introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tertiary amine that is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety. It has a role as a H1-receptor antagonist, a sedative, an antiemetic, a local anaesthetic, an antipruritic drug, an anti-allergic agent and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It is a conjugate base of a promethazine(1+).
IUPAC name: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine
SMILES: CC(CN1c2ccccc2Sc2ccccc21)N(C)C
SELFIES: [C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][Branch1][C][C][C]
InChI: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
Topological polar surface area: 31.8
XLogP: 4.8
The molecule is an azo dye with a structure consisting of acetanilide substituted on the 4-position of the phenyl group with a 6-hydroxy-m-tolylazo group. It has a role as a dye and an allergen. It is a monocarboxylic acid amide and a member of azobenzenes. It derives from an azobenzene.
IUPAC name: N-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]acetamide
SMILES: CC(O)=Nc1ccc(N=Nc2cc(C)ccc2O)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][#C][N][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][S]
InChI: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)
Topological polar surface area: 74.0
XLogP: 2.9
The molecule is a hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2. It has a role as a metabolite. It derives from a hydride of a quinoxaline.
IUPAC name: 1H-quinoxalin-2-one
SMILES: O=c1cnc2ccccc2[nH]1
SELFIES: [O][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][#Branch2]
InChI: InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)
Topological polar surface area: 41.5
XLogP: 0.8
The molecule is a steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: C[C@]12CC[C@@H]3c4cc([O-])c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring2][C][C][C@H1][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C][C][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1
Topological polar surface area: 160.0
XLogP: 2.7
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecanoyloxypropyl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/p-2/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m1/s1
Topological polar surface area: 125.0
XLogP: 12.9
The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid with the amino group of N-methylhydroxylamine. It is used in veterinary medicine for the control of pain and inflammation caused by musculoskeletal disorders such as hip dysplasia and arthritis in dogs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inhibitor, a lipoxygenase inhibitor and an immunomodulator. It is a member of pyrazoles, an aromatic ether, a hydroxamic acid and a member of monochlorobenzenes.
IUPAC name: 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methylpropanamide
SMILES: COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][S][N][N][=C][Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][O][C][=C][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3
Topological polar surface area: 67.6
XLogP: 3.4
The molecule is a peroxol (hydroperoxide) obtained from (-)-carvone via sequential methylenation and hydroperoxidation. It has a role as an allergen and a hapten. It derives from a (-)-carvone.
IUPAC name: (5R)-1-hydroperoxy-1,2-dimethyl-5-prop-1-en-2-ylcyclohexane
SMILES: C=C(C)[C@@H]1CCC(C)C(C)(OO)C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][Ring1][O][O][C][Ring1][#Branch2]
InChI: InChI=1S/C11H20O2/c1-8(2)10-6-5-9(3)11(4,7-10)13-12/h9-10,12H,1,5-7H2,2-4H3/t9?,10-,11?/m1/s1
Topological polar surface area: 29.5
XLogP: 3.2
The molecule is dizwitterionic form of homocystine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a homocystine.
IUPAC name: 2-azaniumyl-4-[(3-azaniumyl-3-carboxylatopropyl)disulfanyl]butanoate
SMILES: NC(CCSSCCC(N)C(=O)O)C(=O)O
SELFIES: [N][C][Branch1][S][C][C][S][S][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
Topological polar surface area: 186.0
XLogP: -4.3
The molecule is the simplest member of the class of monochlorobenzenes, that is benzene in which a single hydrogen has been substituted by a chlorine. It has a role as a solvent.
IUPAC name: chlorobenzene
SMILES: Clc1ccccc1
SELFIES: [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
Topological polar surface area: 0.0
XLogP: 2.9
The molecule is the carbon oxoanion resulting from the removal of a proton from carbonic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate base of a carbonic acid. It is a conjugate acid of a carbonate.
IUPAC name: hydrogen carbonate
SMILES: O=C([O-])O
SELFIES: [O][=C][Branch1][C][O-1][O]
InChI: InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
Topological polar surface area: 60.4
XLogP: 0.5
The molecule is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-acetamido-alpha-D-glucoside derivative. It derives from an alpha-D-glucose and a 2-deoxystreptamine. It is a conjugate base of a 2'-N-acetylparomamine(2+).
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][Ring1][=Branch2][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1
Topological polar surface area: 201.0
XLogP: -4.8
The molecule is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache. It has a role as a sedative and an analgesic. It derives from a barbituric acid.
IUPAC name: 5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILES: C=CCC1(CC(C)C)C(O)=NC(=O)N=C1O
SELFIES: [C][=C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][N][O]
InChI: InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
Topological polar surface area: 75.3
XLogP: 1.7
The molecule is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 3 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
IUPAC name: 5-(3-hydroxypentyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC(O)CC)cc1O
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@H1][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch2][C][C][C][Branch1][C][O][C][C][C][=C][Ring1][=N][O]
InChI: InChI=1S/C21H30O3/c1-5-16(22)8-7-15-11-19(23)21(20(24)12-15)18-10-14(4)6-9-17(18)13(2)3/h10-12,16-18,22-24H,2,5-9H2,1,3-4H3/t16?,17-,18+/m0/s1
Topological polar surface area: 60.7
XLogP: 5.0
The molecule is a pyrimidine 2'-deoxyribonucleoside that is 5-hydroxymethyl-2'-deoxyuridine in which the hydroxymethyl group at position 5 has been formally converted to the corresponding 2-aminoethyl ether. It is a thymidine hypermodification replacing 40% of thymidine nucleotides in the Salmonellaphage ViI. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 5-hydroxymethyl-2'-deoxyuridine.
IUPAC name: 5-(2-aminoethoxymethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES: NCCOCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O
SELFIES: [N][C][C][O][C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Ring1][#C][O]
InChI: InChI=1S/C12H19N3O6/c13-1-2-20-6-7-4-15(12(19)14-11(7)18)10-3-8(17)9(5-16)21-10/h4,8-10,16-17H,1-3,5-6,13H2,(H,14,18,19)/t8-,9+,10+/m0/s1
Topological polar surface area: 134.0
XLogP: -2.8
The molecule is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is an epoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and a docosanoid. It is a conjugate acid of a 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoate.
IUPAC name: (4Z,7Z,10Z,13Z,15E)-15-[(3R)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]pentadeca-4,7,10,13-tetraenoic acid
SMILES: CC/C=C\C[C@H]1O/C1=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][O][/C][Ring1][Ring1][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,18,20H,2,4,9-10,16-17,19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-,21-18+/t20-/m1/s1
Topological polar surface area: 49.8
XLogP: 5.3
The molecule is a branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 5- and 3-positions of the arabinose residue distal from the reducing-end residue.
IUPAC name: (3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2R,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](OC[C@H]6O[C@H](OC[C@H]7O[C@H](O[C@H]8[C@H](O)[C@@H](OC[C@H]9OC(O)[C@@H](O)[C@@H]9O)O[C@@H]8CO[C@H]8O[C@H](CO)[C@@H](O)[C@@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][N][Ring2][O][C@@H1][C@@H1][Branch2][O][Ring1][O][C][C@H1][O][C@H1][Branch2][#Branch2][C][O][C][C@H1][O][C@H1][Branch2][Branch2][P][O][C][C@H1][O][C@H1][Branch2][#Branch1][S][O][C][C@H1][O][C@H1][Branch2][=Branch1][#C][O][C][C@H1][O][C@H1][Branch2][Branch1][=C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][O][C@@H1][Ring1][S][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=N][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][#C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][#Branch1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][P][O]
InChI: InChI=1S/C55H90O45/c56-1-12-23(60)38(75)51(88-12)99-43-31(68)14(3-58)90-54(43)85-10-20-29(66)37(74)48(95-20)82-8-18-27(64)35(72)46(93-18)80-6-17-26(63)34(71)47(92-17)81-7-19-28(65)36(73)49(94-19)83-9-21-30(67)40(77)53(96-21)98-42-22(97-50(41(42)78)84-5-16-25(62)33(70)45(79)87-16)11-86-55-44(32(69)15(4-59)91-55)100-52-39(76)24(61)13(2-57)89-52/h12-79H,1-11H2/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45?,46+,47+,48+,49+,50+,51+,52+,53-,54+,55+/m1/s1
Topological polar surface area: 679.0
XLogP: -15.6
The molecule is a member of the class of quinolines that is 7-methoxyquinoline substituted at position 4 by a (6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy group. AMG exhibits antitumour activity, particularly in prostate cancer. It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines, an aromatic ether and a triazolopyridazine.
IUPAC name: 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
SMILES: COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N][=C][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O]
InChI: InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
Topological polar surface area: 74.4
XLogP: 3.1
The molecule is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine.
IUPAC name: 5-[(2R)-1-hexadecoxy-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropan-2-yl]oxy-5-oxopentanoate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C29H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-25-27(39-29(33)21-19-20-28(31)32)26-38-40(34,35)37-24-22-30(2,3)4/h27H,5-26H2,1-4H3,(H-,31,32,34,35)/p-1/t27-/m1/s1
Topological polar surface area: 134.0
XLogP: 7.0
The molecule is a phosphatidylethanolamine 36:3 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-linoleoyl-sn-glycerol-3-phosphoethanolamine. It is a tautomer of a 1-oleoyl-2-linoleyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1
Topological polar surface area: 139.0
XLogP: 12.1
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a palmitoleic acid.
IUPAC name: [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] octadecanoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16,35,38H,3-13,15,17-34H2,1-2H3/b16-14-/t35-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.2
The molecule is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid in which the oxo group is located at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate.
IUPAC name: (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosa-4,7,10,14,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\C=C\C(=O)C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H30O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+
Topological polar surface area: 54.4
XLogP: 5.0
The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 7, 3' and 4' and methoxy groups at positions 3 and 8. Isolated from Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, a dimethoxyflavone and a member of catechols. It derives from a flavone.
IUPAC name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,8-dimethoxychromen-4-one
SMILES: COc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(O)ccc2c1=O
SELFIES: [C][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3
Topological polar surface area: 105.0
XLogP: 2.3
The molecule is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a hydroxymethyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of phenols, a member of benzyl alcohols, a member of xanthones and a methyl ester.
IUPAC name: methyl (4R,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate
SMILES: COC(=O)[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CC=C[C@H]2O
SELFIES: [C][O][C][=Branch1][C][=O][C@][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring1][=C][=C][C][=C][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H14O7/c1-22-15(21)16-9(3-2-4-12(16)19)14(20)13-10(18)5-8(7-17)6-11(13)23-16/h2-6,12,17-19H,7H2,1H3/t12-,16+/m1/s1
Topological polar surface area: 113.0
XLogP: 1.3
The molecule is pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. It has a role as a diuretic and a sodium channel blocker.
IUPAC name: 6-phenylpteridine-2,4,7-triamine
SMILES: N=c1[nH]c2nc(=N)c(-c3ccccc3)nc-2c(N)[nH]1
SELFIES: [N][=C][NH1][C][=N][C][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Branch1][C][N][NH1][Ring2][Ring1][C]
InChI: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
Topological polar surface area: 130.0
XLogP: 1.0
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-Manp-(1->6)-D-Manp.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(24)21-9-13(28)10(25)6(2-22)35-19(9)37-17-15(30)11(26)7(3-23)36-20(17)33-4-8-12(27)14(29)16(31)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18?,19+,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3