introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA oxoanion that results from the removal of four protons from the phosphate groups of fluoroacetyl-CoA. Protonated to pH 7.3. It is a conjugate base of a fluoroacetyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(2-fluoroacetyl)sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
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)CF
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][F]
InChI: InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t12-,16-,17-,18+,22-/m1/s1
Topological polar surface area: 400.0
XLogP: -5.6
The molecule is an organosulfonate salt obtained by combining nintedanib with one molar equivalent of ethanesulfonic acid. A kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an angiogenesis inhibitor, an antineoplastic agent, a fibroblast growth factor receptor antagonist, a tyrosine kinase inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a nintedanib(1+).
IUPAC name: ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILES: CCS(=O)(=O)O.COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
SELFIES: [C][C][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=C][C][=Branch2][Ring2][C][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][NH1][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C31H33N5O4.C2H6O3S/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-2-6(3,4)5/h4-14,19,33,38H,15-18,20H2,1-3H3;2H2,1H3,(H,3,4,5)
Topological polar surface area: 164.0
The molecule is a secondary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
IUPAC name: 1-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol
SMILES: CC1=CCC(C2=CCC(C(C)O)CC2)C1(C)C
SELFIES: [C][C][=C][C][C][Branch1][S][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][O][C][C][Ring1][=Branch2][C][Ring1][=C][Branch1][C][C][C]
InChI: InChI=1S/C16H26O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,12-13,15,17H,6-7,9-10H2,1-4H3
Topological polar surface area: 20.2
XLogP: 3.3
The molecule is a member of the class of xanthones that is methyl (1S)-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a member of phenols, a secondary alcohol and a methyl ester.
IUPAC name: methyl (1R,2R)-2,8-dihydroxy-6-methyl-9-oxo-1,2-dihydroxanthene-1-carboxylate
SMILES: COC(=O)[C@@H]1c2c(oc3cc(C)cc(O)c3c2=O)C=C[C@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][C@H1][Ring1][P][O]
InChI: InChI=1S/C16H14O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,8,13,17-18H,1-2H3/t8-,13+/m1/s1
Topological polar surface area: 93.1
XLogP: 2.2
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from a (5Z,8Z,11Z)-icosatrienoic acid and an alpha-linolenic acid.
IUPAC name: [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
SELFIES: [C][C][/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][C][C]
InChI: InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24,28,30,39,42H,3-5,7,9-11,13,15-16,20,23,25-27,29,31-38H2,1-2H3/b8-6-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1
Topological polar surface area: 72.8
XLogP: 12.7
The molecule is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It derives from a uracil.
IUPAC name: 1,3-dimethylpyrimidine-2,4-dione
SMILES: Cn1ccc(=O)n(C)c1=O
SELFIES: [C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O]
InChI: InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
Topological polar surface area: 40.6
XLogP: -0.5
The molecule is an amino trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-alpha-D-galactopyranosyl groups, respectively. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-alpha-D-Galp.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-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](O)[C@@H](CO)O[C@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[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][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][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][#C][O]
InChI: InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18-,19+,20-/m0/s1
Topological polar surface area: 257.0
XLogP: -5.3
The molecule is the R-enantiomer of 2-hydroxy-3-methylbutyric acid. It derives from a D-valine. It is a conjugate acid of a (R)-2-hydroxy-3-methylbutyrate. It is an enantiomer of a (S)-2-hydroxy-3-methylbutyric acid.
IUPAC name: (2R)-2-hydroxy-3-methylbutanoic acid
SMILES: CC(C)[C@@H](O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1
Topological polar surface area: 57.5
XLogP: 0.5
The molecule is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of nonan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from a nonan-1-ol.
IUPAC name: nonyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C25H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25(26)27-24-22-20-18-10-8-6-4-2/h3-24H2,1-2H3
Topological polar surface area: 26.3
XLogP: 11.4
The molecule is a tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine. It has a role as an osmolyte, a metabolite and an Escherichia coli metabolite. It derives from a trimethylamine.
IUPAC name: N,N-dimethylmethanamine oxide
SMILES: C[N+](C)(C)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][O-1]
InChI: InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
Topological polar surface area: 18.1
XLogP: -0.3
The molecule is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxygondoic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxygondoic acid.
IUPAC name: (Z)-2-hydroxyicos-11-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCCC(O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23/h9-10,19,21H,2-8,11-18H2,1H3,(H,22,23)/p-1/b10-9-
Topological polar surface area: 60.4
XLogP: 8.3
The molecule is azobenzene carrying a single sulfonate substituent at the para-position. It is an arenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a p-azobenzenesulfonate.
IUPAC name: 4-phenyldiazenylbenzenesulfonic acid
SMILES: O=S(=O)(O)c1ccc(N=Nc2ccccc2)cc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)
Topological polar surface area: 87.5
XLogP: 2.8
The molecule is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.
IUPAC name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CO/N=C(\C([O-])=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1
SELFIES: [C][O][/N][=C][Branch2][Ring2][Branch1][\C][Branch1][C][O-1][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][S][C@H1][Ring1][P][Ring1][=C][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1]
InChI: InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1
Topological polar surface area: 230.0
XLogP: -0.7
The molecule is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol A 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol A 3-O-beta-glucuronide.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][C][C][C@H1][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Ring1][#Branch1][C][C][C@@][Ring2][Ring1][O][Branch1][C][C][C@][Ring2][Ring1][S][Branch1][C][C][C][C][C@@][Ring2][Ring2][Branch1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/p-1/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1
Topological polar surface area: 180.0
XLogP: 4.5
The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0).
IUPAC name: [(2R,3S,4S,5S,6S)-6-[(1R,2R,3S,4R,5S,6S)-3-[[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecoxy]-oxidophosphoryl]oxy-2,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O[C@@H]2O[C@H](COP(=O)(O)OC3[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[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][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O-1][=N][C@@H1][Branch2][#Branch1][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][Ring2][O][C@@H1][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][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/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-55(76)51(72)52(73)58(57(60)78)87-62-56(77)47(68)46(67)44(86-62)40-85-91(82,83)88-59-53(74)49(70)48(69)50(71)54(59)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/p-2/t41-,42+,43?,44+,45-,46+,47-,48?,49-,50+,51-,52-,53+,54+,55+,56-,57+,58+,59?,60-,62-/m0/s1
Topological polar surface area: 468.0
XLogP: 7.0
The molecule is a tetradecanoate ester (myristate ester) resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of tetradecan-1-ol (myristyl alcohol). Used as an emollient. It has a role as an algal metabolite. It is a wax ester and a tetradecanoate ester. It derives from a tetradecan-1-ol.
IUPAC name: tetradecyl tetradecanoate
SMILES: CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
Topological polar surface area: 26.3
XLogP: 13.0
The molecule is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with amoxicilloyl groups. It is a random copolymer, a thiazolidinemonocarboxylic acid, a polypeptide and an amino acid amide. It derives from an amoxicillin.
IUPAC name: (2R,4S)-2-[2-[[(5R)-5-amino-5-carboxypentyl]amino]-1-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;(2R)-2,6-diaminohexanoic acid
SMILES: CC1(C)S[C@H](C(N=C(O)[C@H](N)c2ccc(O)cc2)C(O)=NCCCC[C@@H](N)C(=O)O)N[C@H]1C(=O)O.NCCCC[C@@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring2][O][C][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][C@H1][Ring2][Ring1][#C][C][=Branch1][C][=O][O].[N][C][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H33N5O7S.C6H14N2O2/c1-22(2)16(21(33)34)27-19(35-22)15(18(30)25-10-4-3-5-13(23)20(31)32)26-17(29)14(24)11-6-8-12(28)9-7-11;7-4-2-1-3-5(8)6(9)10/h6-9,13-16,19,27-28H,3-5,10,23-24H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)(H,33,34);5H,1-4,7-8H2,(H,9,10)/t13-,14-,15?,16+,19-;5-/m11/s1
Topological polar surface area: 332.0
The molecule is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)([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][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-1]
InChI: InChI=1S/C39H75O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,38H,3-17,19,21-32,34,36-37H2,1-2H3,(H2,41,42,43)/p-2/b20-18-,35-33-/t38-/m1/s1
Topological polar surface area: 108.0
XLogP: 14.6
The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexacosanoic acid. It is a hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 2-hydroxyhexacosanoic acid. It is a conjugate acid of a 2-hydroxyhexacosanoyl-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] 2-hydroxyhexacosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=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][C][C][C][C][C][C][C][C][C][Branch1][C][O][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/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(55)46(60)76-30-29-49-37(56)27-28-50-44(59)41(58)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-40(71-73(61,62)63)39(57)45(70-36)54-34-53-38-42(48)51-33-52-43(38)54/h33-36,39-41,45,55,57-58H,4-32H2,1-3H3,(H,49,56)(H,50,59)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35?,36-,39-,40-,41+,45-/m1/s1
Topological polar surface area: 409.0
XLogP: 6.4
The molecule is a C78 alpha-mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoate.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72?,73?,74?,75?,76-,77-/m1/s1
Topological polar surface area: 57.5
XLogP: 37.6
The molecule is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of methoxybenzenes, a member of phenols and a furofuran.
IUPAC name: 4-[(3R,3aS,6R,6aS)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
SMILES: COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][P][C@@H1][O][C][C@@H1][C@H1][Ring1][Branch1][C][O][C@H1][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O]
InChI: InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3/t14-,15-,21+,22+/m1/s1
Topological polar surface area: 84.8
XLogP: 2.6
The molecule is a straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2. It has a role as a human blood serum metabolite. It is a 2-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 2-oxohexanoate.
IUPAC name: 2-oxohexanoic acid
SMILES: CCCCC(=O)C(=O)O
SELFIES: [C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
Topological polar surface area: 54.4
XLogP: 1.0
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a member of benzoic acids, a member of pyridines, an aromatic amide, a member of cyclopropanes, a member of benzodioxoles and an organofluorine compound.
IUPAC name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoic acid
SMILES: Cc1ccc(N=C(O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][C][C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)
Topological polar surface area: 97.8
XLogP: 4.4
The molecule is a phenothiazine derivative in which 10H-phenothiazine has an N-methylpiperidin-4-ylmethyl substituent at the N-10 position. It has a role as a sedative and an antiemetic. It is a member of phenothiazines and a member of piperidines. It derives from a hydride of a 10H-phenothiazine.
IUPAC name: 10-[(1-methylpiperidin-4-yl)methyl]phenothiazine
SMILES: CN1CCC(CN2c3ccccc3Sc3ccccc32)CC1
SELFIES: [C][N][C][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][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H22N2S/c1-20-12-10-15(11-13-20)14-21-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)21/h2-9,15H,10-14H2,1H3
Topological polar surface area: 31.8
XLogP: 5.6