introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic sodium salt resulting from the formal condensation of Congo corinth (acid form) with two equivalents of sodium hydroxide. A histological dye used to stain frozen sections for rapid diagnosis and to demonstrate amuloid. It has a role as a fluorochrome and a histological dye. It contains a Congo corinth(2-).
IUPAC name: disodium;4-amino-3-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate
SMILES: Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4[O-])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
SELFIES: [N][C][=C][Branch2][Branch1][=Branch1][N][=N][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][O-1][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring2][Ring2][=N][Ring1][=Branch1].[Na+1].[Na+1]
InChI: InChI=1S/C32H23N5O7S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)36-34-21-13-9-19(10-14-21)20-11-15-22(16-12-20)35-37-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)38;;/h1-18,38H,33H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
Topological polar surface area: 227.0
The molecule is a member of the class of 1,2,4-triazines that is 4,5-dihydro-1,2,4-triazin-3(2H)-one substituted by a methyl group at position 6 and a (pyridin-3-ylmethylidene)amino group at position 4. It has a role as an antifeedant, an environmental contaminant, a xenobiotic and a TRPV channel modulator. It is a member of 1,2,4-triazines and a member of pyridines.
IUPAC name: 6-methyl-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
SMILES: CC1=NN=C(O)N(/N=C/c2cccnc2)C1
SELFIES: [C][C][=N][N][=C][Branch1][C][O][N][Branch1][O][/N][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C]
InChI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
Topological polar surface area: 70.0
XLogP: 0.0
The molecule is an organic anion resulting from the deprotonation of both of the carboxy groups of 1,3-dicarboxyurea. The major species at pH 7.3. It is a conjugate base of a 1,3-dicarboxyurea.
IUPAC name: N-(carboxylatocarbamoyl)carbamate
SMILES: O=C([O-])N=C([O-])NC(=O)O
SELFIES: [O][=C][Branch1][C][O-1][N][=C][Branch1][C][O-1][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4N2O5/c6-1(4-2(7)8)5-3(9)10/h(H,7,8)(H,9,10)(H2,4,5,6)/p-2
Topological polar surface area: 121.0
XLogP: 0.8
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxystearic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxystearoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctadecanethioate
SMILES: CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(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
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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][O]
InChI: InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27-,28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 409.0
XLogP: 1.4
The molecule is an 8,9-EET(1-) that is the conjugate base of (8R,9S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8R,9S)-EET. It is an enantiomer of an (8S,9R)-EET(1-).
IUPAC name: (Z)-7-[(2R,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate
SMILES: CCCCC/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C@@H1][O][C@@H1][Ring1][Ring1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-/t18-,19+/m0/s1
Topological polar surface area: 52.7
XLogP: 6.1
The molecule is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 16-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1C[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C@@H1][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@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23-,24+/m1/s1
Topological polar surface area: 160.0
XLogP: 1.8
The molecule is an isocyanate composed of a benzene ring bearing a single isocyanato substituent. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of benzenes.
IUPAC name: isocyanatobenzene
SMILES: O=C=Nc1ccccc1
SELFIES: [O][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
Topological polar surface area: 29.4
XLogP: 2.7
The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a N-acylsphingosine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1
Topological polar surface area: 69.6
XLogP: 13.9
The molecule is an organofluorine compound that is tributylamine in which all the hydrogens have been replaced by fluorine atoms. It has a role as a member of greenhouse gas, a solvent and a blood substitute. It derives from a tributylamine.
IUPAC name: 1,1,2,2,3,3,4,4,4-nonafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine
SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][N][Branch2][Ring1][=C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33
Topological polar surface area: 3.2
XLogP: 9.9
The molecule is an oxo dicarboxylic acid that is pimelic acid carrying a single oxo substituent at position 2. It derives from a pimelic acid. It is a conjugate acid of a 2-oxopimelate(2-).
IUPAC name: 2-oxoheptanedioic acid
SMILES: O=C(O)CCCCC(=O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)
Topological polar surface area: 91.7
XLogP: -0.2
The molecule is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.
IUPAC name: (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(N=C(O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12
SELFIES: [C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch1][C][O][O][C@@][Branch1][C][C][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring2][Ring2][Ring2][Ring1][N]
InChI: InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1
Topological polar surface area: 118.0
XLogP: 1.8
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a cyclodepsipeptide, an organobromine compound and a member of indoles.
IUPAC name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-10-ethyl-4-(4-hydroxyphenyl)-8,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES: CC[C@@H]1N=C(O)[C@@H](C)C/C(C)=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O
SELFIES: [C][C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][/C][Branch1][C][C][=C][/C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring2][=N][=O]
InChI: InChI=1S/C37H47BrN4O6/c1-7-29-37(47)42(6)32(19-28-27-10-8-9-11-30(27)39-34(28)38)36(46)41-31(25-12-14-26(43)15-13-25)20-33(44)48-24(5)18-22(3)16-21(2)17-23(4)35(45)40-29/h8-16,22-24,29,31-32,39,43H,7,17-20H2,1-6H3,(H,40,45)(H,41,46)/b21-16+/t22-,23-,24-,29-,31+,32+/m0/s1
Topological polar surface area: 141.0
XLogP: 6.2
The molecule is a benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare. It has a role as a nicotinic antagonist, a muscle relaxant and a drug allergen. It derives from a hydride of a tubocuraran.
IUPAC name: (1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol
SMILES: COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][#C][N][Branch1][C][C][C][C][Ring2][Ring2][Ring2][C][C][N+1][Ring2][Ring1][#Branch2][Branch1][C][C][C]
InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1
Topological polar surface area: 80.6
XLogP: 6.0
The molecule is an N-acetylglycinate salt resulting from the reaction of diminazene with 2 mol eq. of N-acetylglycine. It has a role as an antiparasitic agent and a trypanocidal drug. It contains a diminazene(2+).
IUPAC name: 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide
SMILES: CC(O)=NCC(=O)O.CC(O)=NCC(=O)O.N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O].[C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O].[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][=N][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H15N7.2C4H7NO3/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;2*1-3(6)5-2-4(7)8/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2*2H2,1H3,(H,5,6)(H,7,8)
Topological polar surface area: 269.0
The molecule is a C19-gibberellin obtained by formal dehydrogenation across the 2,3-position of gibberellin A9. It has a role as a mouse metabolite. It is a C19-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A9.
IUPAC name: (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@@][C][C][=C][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch2][C@H1][Ring1][#Branch2][C@@H1][Ring1][P][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1
Topological polar surface area: 63.6
XLogP: 2.7
The molecule is an adenosine bisphosphate having two monophosphate groups at the 3'- and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an adenosine 3',5'-bismonophosphate(4-).
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][S][O]
InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 233.0
XLogP: -4.6
The molecule is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 24 and 25 , a carboxylic acid at position 21 and an oxo grouo at position 3 (the 24S stereoisomer). Isolated from the fruit bodies of Fomitopsis pinicola, it exhibits antiinflammatory activity against cylooxygenase-1 (COX-1) and cylooxygenase-2 (COX-2). It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tetracyclic triterpenoid, an oxo monocarboxylic acid and a diol. It derives from a hydride of a lanostane.
IUPAC name: (2R,5S)-5,6-dihydroxy-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
SMILES: CC(C)(O)[C@@H](O)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@][Ring1][#Branch2][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C30H48O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22,24,32,35H,8-17H2,1-7H3,(H,33,34)/t18-,19-,22+,24+,28-,29-,30+/m1/s1
Topological polar surface area: 94.8
XLogP: 4.9
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methyl group at position 8. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It derives from a (2S)-flavanone.
IUPAC name: (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
SMILES: Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O
SELFIES: [C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N][=O]
InChI: InChI=1S/C16H14O5/c1-8-11(18)6-12(19)15-13(20)7-14(21-16(8)15)9-4-2-3-5-10(9)17/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Topological polar surface area: 87.0
XLogP: 2.8
The molecule is a glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide. It has a role as a hapten. It is a glycopeptide and a butyrate ester.
IUPAC name: (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R)-5-acetamido-2-(butanoyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
SMILES: CCCC(=O)OC[C@H]1OC(O)[C@H](N=C(C)O)[C@@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)ON2C(=O)C3C4C=CC(C4)C3C2=O)C(=N)O)[C@@H]1O
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch2][Branch1][#Branch2][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O][C][=Branch1][C][=N][O][C@@H1][Ring2][Ring2][O][O]
InChI: InChI=1S/C32H45N5O14/c1-5-6-20(39)48-12-19-25(41)26(24(32(47)50-19)35-15(4)38)49-14(3)29(44)34-13(2)28(43)36-18(27(33)42)9-10-21(40)51-37-30(45)22-16-7-8-17(11-16)23(22)31(37)46/h7-8,13-14,16-19,22-26,32,41,47H,5-6,9-12H2,1-4H3,(H2,33,42)(H,34,44)(H,35,38)(H,36,43)/t13-,14+,16?,17?,18+,19+,22?,23?,24+,25+,26+,32?/m0/s1
Topological polar surface area: 279.0
XLogP: -2.3
The molecule is an amino-acid betaine that is trans-4-hydroxy-L-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has a role as a plant metabolite. It is an amino-acid betaine, a secondary alcohol and a pyrrolidine alkaloid. It derives from a trans-4-hydroxy-L-proline zwitterion.
IUPAC name: (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILES: C[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Topological polar surface area: 60.4
XLogP: 0.1
The molecule is dianion of nicotinic acid D-ribonucleotide arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid D-ribonucleotide.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILES: O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][N+1][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1
Topological polar surface area: 166.0
XLogP: -2.3
The molecule is a pyridine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a nitroso compound, a sulfonamide and a member of pyridines. It derives from a sulfanilamide.
IUPAC name: 4-nitroso-N-pyridin-2-ylbenzenesulfonamide
SMILES: O=Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
SELFIES: [O][=N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C11H9N3O3S/c15-13-9-4-6-10(7-5-9)18(16,17)14-11-3-1-2-8-12-11/h1-8H,(H,12,14)
Topological polar surface area: 96.9
XLogP: 0.1
The molecule is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.
IUPAC name: [(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3COS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][#Branch2][O][C@H1][C@H1][Branch2][Ring1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C18H32O21S2/c1-4-7(19)9(21)13(25)17(35-4)39-15-10(22)8(20)5(2-33-40(27,28)29)37-18(15)38-14-6(3-34-41(30,31)32)36-16(26)12(24)11(14)23/h4-26H,2-3H2,1H3,(H,27,28,29)(H,30,31,32)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1
Topological polar surface area: 352.0
XLogP: -7.1
The molecule is a perfluoroalkanesulfonic acid that is butane-1-sulfonic acid in which all of the hydrogens of the butyl group have been replaced by fluorines. It has a role as a surfactant.
IUPAC name: 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
Topological polar surface area: 62.8
XLogP: 2.3
The molecule is a C20-gibberellin, initially identified in Lupinus luteus, that is gibberellin A12 in which extra hydroxy substituents are present at the 2beta- and 7alpha-positions. It has a role as a plant metabolite. It is a C20-gibberellin and a dicarboxylic acid. It derives from a gibberellin A12.
IUPAC name: (1S,2S,3S,4S,5S,8S,9S,12S)-5,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CC[C@H](O)[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@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O6/c1-10-8-19-9-20(10,26)7-4-11(19)17(2)6-5-12(21)18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1
Topological polar surface area: 115.0
XLogP: 1.4