The molecule <smiles>C1([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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>C1([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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is also related to or classified as oligosaccharide phosphate , glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>N([C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC(=CC3)O)C([C@@H](N)CO)=O</smiles> <smiles>N([C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC(=CC3)O)C([C@@H](N)CO)=O</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-seryl-L-tyrosine with the amino group of 2-naphthylamine. It has the role of chromogenic compound . It is also related to or classified as dipeptide  . It is also related to or classified as N-(2-naphthyl)carboxamide  .


The molecule <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCCC)O)CCCCCCC([O-])=O</smiles> <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCCC)O)CCCCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin G1(1-) . It is also related to or classified as prostaglandin carboxylic acid anion , oxylipin anion .


The molecule <smiles>C([C@@H](CC)O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=O</smiles> <smiles>C([C@@H](CC)O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=O</smiles> is A 18-HETE(1-) that is the conjugate base of 18(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as 18-HETE(1-)  .


The molecule <smiles>C(=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\CC)OO)\CCCC([O-])=O</smiles> <smiles>C(=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\CC)OO)\CCCC([O-])=O</smiles> is A 12-HPEPE anion that is the conjugate base of 12(S)-HpEPE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoate . It is also related to or classified as 12-HPEPE(1-)  . It is also related to or classified as hydroperoxyicosapentaenoate .


The molecule <smiles>O(C[C@@H](C(CO)=O)O)P([O-])(=O)[O-]</smiles> <smiles>O(C[C@@H](C(CO)=O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-erythrulose 4-phosphate. Major structure at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)CCCCCCC([O-])=O</smiles> <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)CCCCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as prostaglandin carboxylic acid anion , oxylipin anion .


The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)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)CO)O[C@@H]5C(O[C@@H]([C@H]([C@@H]5O)O)CO)O)O)O</smiles> <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)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)CO)O[C@@H]5C(O[C@@H]([C@H]([C@@H]5O)O)CO)O)O)O</smiles> is an oligosaccharide phosphate consisting of four alpha(1->3)-linked D-mannose residues, with the residue at the non-reducing end carrying a phosphate group at position 6, and with that at the reducing end being alpha(1->2)-linked to a further D-mannose residue; prepared from the phosphomannan fraction of Hansenula holstii. It has the role of epitope . It is also related to or classified as oligosaccharide phosphate .


The molecule <smiles>[C@H](CCCC([O-])=O)(/C=C/C=C\C[C@H](/C=C/C=C\CCCCC)O)O</smiles> <smiles>[C@H](CCCC([O-])=O)(/C=C/C=C\C[C@H](/C=C/C=C\CCCCC)O)O</smiles> is an icosanoid anion that is the conjugate base of 5(S),11(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as dihydroxyicosatetraenoate  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>C1([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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>C1([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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is also related to or classified as oligosaccharide phosphate , glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>C1=CC2=C(C=C1)[N+](=C(C(C2(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)=O)C)[O-]</smiles> <smiles>C1=CC2=C(C=C1)[N+](=C(C(C2(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)=O)C)[O-]</smiles> is A member of the class of quinoline N-oxides that is 4-hydroxy-2-methyl-3-oxo-3,4-dihydroquinoline-1-oxide carrying an additional (2E,6E)-farnesyl group at position 4. It has the role of bacterial metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as tertiary alcohol  . It is also related to or classified as quinoline N-oxide , cyclic ketone , olefinic compound .


The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C\C=C/C=C/[C@H](CCCCC)O)O)([O-])=O</smiles> <smiles>C(CCC[C@@H](/C=C/C=C\C\C=C/C=C/[C@H](CCCCC)O)O)([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 5(S),15(S)-DiHETE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is also related to or classified as dihydroxyicosatetraenoate  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O</smiles> <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O</smiles> is sedoheptulose 1-phosphate. Its functional parent is sedoheptulose . It is also related to or classified as ketoheptose phosphate .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(=O)C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(=O)C</smiles> is A cyclic tetrapyrrole anion that is obtained from 3-acetylchlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](CCCCC)O)O)([O-])=O</smiles> <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](CCCCC)O)O)([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 5(S),15(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as dihydroxyicosatetraenoate  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C1([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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>C1([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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is also related to or classified as oligosaccharide phosphate , glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> <smiles>C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 11(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It has the role of algal metabolite .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as HEPE(1-) , icosanoid anion .


The molecule <smiles>C(=O)(CN)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC=CC3</smiles> <smiles>C(=O)(CN)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC=CC3</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-phenylalanine with the amino group of 2-naphthylamine. It has the role of chromogenic compound . It is also related to or classified as dipeptide  . It is also related to or classified as N-(2-naphthyl)carboxamide  .


The molecule <smiles>C(CC/C=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)O)(=O)[O-]</smiles> <smiles>C(CC/C=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)O)(=O)[O-]</smiles> is A hydroxy polyunsaturated fatty acid anion that is the conjugate base of 17(R)-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxydocosahexaenoate , hydroxy fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C(\CC)=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCCCC(=O)[O-])O</smiles> <smiles>C(\CC)=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCCCC(=O)[O-])O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (13R)-hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an intermediate in 13-series resolvins biosynthesis from DPA (omega-3). It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate . It is also related to or classified as hydroxydocosapentaenoate .


The molecule <smiles>C=1C=CC=C(C1)C[C@@H](C(N2[C@H](C(=O)N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)C(C)C)=O)C)=O)CC(C)C)=O)CCC2)=O)NC([C@H](CC3=CNC=4C=CC=CC34)NC([C@H](C(O)C)NC([C@@H](NC([C@H](CC5=CNC=6C=CC=CC56)NC([C@@H](NC([C@@H](N)C(C)C)=O)CO)=O)=O)CCCCN)=O)=O)=O</smiles> <smiles>C=1C=CC=C(C1)C[C@@H](C(N2[C@H](C(=O)N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)C(C)C)=O)C)=O)CC(C)C)=O)CCC2)=O)NC([C@H](CC3=CNC=4C=CC=CC34)NC([C@H](C(O)C)NC([C@@H](NC([C@H](CC5=CNC=6C=CC=CC56)NC([C@@H](NC([C@@H](N)C(C)C)=O)CO)=O)=O)CCCCN)=O)=O)=O</smiles> is A twelve-membered polypeptide comprising the sequence Val-Ser-Trp-Lys-Thr-Trp-Phe-Pro-Asn-Leu-Ala-Val. It is also related to or classified as polypeptide  .


The molecule <smiles>C1([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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COP(=O)(O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>C1([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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COP(=O)(O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is also related to or classified as oligosaccharide phosphate , glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CC(C)C)=O)CCCCN)=O)CC=2C=CC=CC2)=O)CC3=CNC4=C3C=CC=C4)CC(=O)O)=O)CCCNC(=N)N)=O)CC5=CNC6=C5C=CC=C6)=O)C(C)C)([C@H](CCC(=O)N)NC(=O)[C@H]7N(CCC7)C([C@@H](N)C(CC)C)=O)=O</smiles> <smiles>C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CC(C)C)=O)CCCCN)=O)CC=2C=CC=CC2)=O)CC3=CNC4=C3C=CC=C4)CC(=O)O)=O)CCCNC(=N)N)=O)CC5=CNC6=C5C=CC=C6)=O)C(C)C)([C@H](CCC(=O)N)NC(=O)[C@H]7N(CCC7)C([C@@H](N)C(CC)C)=O)=O</smiles> is A twelve-membered polypeptide comprising the sequence Ile-Pro-Gln-Val-Trp-Arg-Asp-Trp-Phe-Lys-Leu-Pro. It is also related to or classified as polypeptide  .


The molecule <smiles>C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P(O)(=O)O)(Cl)Cl)(=O)O)(=O)O)NCCSC)SCCC(F)(F)F</smiles> <smiles>C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P(O)(=O)O)(Cl)Cl)(=O)O)(=O)O)NCCSC)SCCC(F)(F)F</smiles> is A nucleoside triphosphate analogue that is 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine carrying additional 2-(methylsulfanyl)ethyl and (3,3,3-trifluoropropyl)sulfanyl substituents at positions N6 and C2 respectively. Used (in the form of its tetrasodium salt) as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has the role of platelet aggregation inhibitor . It has the role of P2Y12 receptor antagonist . It is a conjugate acid of cangrelor(4-) .  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 aryl sulfide , adenosine 5'-phosphate , nucleoside triphosphate analogue , secondary amino compound .


The molecule <smiles>C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F</smiles> <smiles>C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of cangrelor. It is also related to or classified as organophosphate oxoanion , organophosphonate oxoanion .


The molecule <smiles>C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F.[Na+].[Na+].[Na+].[Na+]</smiles> <smiles>C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F.[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of cangrelor. Used as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has the role of platelet aggregation inhibitor . It has the role of P2Y12 receptor antagonist . It is also related to or classified as organic sodium salt .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC[C@H](N)C(O)=O)NC(C)=O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC[C@H](N)C(O)=O)NC(C)=O)O)O)CO</smiles> is an O-glycosyl-L-serine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is also related to or classified as O-glycosyl-L-serine  . It is also related to or classified as monosaccharide derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> is A cyclic tetrapyrrole anion that is that carbide ion obtained from geranylgeranyl bacteriochlorophyllide a via removal of the acidic proton at position 21. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is bacteriochlorophyllide a(2-) . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F</smiles> <smiles>C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F</smiles> is A member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has the role of antineoplastic agent . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as organoiodine compound  . It is also related to or classified as difluorobenzene  . It is also related to or classified as piperidines , aromatic amine , N-acylazetidine , secondary amino compound .


The molecule <smiles>C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C(\C(O)=O)=C/C(O)=O</smiles> <smiles>C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C(\C(O)=O)=C/C(O)=O</smiles> is A fumarate salt prepared from cobimetinib by reaction of one molecule of fumaric acid for every two molecules of cobimetinib. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has the role of antineoplastic agent . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as organoammonium salt , fumarate salt .


The molecule <smiles>C12=C(C(=CC=C1N(C(=N2)NC=3C(=CC(=CC3)F)F)C)OC=4C=CN=C(C4)NC(C)=O)C</smiles> <smiles>C12=C(C(=CC=C1N(C(=N2)NC=3C(=CC(=CC3)F)F)C)OC=4C=CN=C(C4)NC(C)=O)C</smiles> is A memger of the class of benzimidazoles that is benzimidazole that is substituted by methyl groups at positions 1 and 4, by a 2,4-difluoroanilino group at position 2, and by a (2-acetamidopyridin-4-yl)oxy group at position 5. It is a type II JAK2 inhibitor with antineoplastic activity. It has the role of antineoplastic agent . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor .      It is also related to or classified as difluorobenzene  . It is also related to or classified as acetamides , benzimidazoles , pyridines , aromatic amine , aromatic ether , secondary amino compound .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\C)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\C)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is obtained from bacteriochlorophyllide g via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C1(=C(N=CC(=N1)N(CCCCOCC(NS(C)(=O)=O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3</smiles> <smiles>C1(=C(N=CC(=N1)N(CCCCOCC(NS(C)(=O)=O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is A member of the class of pyrazines that is N-(methanesulfonyl)-2-{4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetamide carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. An orphan drug used for the treatment of pulmonary arterial hypertension. It is a prodrug for ACT-333679 (the free carboxylic acid). It has the role of vasodilator agent . It has the role of prodrug . It has the role of platelet aggregation inhibitor . It has the role of orphan drug . It has the role of prostacyclin receptor agonist . Its functional parent is ACT-333679 . It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid amide  .    It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as aromatic amine , pyrazines , tertiary amino compound .


The molecule <smiles>C1(=C(N=CC(=N1)N(CCCCOCC(O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3</smiles> <smiles>C1(=C(N=CC(=N1)N(CCCCOCC(O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is A member of the class of pyrazines that is {4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetic acid carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. The active metabolite of selexipag, an orphan drug used for the treatment of pulmonary arterial hypertension. It has the role of vasodilator agent . It has the role of drug metabolite . It has the role of platelet aggregation inhibitor . It has the role of orphan drug . It has the role of prostacyclin receptor agonist .  It is also related to or classified as ether  .  It is also related to or classified as sulfonamide  . It is also related to or classified as monocarboxylic acid , aromatic amine , pyrazines , tertiary amino compound .


The molecule <smiles>C=1(S(N(CC=2C=CC(=CC2)C3=CC=CC(=C3)S(C)(=O)=O)CCC=4C=C(C=CC4)Br)(=O)=O)C(=CC(=CC1C)C)C</smiles> <smiles>C=1(S(N(CC=2C=CC(=CC2)C3=CC=CC(=C3)S(C)(=O)=O)CCC=4C=C(C=CC4)Br)(=O)=O)C(=CC(=CC1C)C)C</smiles> is A sulfonamide resulting from the formal condensation of the sulfonic acid group of mesitylene-2-sulphonic acid with the amino group of 2-(m-bromophenyl)ethylamine in which the nitrogen is substituted by a 4-[m-(methylsulfonyl)phenyl]benzyl group. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of liver X receptor inverse agonist . It is also related to or classified as sulfonamide  . It is also related to or classified as sulfone  . It is also related to or classified as bromobenzenes .


The molecule <smiles>[C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O.O</smiles> <smiles>[C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O.O</smiles> is A hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has the role of antipsoriatic . It is also related to or classified as hydrate .


The molecule <smiles>O1[C@H](CN(C[C@H]1C)C2=NC=C(C=C2)NC(C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F)=O)C.P(=O)(O)(O)O.P(=O)(O)(O)O</smiles> <smiles>O1[C@H](CN(C[C@H]1C)C2=NC=C(C=C2)NC(C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F)=O)C.P(=O)(O)(O)O.P(=O)(O)(O)O</smiles> is A phosphate salt obtained by reaction sonidegib with two equivalent of phosphoric acid. Used for treatment of locally advanced basal cell carcinoma. It has the role of Hedgehog signaling pathway inhibitor . It has the role of antineoplastic agent . It has the role of SMO receptor antagonist . It is also related to or classified as phosphate salt .


The molecule <smiles>C=1C=CC(=CC1)C[C@@H](C(N2[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=3N=CNC3)=O)CCSC)=O)CO)CCC2)=O)NC([C@H](CC4=CNC5=C4C=CC=C5)NC([C@@H](NC([C@H](CC6=CNC=N6)NC([C@H](CC7=CC=CC=C7)NC(=O)[C@H]8N(C([C@@H](NC([C@H](CC9=CC=C(C=C9)O)N)=O)CO)=O)CCC8)=O)=O)CCCCN)=O)=O</smiles> <smiles>C=1C=CC(=CC1)C[C@@H](C(N2[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=3N=CNC3)=O)CCSC)=O)CO)CCC2)=O)NC([C@H](CC4=CNC5=C4C=CC=C5)NC([C@@H](NC([C@H](CC6=CNC=N6)NC([C@H](CC7=CC=CC=C7)NC(=O)[C@H]8N(C([C@@H](NC([C@H](CC9=CC=C(C=C9)O)N)=O)CO)=O)CCC8)=O)=O)CCCCN)=O)=O</smiles> is A twelve-membered polypeptide comprising the sequence Tyr-Ser-Pro-Phe-His-Lys-Trp-Phe-Pro-Ser-Met-His. It is also related to or classified as polypeptide  .


The molecule <smiles>C1=C(C=C(C=C1)C(F)(F)F)N2CCN(CC2)CCN3C4=C(NC3=O)C=CC=C4</smiles> <smiles>C1=C(C=C(C=C1)C(F)(F)F)N2CCN(CC2)CCN3C4=C(NC3=O)C=CC=C4</smiles> is an N-alkylpiperazine that is 1-[2-(1,3-dihydro-2-oxobenzimidazol-1-yl)ethyl]piperazine in which the remaining amino proton is replaced by a 3-(trifluoromethyl)phenyl group. A multifunctional serotonin agonist and antagonist which is used for the treatment of pre-menopausal women with hypoactive sexual desire disorder. It has the role of antidepressant . It has the role of serotonergic agonist . It has the role of serotonergic antagonist .  It is also related to or classified as organofluorine compound  . It is also related to or classified as benzimidazoles , N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>O1[C@H](CN(C[C@H]1C)C2=NC=C(C=C2)NC(C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F)=O)C</smiles> <smiles>O1[C@H](CN(C[C@H]1C)C2=NC=C(C=C2)NC(C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F)=O)C</smiles> is A member of the classo of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid with the amino group of 6-(2,6-dimethylmorpholin-4-yl)pyridin-3-amine. Used (as its phosphate salt) for treatment of locally advanced basal cell carcinoma. It has the role of Hedgehog signaling pathway inhibitor . It has the role of antineoplastic agent . It has the role of SMO receptor antagonist .    It is also related to or classified as organofluorine compound  . It is also related to or classified as benzamides , biphenyls , aromatic ether , aminopyridine , morpholines , tertiary amino compound .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]([C@H](N)C(O)=O)C)NC(C)=O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]([C@H](N)C(O)=O)C)NC(C)=O)O)O)CO</smiles> is an O-glycosyl-L-threonine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is also related to or classified as O-glycosyl-L-threonine , monosaccharide derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3[NH2+]CCCC3)=O)NC4=CC=C(C=C4F)I)F)F</smiles> <smiles>C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3[NH2+]CCCC3)=O)NC4=CC=C(C=C4F)I)F)F</smiles> is an organic cation obtained by protonation of the secondary amino group of cobimetinib. It is a conjugate acid of cobimetinib . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)=O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)=O</smiles> is A polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-oxo-DoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxodocosahexaenoate , oxo fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>[Cl-].[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1</smiles> <smiles>[Cl-].[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1</smiles> is selegiline hydrochloride. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of antiparkinson drug . It has the role of dopaminergic agent .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as hydrochloride .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]([C@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]([C@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is A member of the class of validamycins that is validamycin A in which the pro-R hydrogen at the unsubstituted position of the cycloxexane ring has been replaced by a hydroxy group. It is also related to or classified as secondary amino compound , validamycins , antibiotic fungicide , polyol .


The molecule <smiles>C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=[NH2+]</smiles> <smiles>C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=[NH2+]</smiles> is A carboxamidinium ion obtained by protonation of the amidine function of tipiracil. It is a conjugate acid of tipiracil . It is also related to or classified as carboxamidinium ion .


The molecule <smiles>N1(C(N(C(C2(N(C(N=C12)=O)C)O)=O)C)=O)C</smiles> <smiles>N1(C(N(C(C2(N(C(N=C12)=O)C)O)=O)C)=O)C</smiles> is A member of the class of oxopurines that is 5-hydroxyisouric acid carrying three additional methyl substituents at positions 1, 3 and 7. It has the role of bacterial xenobiotic metabolite . Its functional parent is 5-hydroxyisouric acid . It is also related to or classified as oxopurine .


The molecule <smiles>C1=CC2=C(C=C1)N(C3(C(C2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O3)C)O</smiles> <smiles>C1=CC2=C(C=C1)N(C3(C(C2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O3)C)O</smiles> is an epoxide resulting from the oxidation of the double bond at the 2-3 position of aurachin C. Its functional parent is aurachin C .   It is also related to or classified as epoxide  . It is also related to or classified as hydroxylamines , organic heterotricyclic compound , aromatic ketone .


The molecule <smiles>C1(=C(C(=CC=C1O)Cl)Cl)O</smiles> <smiles>C1(=C(C(=CC=C1O)Cl)Cl)O</smiles> is A dichlorocatechol that is catechol in which the hydrogens at positions 3 and 4 are replaced by chlorines. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as dichlorocatechol .


The molecule <smiles>C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N.Cl</smiles> <smiles>C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N.Cl</smiles> is A hydrochloride obtained by combining tipiracil with one equivalent of hydrochloric acid. Used in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has the role of antineoplastic agent . It has the role of EC 2.4.2.4 (thymidine phosphorylase) inhibitor . It is also related to or classified as iminium salt , hydrochloride .


The molecule <smiles>C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7.Cl.O.O.O</smiles> <smiles>C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7.Cl.O.O.O</smiles> is A hydrate that is the trihydrate form of irinotecan hydrochloride. Onivyde is used in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as hydrate .


The molecule <smiles>C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N</smiles> <smiles>C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N</smiles> is A member of the class of pyrimidones that is uracil substituted by chloro and (2-iminopyrrolidin-1-yl)methyl groups at positions 5 and 6 respectively. Used (as the hydrochloride salt) in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has the role of antineoplastic agent . It has the role of EC 2.4.2.4 (thymidine phosphorylase) inhibitor . Its functional parent is uracil . It is also related to or classified as carboxamidine  . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrrolidines , pyrimidone .


The molecule <smiles>C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC=C(O)C(=C4)OC</smiles> <smiles>C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC=C(O)C(=C4)OC</smiles> is A butan-4-olide that is dihydrofuran-2(3H)-one which is substituted by a vanillyl group at position 3 and by a 3,4-methylenedioxybenzyl group at position 4 (the R,R stereoisomer). It has the role of plant metabolite .  It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as butan-4-olide , aromatic ether , benzodioxoles .


The molecule <smiles>N1C(=CC(=C1C(=O)O)C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=C(C=C5)O</smiles> <smiles>N1C(=CC(=C1C(=O)O)C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=C(C=C5)O</smiles> is A pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 1H-indol-3-yl group at at position 5 by a 5-hydroxy-1H-indol-3-yl group. It is a conjugate acid of protoviolaceinate . It is also related to or classified as pyrrolecarboxylic acid , hydroxyindoles , monocarboxylic acid .


The molecule <smiles>C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC(=C(C(=C4)O)OC)OC</smiles> <smiles>C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC(=C(C(=C4)O)OC)OC</smiles> is A butan-4-olide that is (-)-bursehernin bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups). It has the role of plant metabolite . Its functional parent is (-)-bursehernin .  It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as butan-4-olide , benzodioxoles , dimethoxybenzene .


The molecule <smiles>C12=C(C(N3[C@H](C=4N1C(C5=C(N4)C=CC=C5)=O)C[C@]6([C@@]3(NC=7C=CC=CC67)[H])O)=O)C=CC=C2</smiles> <smiles>C12=C(C(N3[C@H](C=4N1C(C5=C(N4)C=CC=C5)=O)C[C@]6([C@@]3(NC=7C=CC=CC67)[H])O)=O)C=CC=C2</smiles> is A member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moeity, and in which the hydrogen at the 3-position of the indole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist. It has the role of cholecystokinin antagonist . It has the role of Aspergillus metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as aminal  . It is also related to or classified as organic heteroheptacyclic compound , asperlicins .


The molecule <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)[O-])C=4C=5C(NC4)=CC=C(O)C5)=CC=CC2</smiles> <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)[O-])C=4C=5C(NC4)=CC=C(O)C5)=CC=CC2</smiles> is A monocarboxylic acid anion that is the conjugate base of violaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC2=C(C=C1)[N+](=C(C(C2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)[O-]</smiles> <smiles>C1=CC2=C(C=C1)[N+](=C(C(C2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)[O-]</smiles> is A member of the class of quinoline N-oxides that is 3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one carrying an additional (2E,6E)-farnesyl group at position 3. It has the role of bacterial metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as tertiary alcohol  . It is also related to or classified as quinolone , quinoline N-oxide , olefinic compound .


The molecule <smiles>C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC=5C=6C=CC=CC6NC5)=O)=O</smiles> <smiles>C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC=5C=6C=CC=CC6NC5)=O)=O</smiles> is A member of the class of asperlicins in which the core 6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione skeleton is substituted at the 7 pro-S position by an indol-3-ylmethyl group. It is a cholecystokinin antagonist. It has the role of cholecystokinin antagonist . It has the role of Aspergillus metabolite . It is also related to or classified as indoles , organic heterotetracyclic compound , asperlicins .


The molecule <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)O)C=4C=5C(NC4)=CC=C(O)C5)=CC=CC2</smiles> <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)O)C=4C=5C(NC4)=CC=C(O)C5)=CC=CC2</smiles> is A pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by a 5-hydroxyindol-3-yl group. It has the role of bacterial metabolite . It is a conjugate acid of violaceinate . It is also related to or classified as pyrrolecarboxylic acid , hydroxyindoles , monocarboxylic acid .


The molecule <smiles>C1=CC2=C(C=C1)N(C(=C(C2=O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)O</smiles> <smiles>C1=CC2=C(C=C1)N(C(=C(C2=O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)O</smiles> is A C-type aurachin that is quinolin-4-one which is substituted by a hydroxy group at positions 1, a methyl group at position 2, and a triprenyl group at position 3. It has the role of antibacterial agent . It has the role of bacterial metabolite . It has the role of EC 1.8.5.4 (sulfide:quinone reductase) inhibitor . It is also related to or classified as quinolone , hydroxylamines , organic heterobicyclic compound , C-type aurachin .


The molecule <smiles>N1C(=CC(=C1C(=O)[O-])C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5</smiles> <smiles>N1C(=CC(=C1C(=O)[O-])C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5</smiles> is A monocarboxylic acid anion that is the conjugate base of protodeoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(CCN1CCCCC1)(NC2=CC/3=C(NC(\C3=C/C4=CNC5=C4C=C(C=C5)OC)=O)C=C2)=O</smiles> <smiles>C(CCN1CCCCC1)(NC2=CC/3=C(NC(\C3=C/C4=CNC5=C4C=C(C=C5)OC)=O)C=C2)=O</smiles> is an oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and in which the hydrogens at position 3 have been replaced by a (5-methoxy-1H-indol-3-yl)methylene group (Z configuration). It is an inhibitor of extracellular signal-regulated kinase (ERK) dimerisation. It has the role of antineoplastic agent . It has the role of ERK dimerisation inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as enamide  . It is also related to or classified as piperidines , oxindoles .


The molecule <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.O.Cl</smiles> <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.O.Cl</smiles> is A hydrate that is the monohydrate form of rolapitant hydrochloride. Used for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has the role of antiemetic . It has the role of neurokinin-1 receptor antagonist . It is also related to or classified as hydrate .


The molecule <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)[O-])C=4C=5C(NC4)=CC=CC5)=CC=CC2</smiles> <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)[O-])C=4C=5C(NC4)=CC=CC5)=CC=CC2</smiles> is A monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1(=CC=C(C=C1NC(/C=C/C=C/C=C/C2CCCCC2)=O)/C=C/C=C/C=C/C(NC=3C(CCC3O)=O)=O)O</smiles> <smiles>C1(=CC=C(C=C1NC(/C=C/C=C/C=C/C2CCCCC2)=O)/C=C/C=C/C=C/C(NC=3C(CCC3O)=O)=O)O</smiles> is A polyketide that is (all-E)-7-(3-amino-4-hydroxyphenyl)hepta-2,4,6-trienoic acid in which the amino group has been acylated by an (all-E)-7-cyclohexylhepta-2,4,6-trienoyl group and in which the carboxy group has undergone formal condensation with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. Protoasukamycin is an intermediate in the biosynthesis of asukamycin. It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as polyketide  . It is also related to or classified as enol  . It is also related to or classified as phenols  .  It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as cyclic ketone .


The molecule <smiles>N1C(=CC(=C1C(=O)[O-])C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=C(C=C5)O</smiles> <smiles>N1C(=CC(=C1C(=O)[O-])C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=C(C=C5)O</smiles> is A monocarboxylic acid anion that is the conjugate base of protoviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1CCC[C@H]1C(N[C@H](C(=O)N[C@H](C(O)=O)C(O)C)CCCNC(=N)N)=O)=O)CC=2C=CC(=CC2)O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=3C=CC=CC3)=O)CC4=CNC5=C4C=CC=C5)([C@@H](NC(=O)[C@H]6N(CCC6)C([C@H](CC7=CC=CC=C7)N)=O)C)=O</smiles> <smiles>C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1CCC[C@H]1C(N[C@H](C(=O)N[C@H](C(O)=O)C(O)C)CCCNC(=N)N)=O)=O)CC=2C=CC(=CC2)O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=3C=CC=CC3)=O)CC4=CNC5=C4C=CC=C5)([C@@H](NC(=O)[C@H]6N(CCC6)C([C@H](CC7=CC=CC=C7)N)=O)C)=O</smiles> is A twelve-membered polypeptide comprising the sequence Phe-Pro-Ala-Trp-Phe-Thr-Lys-Leu-Tyr-Pro-Arg-Thr. It is also related to or classified as polypeptide  .


The molecule <smiles>C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC=C(OC)C(=C4)OC</smiles> <smiles>C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC=C(OC)C(=C4)OC</smiles> is A butan-4-olide that is (-)-pluviatolide in which the phenolic hydroxy group has been converted to the corresponding methyl ether. It has the role of plant metabolite . Its functional parent is (-)-pluviatolide .  It is also related to or classified as lignan  . It is also related to or classified as butan-4-olide , aromatic ether , benzodioxoles .


The molecule <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)O)C=4C=5C(NC4)=CC=CC5)=CC=CC2</smiles> <smiles>OC=1NC=2C(C1C=3C=C(NC3C(=O)O)C=4C=5C(NC4)=CC=CC5)=CC=CC2</smiles> is A pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by an indol-3-yl group. It has the role of bacterial metabolite . It is a conjugate acid of deoxyviolaceinate . It is also related to or classified as pyrrolecarboxylic acid , hydroxyindoles , monocarboxylic acid .


The molecule <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C</smiles> <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C</smiles> is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has the role of antiemetic . It has the role of neurokinin-1 receptor antagonist . It is also related to or classified as ether  .   It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as piperidines , azaspiro compound .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C=C2)=O)O[C@H](COC(=O)C)[C@H]([C@H]1OC(=O)C)OC(=O)C</smiles> <smiles>[C@@H]1(N2C(NC(=O)C=C2)=O)O[C@H](COC(=O)C)[C@H]([C@H]1OC(=O)C)OC(=O)C</smiles> is an acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria  and for management of fluorouracil toxicity. It has the role of prodrug . It has the role of neuroprotective agent . It has the role of orphan drug .  It is also related to or classified as acetate ester  . It is also related to or classified as uridines .


The molecule <smiles>C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC=1C=CC=CC1)=O)CC2=CNC=N2)=O)C(O)C)=O)CCCCN)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=6C=CC=CC6NC5)=O)CCCCN)=O)C)=O)C(O)C)=O)=O)C(CC)C)([C@H](CCC(=O)N)N)=O</smiles> <smiles>C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC=1C=CC=CC1)=O)CC2=CNC=N2)=O)C(O)C)=O)CCCCN)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=6C=CC=CC6NC5)=O)CCCCN)=O)C)=O)C(O)C)=O)=O)C(CC)C)([C@H](CCC(=O)N)N)=O</smiles> is A twelve-membered polypeptide comprising the sequence Gln-Ile-Asn-Thr-Ala-Lys-Trp-Trp-Lys-Thr-His-Phe. It is also related to or classified as polypeptide  .


The molecule <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.Cl</smiles> <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.Cl</smiles> is A hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of the hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has the role of antiemetic . It has the role of neurokinin-1 receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2([NH2+]C[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C</smiles> <smiles>C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2([NH2+]C[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C</smiles> is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is a conjugate acid of rolapitant . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>N1C(=CC(=C1C(=O)O)C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5</smiles> <smiles>N1C(=CC(=C1C(=O)O)C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5</smiles> is A pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 and 5 by indol-3-yl groups. It has the role of bacterial metabolite . It is a conjugate acid of protodeoxyviolaceinate . It is also related to or classified as indoles , pyrrolecarboxylic acid , monocarboxylic acid .


The molecule <smiles>N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C</smiles> <smiles>N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C</smiles> is an L-alanine derivative that is isopropyl L-alaninate in which one of the amino hydrogens is replaced by an (S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl group. A prodrug for tenofovir, it is used (as the fumarate salt) in combination therapy for the treatment of HIV-1 infection. It has the role of antiviral drug . It has the role of prodrug . It has the role of HIV-1 reverse transcriptase inhibitor . Its functional parent is adenine . It is also related to or classified as 6-aminopurines  . It is also related to or classified as ether  .  It is also related to or classified as isopropyl ester  . It is also related to or classified as phosphoramidate ester , L-alanine derivative .


The molecule <smiles>N1=CN=C2C(=C1[NH3+])N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C</smiles> <smiles>N1=CN=C2C(=C1[NH3+])N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C</smiles> is an organic cation obtained by protonation of the exocyclic amino group of tenofovir alafenamide. It is a conjugate acid of tenofovir alafenamide . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O</smiles> <smiles>C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O</smiles> is an N-alkylpiperazine that is N,N-dimethyl-N'-{trans-4-[2-(piperazin-1-yl)ethyl]cyclohexyl}urea substituted at position 4 on the piperazine ring by a 2,3-dichlorophenyl group. Used (as the hydrochloride salt) for treatment of schizophrenia and bipolar disorder. It has the role of serotonergic antagonist . It has the role of dopamine agonist . It has the role of second generation antipsychotic . It is also related to or classified as dichlorobenzene  . It is also related to or classified as N-alkylpiperazine , N-arylpiperazine , ureas .


The molecule <smiles>C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O</smiles> <smiles>C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O</smiles> is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as piperidines , organic heterotetracyclic compound , morpholines , aromatic ketone .


The molecule <smiles>C=1(C=C2C(=CC1)CCC(N2COC(CCCCCCCCCCC)=O)=O)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl</smiles> <smiles>C=1(C=C2C(=CC1)CCC(N2COC(CCCCCCCCCCC)=O)=O)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl</smiles> is A dodecanoate ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methanol. A prodrug for aripiprazole, it is used for treatment of schizophrenia. It has the role of serotonergic agonist . It has the role of H1-receptor antagonist . It has the role of prodrug . It has the role of second generation antipsychotic . It is also related to or classified as dichlorobenzene  .     It is also related to or classified as delta-lactam  . It is also related to or classified as dodecanoate ester  . It is also related to or classified as quinolone , aromatic ether , N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>[C@@H](CC(O)(C(F)(F)F)C(F)(F)F)(O)[C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H]</smiles> <smiles>[C@@H](CC(O)(C(F)(F)F)C(F)(F)F)(O)[C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H]</smiles> is A 3beta-hydroxy steroid that is androst-5-en-3beta-ol in which the 17beta-hydrogen has been replaced by a 1,3-dihydroxy-3,3-bis(trifluoromethyl)propyl group. NCS172285 (also known as acts as NSC12) has been used as an extracellular fibroblast growth factor (FGF) trap with implications in cancer therapy. The stereochemistry shown is that of the most active stereoisomer, as determined by Mattia Anselmi (PhD thesis, University of Parma, 2015). It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 20-hydroxy steroid , fluorinated steroid .


The molecule <smiles>C1=CC=2C(C=C1)=[N+](C(=C3C2C[C@@](O3)([C@](CC/C=C(/CCC=C(C)C)\C)(O)C)[H])C)[O-]</smiles> <smiles>C1=CC=2C(C=C1)=[N+](C(=C3C2C[C@@](O3)([C@](CC/C=C(/CCC=C(C)C)\C)(O)C)[H])C)[O-]</smiles> is an A-type aurichin that is 1,2-dihydrofuro[2,3-c]quinoline 5-oxide which is substituted at position 2 by a (6E)-10-hydroxy-2,6-dimethylundeca-2,6-dien-10-yl group and at position 4 by a methyl group (relative configuration shown). Found in the myxobacterium Stigmatella aurantiaca strain Sg a15. It has the role of antibacterial agent . It has the role of bacterial metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as quinoline N-oxide , furoquinoline , A-type aurachin .


The molecule <smiles>C(NCC(=O)N[C@@H](CC(C)C)B(O)O)(C1=CC(=CC=C1Cl)Cl)=O</smiles> <smiles>C(NCC(=O)N[C@@H](CC(C)C)B(O)O)(C1=CC(=CC=C1Cl)Cl)=O</smiles> is A glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma. It has the role of antineoplastic agent . It has the role of drug metabolite . It has the role of proteasome inhibitor . It has the role of apoptosis inducer . It has the role of orphan drug .  It is also related to or classified as dichlorobenzene  .  It is also related to or classified as boronic acids  . It is also related to or classified as benzamides , glycine derivative .


The molecule <smiles>CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2</smiles> <smiles>CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2</smiles> is A member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has the role of antineoplastic agent . It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as acrylamides , indoles , monomethoxybenzene , aminopyrimidine , substituted aniline , secondary amino compound , tertiary amino compound , biaryl .


The molecule <smiles>Cl.C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O</smiles> <smiles>Cl.C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O</smiles> is A hydrochloride obtained by combining cariprazine with one molar equivalent of hydrochloric acid. Used for treatment of schizophrenia and bipolar disorder. It has the role of serotonergic antagonist . It has the role of dopamine agonist . It has the role of second generation antipsychotic . It is also related to or classified as hydrochloride .


The molecule <smiles>C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O.[H+]</smiles> <smiles>C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O.[H+]</smiles> is an organic cation obtained by protonation of cariprazine. It is a conjugate acid of cariprazine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2.CS(O)(=O)=O</smiles> <smiles>CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2.CS(O)(=O)=O</smiles> is A methanesulfonate (mesylate) salt prepared from equimolar amounts of osimertinib and methanesulfonic acid. It is used for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has the role of antineoplastic agent . It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>O=C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(=O)N[C@H](C(N1[C@H](C(=O)O)CCC1)=O)CCSC)=O)CO)=O)CO)=O)CCCNC(=N)N)=O)CCCCN)=O)C)=O)CCCCN)=O)CO)=O)C)[C@@H](N)CC(O)=O</smiles> <smiles>O=C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(=O)N[C@H](C(N1[C@H](C(=O)O)CCC1)=O)CCSC)=O)CO)=O)CO)=O)CCCNC(=N)N)=O)CCCCN)=O)C)=O)CCCCN)=O)CO)=O)C)[C@@H](N)CC(O)=O</smiles> is A twelve-membered polypeptide comprising the sequence Asp-Ala-Ser-Lys-Ala-Lys-Arg-Ser-Ser-Gly-Met-Pro. It is also related to or classified as polypeptide  .


The molecule <smiles>C(NCC(N[C@@H](CC(C)C)B1OC(C(O1)(CC(=O)O)CC(=O)O)=O)=O)(C2=CC(=CC=C2Cl)Cl)=O</smiles> <smiles>C(NCC(N[C@@H](CC(C)C)B1OC(C(O1)(CC(=O)O)CC(=O)O)=O)=O)(C2=CC(=CC=C2Cl)Cl)=O</smiles> is A glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of 2,2'-{2-[(1R)-1-amino-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid. A prodrug for ixazomib that is used in combination therapy for treatment of multiple myeloma. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of proteasome inhibitor . It has the role of apoptosis inducer . It has the role of orphan drug . Its functional parent is ixazomib .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as benzamides , glycine derivative , oxo dicarboxylic acid , 1,3,2-dioxaborolane .


The molecule <smiles>C1(C(NC2=CC=C(C(=N2)C3=CC(=CC=C3)C(O)=O)C)=O)(C4=CC5=C(C=C4)OC(O5)(F)F)CC1</smiles> <smiles>C1(C(NC2=CC=C(C(=N2)C3=CC(=CC=C3)C(O)=O)C)=O)(C4=CC5=C(C=C4)OC(O5)(F)F)CC1</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has the role of CFTR potentiator . It has the role of orphan drug .   It is also related to or classified as organofluorine compound  . It is also related to or classified as benzoic acids , pyridines , benzodioxoles , cyclopropanes , aromatic amide .


The molecule <smiles>[C@]12(CC[C@](C[C@@H]1O)(C(C)C)O2)C</smiles> <smiles>[C@]12(CC[C@](C[C@@H]1O)(C(C)C)O2)C</smiles> is A cineole in which the 1,4-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration). It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is also related to or classified as cineole .


The molecule <smiles>CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2.[H+]</smiles> <smiles>CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2.[H+]</smiles> is an organic cation obtained by protonation of osimertinib. It is a conjugate acid of osimertinib . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C=1C=C(C2=C(C1N3C(=NN=C3Br)SCC(O)=O)C=CC=C2)C4CC4</smiles> <smiles>C=1C=C(C2=C(C1N3C(=NN=C3Br)SCC(O)=O)C=CC=C2)C4CC4</smiles> is A member of the class of triazoles that is [(3-bromo-1,2,4-triazol-5-yl)sulfanyl]acetic acid substituted at position 1 of the triazole ring by a 4-cyclopropylnaphthalen-1-yl group. Used for treatment of gout. It has the role of uricosuric drug .     It is also related to or classified as organobromine compound  . It is also related to or classified as monocarboxylic acid , naphthalenes , aryl sulfide , triazoles , cyclopropanes .


The molecule <smiles>O1[C@H](CSCCC(=O)O)[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(O)=O)CSCCC(=O)O</smiles> <smiles>O1[C@H](CSCCC(=O)O)[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(O)=O)CSCCC(=O)O</smiles> is an octasaccharide derivative that is gamma-cyclodextrin in which all eight primary hydroxy groups are replaced by 2-(carboxyethyl)sulfanyl groups. Used (as the octasodium salt) for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has the role of neuromuscular agent . Its functional parent is gamma-cyclodextrin . It is a conjugate acid of sugammadex(8-) . It is also related to or classified as organic sulfide  . It is also related to or classified as octasaccharide derivative .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)C[C@@H](CC(C)(C)O)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)C[C@@H](CC(C)(C)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 23 and 25 (with 1alpha,23S-configuration). An intermediate in the degradation pathway of 1alpha,25-(OH)2D3. It has the role of human metabolite . Its functional parent is calciol .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as tetrol , D3 vitamins , hydroxy seco-steroid .


The molecule <smiles>OC1=C2N[C@@H]([C@]3(N(C=C(/C=C/C)C3)C(=O)C2=CC(=C1C)O[C@H]4[C@@H]([C@]([C@H]([C@@H](O4)C)NC)(C)O)O)[H])O</smiles> <smiles>OC1=C2N[C@@H]([C@]3(N(C=C(/C=C/C)C3)C(=O)C2=CC(=C1C)O[C@H]4[C@@H]([C@]([C@H]([C@@H](O4)C)NC)(C)O)O)[H])O</smiles> is an aminoglycoside antibiotic produced by Streptosporangium sibiricum that also exhibits antitumour properties. It has the role of antineoplastic agent . It has the role of bacterial metabolite .   It is also related to or classified as phenols  . It is also related to or classified as hemiaminal  . It is also related to or classified as pyrrolobenzodiazepine , aminoglycoside antibiotic .


The molecule <smiles>C/1(/C(/CC(C\C1=C/C2=CN=CC=C2)CC)=C/C3=CN=CC=C3)=O</smiles> <smiles>C/1(/C(/CC(C\C1=C/C2=CN=CC=C2)CC)=C/C3=CN=CC=C3)=O</smiles> is A cyclic ketone that is 4-ethylcyclohexanone which is substituted by pyridin-3-ylmethylene groups at positions 2 and 6. It is a potent small molecule stimulator of steroid receptor coactivators (SRCs). MCB-613 increases SRCs' interactions with other coactivators and markedly induces ER stress coupled to the generation of reactive oxygen species. Since cancer cells overexpress SRCs and rely on them for growth, MCB-613 can be used to selectively induce excessive stress in cancer cells. It has the role of antineoplastic agent . It has the role of steroid receptor coactivator stimulator .   It is also related to or classified as enone  . It is also related to or classified as pyridines , cyclic ketone .


The molecule <smiles>C(/C=C\C=C\[C@H](CCCCCO)O)=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O</smiles> <smiles>C(/C=C\C=C\[C@H](CCCCCO)O)=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O</smiles> is A member of the class of lipoxins that is lipoxin A4 carrying an additional hydroxy substituent at position 20. It has the role of human xenobiotic metabolite . Its functional parent is lipoxin A4 . It is a conjugate acid of 20-hydroxylipoxin A4(1-) .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , lipoxin .


The molecule <smiles>O1[C@H](CSCCC(=O)[O-])[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC([O-])=O)CSCCC(=O)[O-]</smiles> <smiles>O1[C@H](CSCCC(=O)[O-])[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC([O-])=O)CSCCC(=O)[O-]</smiles> is A carbohydrate acid derivative anion obtained by global deprotonation of the carboxy groups of sugammadex. It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O1[C@H](CSCCC(=O)[O-])[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC([O-])=O)CSCCC(=O)[O-]</smiles> <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O1[C@H](CSCCC(=O)[O-])[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC([O-])=O)CSCCC(=O)[O-]</smiles> is an organic sodium salt that is the octasodium salt of sugammadex. Used for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has the role of neuromuscular agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O.[Br-]</smiles> <smiles>O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O.[Br-]</smiles> is an organic bromide salt having (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane as the counterion. Used (in the form of the hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has the role of bronchodilator agent . It has the role of muscarinic antagonist . It is also related to or classified as quaternary ammonium salt , organic bromide salt .


The molecule <smiles>O(C(C(CCCCCCCCCCCCCCCCCCCCCC)O)=O)[C@H](CCCCCCCCCCCCCCC)CC(N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)CO)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)NC(C[C@@H](CCCCCCCCCCCCCCC)OC(C(O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)OP(=O)(O)O)=O</smiles> <smiles>O(C(C(CCCCCCCCCCCCCCCCCCCCCC)O)=O)[C@H](CCCCCCCCCCCCCCC)CC(N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)CO)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)NC(C[C@@H](CCCCCCCCCCCCCCC)OC(C(O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)OP(=O)(O)O)=O</smiles> is A lipid A derivative, prepared from Campylobacter jejuni HS:19, in which each of its two glucosaminyl units is substituted on nitrogen by a 3-(2-hydroxytetracosanoyloxy)octadecanoyl unit. It is also related to or classified as lipid As .


The molecule <smiles>[Br-].C(C(OC1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O</smiles> <smiles>[Br-].C(C(OC1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O</smiles> is A quaternary ammonium salt composed of 3-{[cyclopentyl(hydroxy)phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium and  bromide ions in a 1:1 ratio. It is also related to or classified as quaternary ammonium salt , organic bromide salt .


The molecule <smiles>[C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](O[C@@H]1CO[C@@]2(C[C@H]([C@H]([C@](O2)([C@@H](CO)O)[H])O[C@@H]3[C@H]([C@H]([C@@H]([C@](O3)([C@H](COP(O)(O)=O)O)[H])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@](O5)([C@@H](CO)O)[H])O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O[C@@]9(C[C@@H]([C@H]([C@@](O9)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)C(O)=O)OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> <smiles>[C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](O[C@@H]1CO[C@@]2(C[C@H]([C@H]([C@](O2)([C@@H](CO)O)[H])O[C@@H]3[C@H]([C@H]([C@@H]([C@](O3)([C@H](COP(O)(O)=O)O)[H])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@](O5)([C@@H](CO)O)[H])O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O[C@@]9(C[C@@H]([C@H]([C@@](O9)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)C(O)=O)OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is A lipooligosaccharide, prepared from Campylobacter jejuni (strain HS:19). It binds with cholera toxin B. It is also related to or classified as lipooligosaccharide .


The molecule <smiles>C(\C=C/C=C/C=C/[C@H]([C@H](CCCCCO)O)O)=C/[C@H](CCCC(O)=O)O</smiles> <smiles>C(\C=C/C=C/C=C/[C@H]([C@H](CCCCCO)O)O)=C/[C@H](CCCC(O)=O)O</smiles> is A member of the class of lipoxins that is lipoxin B4 carrying an additional hydroxy substituent at position 20. It has the role of human xenobiotic metabolite . Its functional parent is lipoxin B4 . It is a conjugate acid of 20-hydroxylipoxin B4(1-) .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , lipoxin .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CCCC(C)C)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CCCC(C)C)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying an additional hydroxy group at position 20 with S-configuration. It has the role of human metabolite . It is also related to or classified as diol  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as D3 vitamins .


The molecule <smiles>C(\CC(/C=C/C=C\C/C=C\CCCCCO)O)=C\CCCC(O)=O</smiles> <smiles>C(\CC(/C=C/C=C\C/C=C\CCCCCO)O)=C\CCCC(O)=O</smiles> is A DiHETE that is 8-HETE carrying an additional hydroxy substituent at position 20. It has the role of human xenobiotic metabolite . Its functional parent is 8-HETE . It is a conjugate acid of 8,20-DiHETE(1-) . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as dihydroxyicosatetraenoic acid .


The molecule <smiles>O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O</smiles> <smiles>O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O</smiles> is A quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has the role of bronchodilator agent . It has the role of muscarinic antagonist . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C(=O)(O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCCO)O</smiles> <smiles>C(=O)(O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCCO)O</smiles> is A DiHETE that is 5-HETE carrying an additional hydroxy substituent at position 20. It has the role of human xenobiotic metabolite . Its functional parent is 5-HETE . It is a conjugate acid of 5,20-DiHETE(1-) . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as dihydroxyicosatetraenoic acid .


The molecule <smiles>C([C@H](/C=C/C=C/C=C/[C@H](CCCC(O)=O)O)O)/C=C\CCCCCO</smiles> <smiles>C([C@H](/C=C/C=C/C=C/[C@H](CCCC(O)=O)O)O)/C=C\CCCCCO</smiles> is A member of the class of leukotrienes that is 6-trans-leukotriene B4 bearing an additional hydroxy substituent at position 20. Its functional parent is 6-trans-leukotriene B4 . It is a conjugate acid of 20-hydroxy-6-trans-leukotriene B4(1-) .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)C[C@@H](C(C(C)(C)O)=O)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)C[C@@H](C(C(C)(C)O)=O)O)[H])[H])C</smiles> is A hydroxycalciol that is 25-hydroxyvitamin D3 carrying an additional hydroxy group at position 23 (with 23S-configuration) and an oxo group at position 24. An intermediate in the degradation pathway of 25-OH-vitamin D3. It has the role of human metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxocalciol  . It is also related to or classified as triol , D3 vitamins .


The molecule <smiles>C(CCC(O)=O)CCC\C=C/C=C/[C@H](C/C=C\CCCCC)O</smiles> <smiles>C(CCC(O)=O)CCC\C=C/C=C/[C@H](C/C=C\CCCCC)O</smiles> is A HETrE that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroxy group is located at the 12(S)-posiiton. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is a conjugate acid of 12(S)-HETrE(1-) . It is also related to or classified as HETrE .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CCCC(C)(C)O)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CCCC(C)(C)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups  at positions 20 (with S-configuration) and 25. It has the role of human metabolite .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as triol , D3 vitamins .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC[C@H](C(C)C)O)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC[C@H](C(C)C)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 24 (with R-configuration). It has the role of human metabolite .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as triol , D3 vitamins .


The molecule <smiles>C12C(C=3C=CC(=C(C3O1)OC)OC)COC4=C2C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> <smiles>C12C(C=3C=CC(=C(C3O1)OC)OC)COC4=C2C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is A member of the class of pterocarpans that is 3-hydroxy-9,10-dimethoxypterocarpan in which the phenol hydrogen is replaced by a beta-D-glucosyl residue. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pterocarpans  . It is also related to or classified as aromatic ether , monosaccharide derivative .


The molecule <smiles>C(=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)\CCCC(O)=O</smiles> <smiles>C(=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)\CCCC(O)=O</smiles> is A 12-HPEPE in which the hydroperoxy group at positions 12 has S-configuration. It has the role of human xenobiotic metabolite . It is a conjugate acid of 12(S)-HpEPE(1-) . It is also related to or classified as 12-HPEPE  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS([O-])(=O)=O)C)[H])[H])C)[H])C.[Na+]</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS([O-])(=O)=O)C)[H])[H])C)[H])C.[Na+]</smiles> is an organic sodium salt having 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate as the counterion. It is also related to or classified as organic sodium salt , organosulfonate salt .


The molecule <smiles>C(\C([O-])=O)=C\C(=C(\Cl)/C(=O)[O-])\Cl</smiles> <smiles>C(\C([O-])=O)=C\C(=C(\Cl)/C(=O)[O-])\Cl</smiles> is A 2,3-dichloromuconate(2-) obtained by deprotonation of the carboxy groups of (2Z,4Z)-2,3-dichloromuconic acid. Major species at pH 7.3. It is also related to or classified as 2,3-dichloromuconate(2-)  .


The molecule <smiles>C1(=C(C=CC(=C1)C=2C=CC(=C(C2)N)N)N)N</smiles> <smiles>C1(=C(C=CC(=C1)C=2C=CC(=C(C2)N)N)N)N</smiles> is A member of the class of biphenyls that is benzidine in which one of the hydrogens ortho to each of the amino groups has been replaced by an amino group. It has the role of histological dye . It is also related to or classified as biphenyls , substituted aniline .


The molecule <smiles>C(C)CSO</smiles> <smiles>C(C)CSO</smiles> is an S-alkylsulfenic acid that is sulfenic acid in which the thiol hydrogen is replaced by a propyl group. It has the role of plant metabolite . It is also related to or classified as S-alkylsulfenic acid  .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C[C@H]([C@@H]([C@@H](C3)O)CCCO)O)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C[C@H]([C@@H]([C@@H](C3)O)CCCO)O)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> is A vitamin D that is 19-norcalcitriol carrying an additional 3-hydroxypropyl substituent at position 2. A synthetic analogue of vitamin D, it exhibits anticancer properties. It has the role of antineoplastic agent . It has the role of angiogenesis modulating agent . It is also related to or classified as vitamin D , tetrol , seco-cholestane , olefinic compound .


The molecule <smiles>ClC=1C=C(NC(=O)C(SC2=CC=C(NC(=O)C(NC(=O)C3=CC=CC=C3)=CC4=CC=CC=C4)C=C2)C)C(OC)=CC1OC</smiles> <smiles>ClC=1C=C(NC(=O)C(SC2=CC=C(NC(=O)C(NC(=O)C3=CC=CC=C3)=CC4=CC=CC=C4)C=C2)C)C(OC)=CC1OC</smiles> is A member of the class of enamides obtained by formal condensation of the carboxy group of 2-benzamido-3-phenylprop-2-enoic acid with the aromatic amino group of 2-[(4-aminophenyl)sulfanyl]propanoic acid, the carboxy group of which has also undergone formal condensation with the amino group of 5-chloro-2,4-dimethoxyaniline. It is also related to or classified as secondary carboxamide  .     It is also related to or classified as enamide  . It is also related to or classified as benzamides , aryl sulfide , substituted aniline , dimethoxybenzene , monochlorobenzenes .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC[C@@H](C(C)C)O)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC[C@@H](C(C)C)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 and 24 (both with S-configuration). It has the role of human metabolite .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as triol , D3 vitamins .


The molecule <smiles>C(=C\C(C/C=C\CCCCCO)O)/C=C\C/C=C\CCCC(=O)O</smiles> <smiles>C(=C\C(C/C=C\CCCCCO)O)/C=C\C/C=C\CCCC(=O)O</smiles> is A DiHETE that is 12-HETE carrying an additional hydroxy substituent at position 20. It has the role of human xenobiotic metabolite . Its functional parent is (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid . It is a conjugate acid of 12,20-DiHETE(1-) . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as dihydroxyicosatetraenoic acid .


The molecule <smiles>CCCS(SCCC)=O</smiles> <smiles>CCCS(SCCC)=O</smiles> is A sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol. It has the role of antioxidant . It has the role of antibacterial agent . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as sulfinic acid derivative .


The molecule <smiles>CC1(C)OC=2C3=CC=CC=C3C(C(C2CC1Br)=O)=O</smiles> <smiles>CC1(C)OC=2C3=CC=CC=C3C(C(C2CC1Br)=O)=O</smiles> is A benzochromenone that is beta-lapachone in which one of the hydrogens attached to the carbon adjacent to that bearing the gem-dimethyls is replaced by a bromine.  It is also related to or classified as organobromine compound  . It is also related to or classified as orthoquinones , benzochromenone .


The molecule <smiles>Cl.C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](CN(CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl</smiles> <smiles>Cl.C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](CN(CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl</smiles> is A hydrochloride salt resulting from the formal reaction of equimolar amounts of alvocidib and hydrogen chloride. A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has the role of antineoplastic agent . It has the role of antirheumatic drug . It has the role of apoptosis inducer . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>C1[C@@H](C(C)(C)[C@@]2([C@H](C[C@@]3([C@]4([C@@]2(C4)C1)CC[C@]5(C)[C@@]([C@@H](O)C[C@@]35C)([H])[C@]6(C)O[C@H](C(C)(C)O)CC6)[H])O[C@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O)O)[H])O[C@H]8[C@@H]([C@H]([C@H](O)CO8)OC(=O)C)OC(=O)C</smiles> <smiles>C1[C@@H](C(C)(C)[C@@]2([C@H](C[C@@]3([C@]4([C@@]2(C4)C1)CC[C@]5(C)[C@@]([C@@H](O)C[C@@]35C)([H])[C@]6(C)O[C@H](C(C)(C)O)CC6)[H])O[C@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O)O)[H])O[C@H]8[C@@H]([C@H]([C@H](O)CO8)OC(=O)C)OC(=O)C</smiles> is A triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has the role of plant metabolite . Its functional parent is cycloastragenol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pentacyclic triterpenoid , oxolanes , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C(=C\C/C=C\CCCCC)\CCCCCCCC(=O)OCCC</smiles> <smiles>C(=C\C/C=C\CCCCC)\CCCCCCCC(=O)OCCC</smiles> is A fatty acid ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of propanol. It has the role of bacterial metabolite . Its functional parent is linoleic acid . It is also related to or classified as fatty acid ester  .


The molecule <smiles>C(\C(O)=O)=C\C(=C(\Cl)/C(=O)O)\Cl</smiles> <smiles>C(\C(O)=O)=C\C(=C(\Cl)/C(=O)O)\Cl</smiles> is A 2,3-dichloromuconic acid in which both double bonds have Z geochemistry. It has the role of bacterial metabolite . It is a conjugate acid of (2Z,4Z)-2,3-dichloromuconate(2-) . It is also related to or classified as 2,3-dichloromuconic acid  .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].[Na+]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of dehydroepiandrosterone sulfate. It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor . It has the role of human metabolite . It is also related to or classified as organic sodium salt .


The molecule <smiles>OC=1C(CC(N)C(O)=O)=CC=CC1</smiles> <smiles>OC=1C(CC(N)C(O)=O)=CC=CC1</smiles> is A phenylalanine derivative that is phenylalanine carrying a hydroxy substituent at position 2 on the benzene ring.  It is also related to or classified as phenols  . It is also related to or classified as phenylalanine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>C1[C@@H](C(C)(C)[C@@]2([C@H](C[C@@]3([C@]4([C@@]2(C4)C1)CC[C@]5(C)[C@@]([C@@H](O)C[C@@]35C)([H])[C@]6(C)O[C@H](C(C)(C)O)CC6)[H])O[C@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O)O)[H])O[C@H]8[C@@H]([C@H]([C@H](O)CO8)O)OC(=O)C</smiles> <smiles>C1[C@@H](C(C)(C)[C@@]2([C@H](C[C@@]3([C@]4([C@@]2(C4)C1)CC[C@]5(C)[C@@]([C@@H](O)C[C@@]35C)([H])[C@]6(C)O[C@H](C(C)(C)O)CC6)[H])O[C@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O)O)[H])O[C@H]8[C@@H]([C@H]([C@H](O)CO8)O)OC(=O)C</smiles> is A triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has the role of plant metabolite . Its functional parent is cycloastragenol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pentacyclic triterpenoid , oxolanes , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC(O)=O)C.Cl</smiles> <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC(O)=O)C.Cl</smiles> is A hydrochloride obtained by combining biliverdin with one molar equivalent of hydrogen chloride. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as hydrochloride .


The molecule <smiles>C=1(C=CC=CC1N)S</smiles> <smiles>C=1(C=CC=CC1N)S</smiles> is an aryl thiol that is thiophenol substituted at position 2 by an amino group. It has the role of plant metabolite .  It is also related to or classified as aryl thiol  . It is also related to or classified as substituted aniline .


The molecule <smiles>C12=C(C=CC=C1)C=C(C=C2)OP(=O)(O)O</smiles> <smiles>C12=C(C=CC=C1)C=C(C=C2)OP(=O)(O)O</smiles> is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 2-naphthol. It is a substrate for phosphatase. It has the role of chromogenic compound . Its functional parent is 2-naphthol . It is also related to or classified as aryl phosphate .


The molecule <smiles>ClC1NC(NCC1C(=O)OCC)SC</smiles> <smiles>ClC1NC(NCC1C(=O)OCC)SC</smiles> is A pyrimidinecarboxylate ester that is the ethyl ester of 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylic acid.  It is also related to or classified as aminal  . It is also related to or classified as aliphatic sulfide , amino-acid ester , pyrimidinecarboxylate ester .


The molecule <smiles>[C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO</smiles> <smiles>[C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tetradecanoyl. Its functional parent is tetradecanoic acid . It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine  .


The molecule <smiles>C1=CC=C(C=C1)OP(=O)(OC=2C=CC(=CC2)[N+]([O-])=O)[H]</smiles> <smiles>C1=CC=C(C=C1)OP(=O)(OC=2C=CC(=CC2)[N+]([O-])=O)[H]</smiles> is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. each of phenol and 4-nitrophenol. It has the role of chromogenic compound . Its functional parent is phenol . Its functional parent is 4-nitrophenol . It is also related to or classified as aryl phosphonate .


The molecule <smiles>C=1(CC(C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1</smiles> <smiles>C=1(CC(C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1</smiles> is A member of the class of N-(2-naphthyl)carboxamides that is N-(naphthalen-2-yl)-3-phenylpropanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group.   It is also related to or classified as N-(2-naphthyl)carboxamide  . It is also related to or classified as benzamides , phenylalanine derivative .


The molecule <smiles>C=1(C[C@@H](C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1</smiles> <smiles>C=1(C[C@@H](C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1</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-L-phenylalanine with the amino group of 2-aminonaphthalene. It has the role of chromogenic compound .  It is also related to or classified as N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>C1=CC=C(C=C1)OP(=O)(O)[H]</smiles> <smiles>C1=CC=C(C=C1)OP(=O)(O)[H]</smiles> is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. of phenol. It has the role of chromogenic compound . Its functional parent is phenol . It is also related to or classified as aryl phosphonate .


The molecule <smiles>C=1(C[C@H](C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1</smiles> <smiles>C=1(C[C@H](C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1</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 the role of chromogenic compound .  It is also related to or classified as N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide  . It is also related to or classified as D-phenylalanine derivative .


The molecule <smiles>C(CC(C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N</smiles> <smiles>C(CC(C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N</smiles> is A member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group.   It is also related to or classified as N-(2-naphthyl)carboxamide  . It is also related to or classified as arginine derivative , benzamides .


The molecule <smiles>C=1(C[C@@H](C(OCC)=O)NC(=O)C=2C=CC=CC2)C=CC(O)=CC1</smiles> <smiles>C=1(C[C@@H](C(OCC)=O)NC(=O)C=2C=CC=CC2)C=CC(O)=CC1</smiles> is an L-tyrosine derivative that is the ethyl ester of N-benzoyltyrosine. It has the role of chromogenic compound .  It is also related to or classified as ethyl ester  .  It is also related to or classified as phenols  . It is also related to or classified as benzamides , L-tyrosine derivative .


The molecule <smiles>N1=C2C(=C(N=C1)NC3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC.Cl</smiles> <smiles>N1=C2C(=C(N=C1)NC3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC.Cl</smiles> is A hydrochloride obtained by combining PD-153035 with one equivalent of hydrochloric acid. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>N1=C2C(=C(N=C1)NC3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC</smiles> <smiles>N1=C2C(=C(N=C1)NC3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC</smiles> is A member of the class of quinazolines carrying a 3-bromophenylamino substituent at position 4 and two methoxy substituents at positions 6 and 7. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as aromatic amine , aromatic ether , bromobenzenes , quinazolines , secondary amino compound .


The molecule <smiles>C(C[C@H](C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N</smiles> <smiles>C(C[C@H](C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N</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-arginine with the amino group of 2-naphthylamine. It has the role of chromogenic compound .  It is also related to or classified as N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide  . It is also related to or classified as D-arginine derivative .


The molecule <smiles>C12(C=3C(=CC(=CC3)O)OC4=C1C=CC(=C4)O)C=5C(C(O2)=O)=CC(=CC5)N</smiles> <smiles>C12(C=3C(=CC(=CC3)O)OC4=C1C=CC(=C4)O)C=5C(C(O2)=O)=CC(=CC5)N</smiles> is A primary amino compound that is fluorescein carrying an amino substituent at C-5. Building block/intermediate for the synthesis of the fluorescent dye flourescein; also used to produce N-(fluorescein-5-yl)maleamic acid. Its functional parent is fluorescein (lactone form) . It is also related to or classified as primary amino compound .


The molecule <smiles>C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S([O-])(=O)=O)S([O-])(=O)=O)C)O)C(=O)[H])COP([O-])(=O)[O-].[Na+].[Na+].[Na+].[Na+]</smiles> <smiles>C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S([O-])(=O)=O)S([O-])(=O)=O)C)O)C(=O)[H])COP([O-])(=O)[O-].[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid. It has the role of purinergic receptor P2X antagonist . It is also related to or classified as organic sodium salt , organosulfonate salt .


The molecule <smiles>N1C(/C(/C=2C=CC=CC12)=C\C=3NC(=CC3C)C)=O</smiles> <smiles>N1C(/C(/C=2C=CC=CC12)=C\C=3NC(=CC3C)C)=O</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. It has the role of antineoplastic agent . It has the role of angiogenesis modulating agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of vascular endothelial growth factor receptor antagonist . Its functional parent is 3-methyleneoxindole . It is also related to or classified as pyrroles , oxindoles , olefinic compound .


The molecule <smiles>N1=C2C(=C(N=C1)[NH2+]C3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC</smiles> <smiles>N1=C2C(=C(N=C1)[NH2+]C3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC</smiles> is an organic cation obtained by protonation of the secondary amino function of PD-153035. It is a conjugate acid of PD-153035 . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](CCCCC)O)O)(O)=O</smiles> <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](CCCCC)O)O)(O)=O</smiles> is A DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15R-positions. It has the role of human xenobiotic metabolite . It is a conjugate acid of 5(S),15(R)-DiHETE(1-) . It is also related to or classified as dihydroxyicosatetraenoic acid .


The molecule <smiles>C([C@@H](CC)O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O</smiles> <smiles>C([C@@H](CC)O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O</smiles> is an 18-HETE in which the 18-hydroxy group has R-configuration. It has the role of human xenobiotic metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of 18(R)-HETE(1-) . It is also related to or classified as 18-HETE  .


The molecule <smiles>[C@H](CCCC(O)=O)(/C=C/C=C\C[C@H](/C=C/C=C\CCCCC)O)O</smiles> <smiles>[C@H](CCCC(O)=O)(/C=C/C=C\C[C@H](/C=C/C=C\CCCCC)O)O</smiles> is A DiHETE that is (6E,8Z,12E,14Z)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 11R-positions. It has the role of human xenobiotic metabolite . It is a conjugate acid of 5(S),11(R)-DiHETE(1-) . It is also related to or classified as dihydroxyicosatetraenoic acid .