)O)C[NH3+]</smiles> is 4'-adenylylparomomycin(4+). Its functional parent is paromomycin(5+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C(O)=C(C(=C3)OC)O</smiles> <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C(O)=C(C(=C3)OC)O</smiles> is scutellarein 7-methyl ether. Its functional parent is scutellarein . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>CCCCCCCCCCCCC/C=C/C(=O)[O-]</smiles> is a straight-chain unsaturated fatty acid anion that is the conjugate base of (E)-hexadec-2-enoic acid, obtained by deprotonation of the carboxy group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a straight-chain fatty acid anion. It is a conjugate base of an (E)-hexadec-2-enoic acid.


The molecule <smiles>[C@]12([C@]([C@]3([C@@](CC1)(CC[C@](C3)(C(=O)O)C)C)[H])(CC[C@@]4([C@@]2(CC[C@]56[C@]4(CCO[C@]5(OC([C@@H]6C)=O)[H])[H])[H])C)C)C</smiles> <smiles>[C@]12([C@]([C@]3([C@@](CC1)(CC[C@](C3)(C(=O)O)C)C)[H])(CC[C@@]4([C@@]2(CC[C@]56[C@]4(CCO[C@]5(OC([C@@H]6C)=O)[H])[H])[H])C)C)C</smiles> is A hexacyclic triterpenoid with formula C30H46O5, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as monocarboxylic acid , organic heterohexacyclic compound , hexacyclic triterpenoid .


The molecule <smiles>C(CC[NH2+]CCCC[NH3+])C[NH3+]</smiles> is trication of sym-homospermidine arising from protonation of all three amino groups; major species at pH 7.3. It is a conjugate acid of a sym-homospermidine.


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O</smiles> is an organic cation obtained by protonation of the five amino groups of tobramycin. It is a conjugate acid of tobramycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1=CC(=CC(=C1)O)C(CO)C(=O)O</smiles> is a hydroxy monocarboxylic acid that is propionic acid substituted by a hydroxy group at position 3 and a 3-hydroxyphenyl group at position 2. It is a metabolite of flavonoids and has been identified as one of the major phenolic acids in human urine. It has a role as a human xenobiotic metabolite. It is a hydroxy monocarboxylic acid and a member of phenols. It derives from a propionic acid.


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O</smiles> is A glycopentaosylceramide having alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide portion; reported to be the Forssman hapten of horse spleen. It has the role of mouse metabolite . It is also related to or classified as alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer  .


The molecule <smiles>C1C[C@H](NC1)C(=O)N[C@@H](CO)C(=O)O</smiles> is a dipeptide formed from L-proline and L-serine residues. It has a role as a metabolite. It derives from a L-proline and a L-serine.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA.


The molecule <smiles>O=C(N1[C@H](C[NH2+][C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4</smiles> <smiles>O=C(N1[C@H](C[NH2+][C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4</smiles> is major microspecies at pH 7.3. It is a conjugate acid of Hancockiamide A . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> is (KDO)-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy group.  It is the major species at pH 7.3. It is also related to or classified as a Kdo-lipid IVA(5-)  . It is also related to or classified as lipid IVA oxoanion .


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=CC(=C(C=C23)O)OC)CO)CO)O</smiles> is a lignan that consists of 7,8-dihydronaphthalen-2-ol substituted by a 4-hydroxy-3-methoxyphenyl group at position 8, hydroxymethyl groups at positions 6 and 7 and a methoxy group at position 3 (the 7R,8S stereoisomer). Isolated from Vitex negundo, it exhibits inhibitory activity against lipoxygenase. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols.


The molecule <smiles>OC[C@H](O)C(O)=O</smiles> <smiles>OC[C@H](O)C(O)=O</smiles> is an optically active form of glyceric acid having L-configuration. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  . It is also related to or classified as glyceric acid  .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(C=C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a C21-steroid that is 5beta-pregn-11-ene substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a pregnane.


The molecule <smiles>CC(=O)NCCC1=CC=C(O)C=C1</smiles> <smiles>CC(=O)NCCC1=CC=C(O)C=C1</smiles> is A member of the class of tyramines that is tyramine in which one of the hydrogens of the amino group is replaced by an acetyl group. It has the role of quorum sensing inhibitor . It has the role of animal metabolite . It has the role of marine metabolite . It has the role of Aspergillus metabolite . It has the role of bacterial metabolite . Its functional parent is tyramine . It is also related to or classified as acetamides , tyramines .


The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-]</smiles> is conjugate base of kaempferide arising from selective deprotonation of the 3-hydroxy group. It is a conjugate base of a kaempferide.


The molecule <smiles>[O-]C(=O)CCCCCCCCC([O-])=O</smiles> <smiles>[O-]C(=O)CCCCCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as sebacate .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)[O-]</smiles> is an arenesulfonate oxoanion that is the conjugate base of toluene-4-sulfonic acid. It is a conjugate base of a toluene-4-sulfonic acid.


The molecule <smiles>CC(=O)NCCC1=CNC2=C1C=C(C=C2)O</smiles> is an N-acylserotonin resulting from the formal condensation of the primary amino group of serotonin with the carboxy group of acetic acid. It has a role as a human metabolite, a mouse metabolite, an antioxidant and a tropomyosin-related kinase B receptor agonist. It is a member of acetamides, a member of phenols and a N-acylserotonin.


The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)CCCCCCC(=O)O)/C=C/[C@H](CCCCCO)O)O</smiles> is a prostaglandin E derivative that is prostaglandin E1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has a role as a mammalian metabolite. It is a primary alcohol, a prostaglandins E, a secondary allylic alcohol and a triol. It derives from a prostaglandin E1. It is a conjugate acid of a 20-hydroxyprostaglandin E1(1-).


The molecule <smiles>C(=O)(N)OP(=O)([O-])[O-]</smiles> is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of carbamoyl phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a carbamoyl phosphate.


The molecule <smiles>C1C(SCC(S1)(C(=O)O)O)(C(=O)O)O</smiles> is a member of the class of dithianes that is 1,4-dithiane-2,5-dicarboxylic acid in which the hydrogens at positions 2 and 5 have been replaced by hydroxy groups. Sulfanegen is a prodrug for 3-mercaptopyruvic acid and is an experimental antidote for cyanide poisoning. It has a role as a prodrug and an antidote to cyanide poisoning. It is a monothiohemiketal, a dicarboxylic acid and a member of dithianes.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)C</smiles> is a member of the class of farnesyl phosphates that is the monophosphatr derivative of (2E,6E)-farnesol It has a role as a PPARbeta/delta agonist, a PPARalpha agonist, a rat metabolite and a plant metabolite. It derives from a (2-trans,6-trans)-farnesol. It is a conjugate acid of a (2E,6E)-farnesyl monophosphate(2-).


The molecule <smiles>CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C7CCN(C7=C(C(=C6N5)OC)O)C(=O)C8=CC9=C1CCN(C1=C(C(=C9N8)OC)O)C(=O)C</smiles> is an antibiotic isolated from the culture broth of Streptomyces sp. QM16 with potent cytotoxic activity against the human tumor cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a cyclic ketone, a member of phenols, an aromatic ether, a bridged compound and an organonitrogen heterocyclic compound.


The molecule <smiles>O1CC=2[C@@]3([C@@](CCC2C1=O)(C=4C(C(C3)=O)=C(O)C(=CC4)C(C)C)C)[H]</smiles> <smiles>O1CC=2[C@@]3([C@@](CCC2C1=O)(C=4C(C(C3)=O)=C(O)C(=CC4)C(C)C)C)[H]</smiles> is A tetracyclic diterpenoid with formula C20H22O4, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite .  It is also related to or classified as phenols  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone , organic heterotetracyclic compound , aromatic ketone .


The molecule <smiles>C1=2C(OC(C3=CC=C(O)C(=C3)O)=CC1=O)=C(C([O-])=CC2)O</smiles> <smiles>C1=2C(OC(C3=CC=C(O)C(=C3)O)=CC1=O)=C(C([O-])=CC2)O</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>O=C1C([C@]2([C@](CC1)(C=3C(CC2)=C(O)C(=CC3)C(C)C)C)[H])(C)C</smiles> <smiles>O=C1C([C@]2([C@](CC1)(C=3C(CC2)=C(O)C(=CC3)C(C)C)C)[H])(C)C</smiles> is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3 and 14 respectively by oxo and hydroxy groups. It is found in Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , carbotricyclic compound , tricyclic diterpenoid .


The molecule <smiles>C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has a role as a Brassica napus metabolite. It is a beta-D-glucoside and a monohydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid.


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl</smiles> is a phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is a N-alkylpiperazine, an organochlorine compound and a member of phenothiazines.


The molecule <smiles>OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is the dianion obtained by removal of a proton from both carboxyic acid groups of 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)CO)O)O</smiles> is a galactosamine oligosaccharide consisting of three (1->6)-linked N-acetyl-beta-D-galactosamine units with two beta-D-glucuronosyl residues attached at the 3- and 3'-positions. It is an amino pentasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>NCCc1ccc(O)cc1</smiles> <smiles>NCCc1ccc(O)cc1</smiles> is A primary amino compound obtained by formal decarboxylation of the amino acid tyrosine. It has the role of neurotransmitter . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as monoamine molecular messenger , tyramines , primary amino compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid.


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).


The molecule <smiles>CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F</smiles> <smiles>CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F</smiles> is 3-[2-(4-fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound , maleimides .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)C(=O)C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)/C)/C)C</smiles> is a class I yanuthone that is yanuthone E in which the secondary hydroxy group has been oxidised to the corresponding ketone. It is the only one of the sixteen yanuthones described up to 2015 to display strong antimicrobial activity. It has a role as an Aspergillus metabolite and an antifungal agent. It is a class I yanuthone, a dicarboxylic acid monoester and a tertiary alcohol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.


The molecule <smiles>COC1=CC=C(C=C1)CC(=O)O</smiles> is a monocarboxylic acid that is phenylacetic acid carrying a 4-methoxy substituent. It is used as an intermediate for pharmaceuticals and other organic synthesis. It has been found to inhibit the germination of cress and lettuce seeds. It has a role as a plant metabolite, a plant growth retardant and an Aspergillus metabolite. It is a monocarboxylic acid and a monomethoxybenzene.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O</smiles> is A polyprenyl phospho oligosaccharide where N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>Oc1ccc(cc1)N=C1C=CC(=O)C=C1</smiles> <smiles>Oc1ccc(cc1)N=C1C=CC(=O)C=C1</smiles> is A quinone imine obtained by formal condensation of one of the keto groups of benzoquinone with the amino group of 4-hydroxyaniline. It has the role of dye . It is also related to or classified as quinone imine .


The molecule <smiles>C(CCCCO)CCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)[O-]</smiles> is a 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid. It is an enantiomer of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate.


The molecule <smiles>[Cl-].[Cl-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12</smiles> <smiles>[Cl-].[Cl-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12</smiles> is an organic chloride salt that is the dichloride salt of dequalinium. It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of mitochondrial NADH:ubiquinone reductase inhibitor . It has the role of antiseptic drug . It is also related to or classified as organic chloride salt .


The molecule <smiles>CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxypalmitic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is palmitoyl-CoA . Its functional parent is (S)-3-hydroxypalmitic acid . It is a conjugate acid of (S)-3-hydroxypalmitoyl-CoA(4-) . It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .


The molecule <smiles>CC1=CC(=CC=C1)C[C@@H](C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CSC=N4)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>CN(C)CCOC(=O)[C@@H](C1=CC=CC=C1)C2(CCCC2)O.Cl</smiles> is the hydrochloride salt of (S)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (S)-cyclopentolate. It is an enantiomer of a (R)-cyclopentolate hydrochloride.


The molecule <smiles>OC1=CC2=C(C=C1O)[C@H](CNCC2)C1=CC=CC=C1</smiles> <smiles>OC1=CC2=C(C=C1O)[C@H](CNCC2)C1=CC=CC=C1</smiles> is A 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the R-enantiomer of SKF 38393. It is also related to or classified as 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is a tripeptide composed of L-phenylalanine, L-alanine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-aspartic acid.


The molecule <smiles>CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O</smiles> is a carbobicyclic compound that is prostaglandin I2 in which the endocyclic oxygen is replaced by a methylene group and in which the (1E,3S)-3-hydroxyoct-1-en-1-yl side chain is replaced by a (3R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl group. A synthetic analogue of prostacyclin, it is used as the trometamol salt (generally by intravenous infusion) for the treatment of peripheral vascular disease and pulmonary hypertension. It has a role as a platelet aggregation inhibitor and a vasodilator agent. It is a monocarboxylic acid, a secondary alcohol and a carbobicyclic compound.


The molecule <smiles>C1=CC=C(C(=C1)N)OS(=O)(=O)[O-]</smiles> is a phenylsulfate oxoanion that is the conjugate base of 2-aminophenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-aminophenyl hydrogen sulfate.


The molecule <smiles>C(=C(/C(=O)O)\\O)(\\C(=O)O)/O</smiles> is a 2-hydroxydicarboxylic acid consisting of fumaric acid having two hydroxy groups at the 2- and 3-positions. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It derives from a fumaric acid. It is a conjugate acid of a dihydroxyfumarate(2-).


The molecule <smiles>CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is the N-acetyl derivative of D-glucosaminic acid. Its functional parent is D-gluconic acid . It is a conjugate acid of N-acetyl-D-glucosaminate . It is also related to or classified as gluconic acid derivative .


The molecule <smiles>C[C@@H]1[C@H]2C(=O)N[C@H](C3=N[C@@H](CO3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C</smiles> is a homodetic cyclic peptide that consists of L-threonine and L-valine and L-serine as the amino acid residues cyclised via amide bonds. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.


The molecule <smiles>[C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C=C(C=C3)C(C)C)C)[H]</smiles> <smiles>[C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C=C(C=C3)C(C)C)C)[H]</smiles> is an abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as abietane diterpenoid , carbotricyclic compound , alpha,beta-unsaturated monocarboxylic acid , tricyclic diterpenoid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as myristoyl. It is a triacyl-sn-glycerol and a tetradecanoate ester. It derives from an oleic acid.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)O[C@@H]3C[C@@](O[C@@H]([C@@H]3O)[C@@H](CO)O)(C(=O)O)O)[C@@H](CO)O)O)O</smiles> is a trisaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has a role as an epitope.


The molecule <smiles>CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65</smiles> is a member of the class of maleimides that is maleimide which is substituted at position 3 by an indol-3-yl group and at position 4 by a quinazolin-4-yl group, which in turn is substituted at position 2 by a 4-methylpiperazin-1-yl group. It is a potent and selective inhibitor of protein kinase C and has been investigated as an immunosuppresant in renal transplant patients. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an immunosuppressive agent and an anticoronaviral agent. It is a N-alkylpiperazine, a N-arylpiperazine, a member of indoles, a member of quinazolines and a member of maleimides.


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC(=O)C(=O)OCC=C</smiles> is a diester obtained by the formal condensation of both the carboxy group of oxalic acid with the hydroxy groups of allyl alcohol and stearyl alcohol respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an allyl alcohol, an oxalic acid and an octadecan-1-ol.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1OC=3C(=CC=CC3)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1OC=3C(=CC=CC3)CO)CO</smiles> is an aryl beta-D-glucoside that is salicin in which the hydrogen of the 2-hydroxy group is replaced by a benzoyl group. It is found in the leaves and bark of willows and poplars. It has the role of plant metabolite . Its functional parent is salicin .   It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as benzyl alcohols , aryl beta-D-glucoside , benzoate ester , monosaccharide derivative .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA(4-).


The molecule <smiles>O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(O)=C(C=C3)C(C)C)C)[H])(CO)C</smiles> <smiles>O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(O)=C(C=C3)C(C)C)C)[H])(CO)C</smiles> is an abietane diterpenoid with formula C20H28O3, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , tricyclic diterpenoid .


The molecule <smiles>COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[123I]</smiles> is an azabicycloalkane that is ecgonine methyl ester in which the N-methyl group is replaced by 3-fluoropropyl and the 3beta-hydroxy group is replaced by 4-((123)I)iodophenyl. Used for the imaging of dopamine transporters in the brain of adult patients with potential Parkinsonian Syndromes. It has a role as a radioactive imaging agent and a radiopharmaceutical. It is an azabicycloalkane, an organofluorine compound and a methyl ester. It derives from an ecgonine.


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)C)O)O)/C</smiles> is a member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. It has a role as a bacterial metabolite. It is an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and a member of rifamycins. It is a conjugate acid of a 27-O-demethylrifamycin SV(1-).


The molecule <smiles>COC1=C(C=CC(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(OC)C=CC=C2F)=C1)C(O)=O</smiles> <smiles>COC1=C(C=CC(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(OC)C=CC=C2F)=C1)C(O)=O</smiles> is an organic heterotricyclic compound that is 5H-pyrimido[5,4-d][2]benzazepine substituted by (4-carboxy-3-methoxyphenyl)amino, 2-fluoro-6-methoxyphenyl, and chloro groups at positions 2, 7 and 9, respectively. It is an aurora A kinase inhibitor (IC50 = ~1 nM). It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of Aurora kinase inhibitor .    It is also related to or classified as organochlorine compound  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monomethoxybenzene , methoxybenzoic acid , organic heterotricyclic compound , secondary amino compound .


The molecule <smiles>[H]OC([O])=O</smiles> <smiles>[H]OC([O])=O</smiles> is hydroxidodioxidocarbon(.). It is a conjugate acid of trioxidocarbonate(.1-) . It is also related to or classified as carbon oxoacid .


The molecule <smiles>[O-]I</smiles> is a monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is an iodine oxide, an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypoiodous acid.