introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin B(1-).
IUPAC name: (4S,6S,7R)-8-(carbamoyloxymethyl)-7-hydroxy-5,12-dimethyl-10-oxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),8,11-triene-11,13-diolate
SMILES: CC1=C([O-])C(=O)C2=C(COC(=N)O)[C@@]3(O)[C@@H]4[C@H](CN3C2=C1[O-])N4C
SELFIES: [C][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C@@][Branch1][C][O][C@@H1][C@H1][Branch1][=N][C][N][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][Ring2][O-1][N][Ring1][Branch2][C]
InChI: InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h7,13,19-20,23H,3-4H2,1-2H3,(H2,16,22)/p-2/t7-,13-,15+,17?/m0/s1
Topological polar surface area: 142.0
XLogP: -0.9
The molecule is a phytoceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It is a N-acylphytosphingosine and a N-stearoyl-sphingoid base.
IUPAC name: N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1
Topological polar surface area: 89.8
XLogP: 13.3
The molecule is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
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][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/t31-/m1/s1
Topological polar surface area: 119.0
XLogP: 11.9
The molecule is pentaanion of 2,3-didehydropimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 2,3-didehydropimeloyl-CoA.
IUPAC name: 7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=CCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1
Topological polar surface area: 440.0
XLogP: -4.7
The molecule is an oxo dicarboxylic acid that is (Z)-2-hexenedioic acid in which the hydrogens at position 5 are substituted by an oxo group. It derives from a 2-hexenedioic acid. It is a conjugate acid of a (Z)-5-oxohex-2-enedioate.
IUPAC name: (Z)-5-oxohex-2-enedioic acid
SMILES: O=C(O)/C=C\CC(=O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][\C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1-
Topological polar surface area: 91.7
XLogP: -0.4
The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens of the amino group is replaced by a 4-methylbenzyl group. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is an aminobenzoic acid and a secondary amino compound. It derives from an anthranilic acid.
IUPAC name: 2-[(4-methylphenyl)methylamino]benzoic acid
SMILES: Cc1ccc(CNc2ccccc2C(=O)O)cc1
SELFIES: [C][C][=C][C][=C][Branch1][S][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][P]
InChI: InChI=1S/C15H15NO2/c1-11-6-8-12(9-7-11)10-16-14-5-3-2-4-13(14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
Topological polar surface area: 49.3
XLogP: 4.0
The molecule is a proanthocyanidin isolated from the bark of Cinnamomum cassia. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.
IUPAC name: (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)c2c(c3c1O[C@]1(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c4[C@H]3[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][#C][C][=C][Ring1][#Branch1][O][C@][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring2][O][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][Ring1][#C]
InChI: InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44+,45-,46+,51+,52+,53+,54+,55+,59+,60-/m0/s1
Topological polar surface area: 431.0
XLogP: 4.3
The molecule is an organic heterotricyclic compound that is 4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a metabolite of the synthetic musk galaxolide. It has a role as a marine xenobiotic metabolite. It is a member of isochromenes, an organic heterotricyclic compound and a delta-lactone.
IUPAC name: 4,6,6,7,8,8-hexamethyl-4,7-dihydro-3H-cyclopenta[g]isochromen-1-one
SMILES: CC1COC(=O)c2cc3c(cc21)C(C)(C)C(C)C3(C)C
SELFIES: [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][Ring1][#Branch2][Branch1][C][C][C]
InChI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
Topological polar surface area: 26.3
XLogP: 5.0
The molecule is a 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group. It has a role as an Escherichia coli metabolite. It is a 4-hydroxy monocarboxylic acid, a 2-hydroxy monocarboxylic acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a (-)-quinic acid. It is a conjugate acid of a 3-dehydroquinate.
IUPAC name: (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
SMILES: O=C1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
SELFIES: [O][=C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
Topological polar surface area: 115.0
XLogP: -2.4
The molecule is a quinic acid that is (-)-quinic acid acylated at positions 1 and 5 by caffeoyl and feruloyl groups respectively. It is a polyphenol and a quinic acid. It derives from a (-)-quinic acid, a trans-caffeic acid and a ferulic acid.
IUPAC name: (1R,3R,4S,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILES: COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/c3ccc(O)c(O)c3)(C(=O)O)C[C@@H](O)[C@@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Ring2][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O][=C][C][=C][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)4-8-22(31)37-21-13-26(25(34)35,12-19(30)24(21)33)38-23(32)9-5-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1
Topological polar surface area: 200.0
XLogP: 1.9
The molecule is a divalent inorganic anion obtained by removal of two protons from antimonic acid. It is an antimony oxoanion and a divalent inorganic anion. It is a conjugate base of an antimonate(1-). It is a conjugate acid of an antimonate(3-).
IUPAC name: hydrogen stiborate
SMILES: [O-].[O-].[OH-].[O].[Sb+]
SELFIES: [O-1].[O-1].[OH1-1].[OH0].[Sb+1]
InChI: InChI=1S/H2O.3O.Sb/h1H2;;;;/q;;2*-1;+1/p-1
Topological polar surface area: 83.4
The molecule is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 10. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10-HPO(6,8,12)TrE(1-).
IUPAC name: (6Z,8E,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoic acid
SMILES: CCCCC/C=C\CC(/C=C/C=C\CCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C][Branch1][=C][/C][=C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/b9-6-,11-8-,15-12+
Topological polar surface area: 66.8
XLogP: 4.8
The molecule is a phosphatidylcholine O-40:6 in which the alkyl and the acyl groups at positions 1 and 2 are octadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-40:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl 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](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
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][Branch1][C][O][C][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][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35-/t47-/m1/s1
Topological polar surface area: 94.1
XLogP: 14.0
The molecule is a hydrochloride salt that is obtained by reaction of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine with one equivalent of hydrogen chloride. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It contains a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+).
IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride
SMILES: COc1cccc(OC)c1OCCNCC1COc2ccccc2O1.Cl
SELFIES: [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2].[Cl]
InChI: InChI=1S/C19H23NO5.ClH/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14;/h3-9,14,20H,10-13H2,1-2H3;1H
Topological polar surface area: 58.2
The molecule is a metalloporphyrin having nickel as the central metal atom; an intermediate in the biosynthesis of coenzyme F430 in methanogenic bacteria. It has a role as a bacterial metabolite. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a 15,17(3)-seco-F430-17(3)-acid(6-).
IUPAC name: 3-[(1R,3S,4S,5S,8R,9S,10S,12Z,14S,15S,16Z,19S,20S)-5-(2-amino-2-oxoethyl)-4,14,19-tris(2-carboxyethyl)-9,15-bis(carboxymethyl)-5,20-dimethyl-22-oxo-23,24,26,27-tetraza-25-azanidahexacyclo[16.5.1.13,6.18,11.113,16.01,20]heptacosa-6(27),11(26),12,16,18(24)-pentaen-10-yl]propanoic acid;nickel
SMILES: C[C@@]12CC(O)=N[C@@]13C[C@@H]1N=C(C[C@H]4N=C(C=C5NC(=CC(=N3)[C@H]2CCC(=O)O)[C@@H](CC(=O)O)[C@@H]5CCC(=O)O)[C@@H](CCC(=O)O)[C@@H]4CC(=O)O)[C@@](C)(CC([NH-])=O)[C@@H]1CCC(=O)O.[Ni]
SELFIES: [C][C@@][C][C][Branch1][C][O][=N][C@@][Ring1][=Branch1][C][C@@H1][N][=C][Branch2][=Branch1][=Branch2][C][C@H1][N][=C][Branch2][Ring2][=C][C][=C][N][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][S][C@H1][Ring2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][NH1-1][=O][C@@H1][Ring2][Ring2][P][C][C][C][=Branch1][C][=O][O].[Ni]
InChI: InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30H,3-12,15-18H2,1-2H3,(H10,43,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-1/t19-,20-,21-,22-,23+,24+,28+,30-,40-,41-,42-;/m0./s1
Topological polar surface area: 334.0
The molecule is a steroid acid consisting of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene having a carboxy group at the 4-position. It is a steroid acid, a 3beta-hydroxy steroid and a hydroxy monocarboxylic acid. It is a conjugate acid of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate. It derives from a hydride of a 5alpha-cholestane.
IUPAC name: (3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C(=O)O)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@@H1][C@][Branch1][C][C][Branch2][Ring1][C][C][C][C@H1][Branch1][C][O][C@@][Ring1][Branch2][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1
Topological polar surface area: 57.5
XLogP: 8.4
The molecule is a hexacyclic triterpenoid with formula C30H46O5, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a gamma-lactone, a monocarboxylic acid and an organic heterohexacyclic compound.
IUPAC name: (1S,2R,5S,8R,10R,11S,14R,15S,19S,22R,23R)-2,5,8,11,14,22-hexamethyl-21-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.019,23]pentacosane-8-carboxylic acid
SMILES: C[C@H]1C(=O)O[C@@H]2OCC[C@H]3[C@]4(C)CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]5(C)[C@H]4CC[C@]213
SELFIES: [C][C@H1][C][=Branch1][C][=O][O][C@@H1][O][C][C][C@H1][C@][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring2][C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C30H46O5/c1-18-22(31)35-24-30(18)9-7-19-27(4,20(30)8-16-34-24)13-15-29(6)21-17-26(3,23(32)33)11-10-25(21,2)12-14-28(19,29)5/h18-21,24H,7-17H2,1-6H3,(H,32,33)/t18-,19-,20-,21+,24-,25+,26+,27+,28+,29-,30-/m0/s1
Topological polar surface area: 72.8
XLogP: 7.3
The molecule is a methanesulfonate (mesylate) salt prepared from equimolar amounts of lomitapide and methanesulfonic acid. Used as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It contains a lomitapide(1+).
IUPAC name: methanesulfonic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide
SMILES: CS(=O)(=O)O.OC(=NC1CCN(CCCCC2(C(O)=NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O].[O][C][=Branch2][Branch1][=Branch1][=N][C][C][C][N][Branch2][Ring2][=Branch2][C][C][C][C][C][Branch1][#C][C][Branch1][C][O][=N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C39H37F6N3O2.CH4O3S/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45;1-5(2,3)4/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49);1H3,(H,2,3,4)
Topological polar surface area: 124.0
The molecule is a hydrochloride salt obtained by reaction of 2-methyl-6-(phenylethynyl)pyridine with one equivalent of hydrochloric acid. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has a role as a metabotropic glutamate receptor antagonist and an anxiolytic drug. It contains a 2-methyl-6-(phenylethynyl)pyridinium(1+).
IUPAC name: 2-methyl-6-(2-phenylethynyl)pyridine;hydrochloride
SMILES: Cc1cccc(C#Cc2ccccc2)n1.Cl
SELFIES: [C][C][=C][C][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C].[Cl]
InChI: InChI=1S/C14H11N.ClH/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13;/h2-9H,1H3;1H
Topological polar surface area: 12.9
The molecule is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary alcohol. It derives from a vindoline. It is a conjugate base of a deacetoxyvindolinium(1+).
IUPAC name: methyl (1R,9R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@@][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][C][C][C@H1][Ring1][N][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch2][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22+,23+/m0/s1
Topological polar surface area: 62.2
XLogP: 2.8
The molecule is a sulfone that is diphenylsulfone in which one of the phenyl groups is substituted by chlorine at position 4, while the other is substituted by a chlorine at positions 2, 4, and 5. It is an organochlorine acaricide, a trichlorobenzene, a sulfone and a member of monochlorobenzenes.
IUPAC name: 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene
SMILES: O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl
SELFIES: [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H
Topological polar surface area: 42.5
XLogP: 5.1
The molecule is a hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (-)-quinate. It is a conjugate base of a 3-dehydroquinic acid.
IUPAC name: (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate
SMILES: O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O
SELFIES: [O][=C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1
Topological polar surface area: 118.0
XLogP: -1.7
The molecule is a dihydroxyacetophenone that is ethanone substituted by a hydroxy group at position 2 and a 4-hydroxyphenyl group at position 1. It is a member of phenols, a primary alpha-hydroxy ketone and a dihydroxyacetophenone.
IUPAC name: 2-hydroxy-1-(4-hydroxyphenyl)ethanone
SMILES: O=C(CO)c1ccc(O)cc1
SELFIES: [O][=C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2
Topological polar surface area: 57.5
XLogP: 0.9
The molecule is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and methoxy groups respectively. It has a role as a breast cancer resistance protein inhibitor. It is a dipeptide, a member of indoles, a pyrrolopyrazine, an aromatic ether and an indole alkaloid. It derives from a brevianamide F.
IUPAC name: (3S,8aS)-3-[[6-methoxy-2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: COc1ccc2c(C[C@@H]3N=C(O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C@@H1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][NH1][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/t19-,20-/m0/s1
Topological polar surface area: 74.4
XLogP: 3.4