introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glycosyloxyflavone that is kaempferol attached to alpha-L-rhamnopyranosyl residues at positions 3 and 7 respectively via glycosidic linkages. It has been isolated from the aerial parts of Vicia faba and Lotus edulis. It has a role as a bone density conservation agent, a hypoglycemic agent, an immunomodulator, an anti-inflammatory agent, an antineoplastic agent, a plant metabolite, an apoptosis inducer and an antidepressant. It is an alpha-L-rhamnoside, a monosaccharide derivative, a dihydroxyflavone, a glycosyloxyflavone and a polyphenol. It derives from a kaempferol.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][O][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
Topological polar surface area: 225.0
XLogP: -0.1
The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the phosphate and carboxy groups of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate.
IUPAC name: (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O1
SELFIES: [O][=C][Branch1][C][O-1][C@][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/p-3/t3-,4+,5+,6+,7+,9-/m0/s1
Topological polar surface area: 223.0
XLogP: -4.1
The molecule is a glucosamine oligosaccharide consisting of 2-acetamido-alpha-D-glucopyranose and 2-acetamido-beta-D-glucopyranose joined together in sequence by a 1->4 glycosidic bond. It is an amino disaccharide, a member of acetamides and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-/m1/s1
Topological polar surface area: 207.0
XLogP: -4.7
The molecule is a phenethylamine alkaloid, a tertiary amine and a terminal acetylenic compound. It is a conjugate base of a selegiline(1+).
IUPAC name: N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
SMILES: C#CCN(C)C(C)Cc1ccccc1
SELFIES: [C][#C][C][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
Topological polar surface area: 3.2
XLogP: 2.8
The molecule is a 2-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 2-oleoyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is a conjugate base of a 2-oleoyl-sn-glycero-3-phosphoserine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@H](N)C(=O)[O-]
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][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)34-21(18-26)19-32-35(30,31)33-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1
Topological polar surface area: 173.0
XLogP: 2.7
The molecule is a dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6. It is a member of piperidones and a dicarboximide.
IUPAC name: piperidine-2,6-dione
SMILES: O=C1CCCC(O)=N1
SELFIES: [O][=C][C][C][C][C][Branch1][C][O][=N][Ring1][#Branch1]
InChI: InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)
Topological polar surface area: 46.2
XLogP: -0.7
The molecule is a bile acid glycine conjugate of deoxycholic acid. It has a role as a human metabolite. It derives from a deoxycholic acid. It is a conjugate acid of a glycodeoxycholate.
IUPAC name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
SMILES: C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
Topological polar surface area: 107.0
XLogP: 4.3
The molecule is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin X. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin X.
IUPAC name: [(1R,2S,4R,5S)-5-azaniumyl-3-hydroxy-2,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]azanium
SMILES: [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [NH3+1][C@@H1][C][C@H1][Branch1][C][NH3+1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C18H34N2O13/c19-4-1-5(20)16(33-18-13(28)11(26)9(24)7(3-22)31-18)14(29)15(4)32-17-12(27)10(25)8(23)6(2-21)30-17/h4-18,21-29H,1-3,19-20H2/p+2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14?,15+,16-,17-,18-/m1/s1
Topological polar surface area: 274.0
XLogP: -6.4
The molecule is a member of the class of xanthenes that is 3-imino-3H-xanthen-6-amine in which both nitrogens are carrying methyl substituents. The hydrochloride is the biological dye 'acridine red 3B'. It has a role as a histological dye. It is a xanthene dye, an imine, an aromatic amine and a secondary amino compound. It is a conjugate base of an acridine red 3B(1+).
IUPAC name: N-methyl-6-methyliminoxanthen-3-amine
SMILES: CN=c1ccc2cc3ccc(NC)cc3oc-2c1
SELFIES: [C][N][=C][C][=C][C][=C][C][=C][C][=C][Branch1][Ring1][N][C][C][=C][Ring1][Branch2][O][C][Ring1][N][=C][Ring1][S]
InChI: InChI=1S/C15H14N2O/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12/h3-9,16H,1-2H3
Topological polar surface area: 33.6
XLogP: 2.3
The molecule is a spirocyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is a diterpene, a spiro compound and a polycyclic olefin.
IUPAC name: (2'R,3aS,3bR,5'R,6aR)-2',4,4,5',6a-pentamethylspiro[2,3,3a,3b,5,6-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]
SMILES: C[C@@H]1CC[C@@H](C)C12CC[C@@H]1C2=C[C@@]2(C)CCC(C)(C)[C@@H]12
SELFIES: [C][C@@H1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][C@@H1][C][Ring1][Branch1][=C][C@@][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][Ring1][Branch2]
InChI: InChI=1S/C20H32/c1-13-6-7-14(2)20(13)9-8-15-16(20)12-19(5)11-10-18(3,4)17(15)19/h12-15,17H,6-11H2,1-5H3/t13-,14-,15-,17-,19-/m1/s1
Topological polar surface area: 0.0
XLogP: 6.7
The molecule is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, a mthyl group at position 5 and methylidene groups at positions 3 and 8 (the 3aR,4aR,5R,7aS,9aS stereoisomer). Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
IUPAC name: (3aS,5aS,8R,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
SMILES: C=C1C(=O)O[C@H]2CC(=C)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][C][=Branch1][C][=C][C@H1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Ring1][#Branch1][C][C@H1][Ring1][P][Ring1][=N]
InChI: InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15-/m1/s1
Topological polar surface area: 46.5
XLogP: 1.8
The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1
Topological polar surface area: 286.0
XLogP: 14.1
The molecule is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cytidine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cytidine 2'-phosphate.
IUPAC name: [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch1][C][O-1][=N][Ring2][Ring1][Ring2]
InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 181.0
XLogP: -3.4
The molecule is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate, a S-conjugate and a dipeptide. It derives from a L-cysteinylglycine. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine zwitterion.
IUPAC name: 2-[[(2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetic acid
SMILES: N[C@@H](CS/C(Cc1ccccc1)=N\O)C(O)=NCC(=O)O
SELFIES: [N][C@@H1][Branch1][P][C][S][/C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][\O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/b16-11-/t10-/m0/s1
Topological polar surface area: 150.0
XLogP: -1.7
The molecule is dianion of 1-deoxy-D-xylulose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1-deoxy-D-xylulose 5-phosphate.
IUPAC name: [(2R,3S)-2,3-dihydroxy-4-oxopentyl] phosphate
SMILES: CC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1
Topological polar surface area: 130.0
XLogP: -3.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-hydroxybenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 2-hydroxybenzoyl-AMP.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-hydroxybenzoyl) phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/p-1/t10-,12-,13-,16-/m1/s1
Topological polar surface area: 215.0
XLogP: -1.2
The molecule is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucarate. It derives from a D-glucarate(2-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucarate(1-).
IUPAC name: (2R,3S)-2,3-dihydroxy-5-oxohexanedioate
SMILES: O=C([O-])C(=O)C[C@H](O)[C@@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1
Topological polar surface area: 138.0
XLogP: -0.8
The molecule is a chlorobenzoate that is the conjugate base of 4-chlorobenzoic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoate. It is a conjugate base of a 4-chlorobenzoic acid.
IUPAC name: 4-chlorobenzoate
SMILES: O=C([O-])c1ccc(Cl)cc1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1
Topological polar surface area: 40.1
XLogP: 3.3
The molecule is a member of the class of prostaglandins G that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroperoxy substituent at the 15S-position. It is a prostaglandins G, a peroxol and an olefinic compound. It is a conjugate acid of a prostaglandin G3(1-).
IUPAC name: (Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILES: CC/C=C\C[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2)OO
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch2][Ring1][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Ring1][=C][O][O][Ring1][Branch1][O][O]
InChI: InChI=1S/C20H30O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h3-4,6-7,12-13,15-19,23H,2,5,8-11,14H2,1H3,(H,21,22)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 85.2
XLogP: 3.2
The molecule is a carboxylic ester obtained by formal condensation between 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic ether, a nitrile, an organochlorine compound, an organofluorine compound and a cyclopropanecarboxylate ester. It derives from a 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid.
IUPAC name: [cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILES: CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
SELFIES: [C][C][Branch1][C][C][C][Branch1][=C][/C][=C][Branch1][C][\Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
InChI: InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-
Topological polar surface area: 59.3
XLogP: 6.1
The molecule is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-tryptophanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a bacterial metabolite, an environmental contaminant and a xenobiotic.
IUPAC name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES: C=C1C(O)=N[C@H](C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C(=O)O)[C@H](C)C(O)=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(O)=N[C@@H](C(=O)O)CCC(=O)N1C
SELFIES: [C][=C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#Branch2][/C][=C][/C][Branch1][C][C][=C][/C@H1][Branch1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][Branch2][C]
InChI: InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1
Topological polar surface area: 295.0
XLogP: 5.2
The molecule is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine. The major species at pH 7.3. It is a conjugate base of a N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine.
IUPAC name: 5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-2,5-dioxopentanoate
SMILES: CC[C@H](N=C([O-])CCC(=O)C(=O)O)C(O)=NCC(=O)[O-]
SELFIES: [C][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C11H16N2O7/c1-2-6(10(18)12-5-9(16)17)13-8(15)4-3-7(14)11(19)20/h6H,2-5H2,1H3,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-2/t6-/m0/s1
Topological polar surface area: 156.0
XLogP: 0.0
The molecule is an antibiotic produced by Penicillium frequentans Westling. It has a role as a Penicillium metabolite. It is a carbocyclic antibiotic and a hydroxycyclohexanone.
IUPAC name: (1R,3R,4R)-6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde
SMILES: CCC/C=C/C=C/C1C[C@@H](O)[C@@H](O)C(=O)[C@H]1C=O
SELFIES: [C][C][C][/C][=C][/C][=C][/C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C@H1][Ring1][=Branch2][C][=O]
InChI: InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10?,11-,12+,14+/m0/s1
Topological polar surface area: 74.6
XLogP: 1.3
The molecule is trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups. It has a role as a cofactor. It is a conjugate base of a pyrroloquinoline quinone.
IUPAC name: 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
SMILES: O=C([O-])c1cc(C(=O)[O-])c2c(n1)C(=O)C(=O)c1cc(C(=O)[O-])[nH]c1-2
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=Branch1][Ring2][=N][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][C][=Ring1][Branch2][Ring1][#C]
InChI: InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3
Topological polar surface area: 183.0
XLogP: 1.9
The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A53. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A53.
IUPAC name: (1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Ring1][O][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,17-,18+,19-,20-/m0/s1
Topological polar surface area: 101.0
XLogP: 3.5