introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 2,2'-dilysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dioleyl 2,2'-dilysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dioleyl 2,2'-dilysocardiolipin.
IUPAC name: [2-hydroxy-3-[[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropyl] [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@H](O)COC(=O)CCCCCCC/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][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C45H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43,46-48H,3-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/p-2/b19-17-,20-18-/t41-,42-/m1/s1
Topological polar surface area: 231.0
XLogP: 10.5
The molecule is a pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite. It is a sulfonamide and a member of pyrimidines. It derives from a sulfanilamide.
IUPAC name: 4-(hydroxyamino)-N-pyrimidin-2-ylbenzenesulfonamide
SMILES: O=S(=O)(Nc1ncccn1)c1ccc(NO)cc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][N][O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C10H10N4O3S/c15-13-8-2-4-9(5-3-8)18(16,17)14-10-11-6-1-7-12-10/h1-7,13,15H,(H,11,12,14)
Topological polar surface area: 113.0
XLogP: 0.1
The molecule is a 3-isopropylmalate(2-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2R,3S)-3-isopropylmalic acid.
IUPAC name: (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate
SMILES: CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1
Topological polar surface area: 101.0
XLogP: 1.3
The molecule is an organosulfate oxoanion that is a trianion arising from deprotonation of the O-sulfo, N-sulfo and carboxy groups of 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine; major species at pH 7.3. It is an organosulfate oxoanion, an organic sulfamate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine.
IUPAC name: (2S,3S,4S,5R)-6-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C([O-])[C@H]1OC(O[C@H]2[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O)[C@@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@H1][O][C][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1
Topological polar surface area: 321.0
XLogP: -5.1
The molecule is a hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid bearing an additional 14-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a 14-HDoHE(1-).
IUPAC name: (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+
Topological polar surface area: 57.5
XLogP: 5.1
The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-yl group. It derives from an oct-7-en-1-ol.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-4-yl]oxy-5-hydroxy-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: C=CCCCCCCO[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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)O
SELFIES: [C][=C][C][C][C][C][C][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][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][Ring2][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][C@H1][Ring2][Ring2][=N][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C36H62N2O20/c1-5-6-7-8-9-10-11-51-33-22(38-17(4)43)30(25(46)19(13-40)53-33)56-36-32(58-35-29(50)28(49)23(44)15(2)52-35)31(26(47)20(14-41)55-36)57-34-21(37-16(3)42)27(48)24(45)18(12-39)54-34/h5,15,18-36,39-41,44-50H,1,6-14H2,2-4H3,(H,37,42)(H,38,43)/t15-,18+,19+,20+,21+,22+,23+,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,34+,35-,36-/m0/s1
Topological polar surface area: 334.0
XLogP: -3.4
The molecule is a pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a nicotinamide.
IUPAC name: 1-methylpyridin-1-ium-3-carboxamide
SMILES: C[n+]1cccc(C(=N)O)c1
SELFIES: [C][N+1][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
Topological polar surface area: 47.0
XLogP: -0.1
The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
IUPAC name: (2S,4aR,6S,7R,8R,8aR)-6-[(2S,3R,4R,5S,6S)-2-[(3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3R)-4-[[(2R)-1-[[(2S)-1-[(3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-(3-hydroxydotriacontanoylamino)-3-phenylpropanoyl]amino]-4-oxobutan-2-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=N[C@H](Cc1ccccc1)C(O)=N[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)[C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@](C)(C(=O)O)O[C@H]3[C@H](OC)[C@H]2O)[C@H]1O
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][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=Branch2][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][O][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][O][O][C@@H1][Branch1][C][C][O][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][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][Branch2][Ring1][#C][O][C@@H1][O][C@@H1][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Ring1][#Branch2][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][S][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C81H140N4O26/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-44-56(86)46-59(87)84-57(45-55-42-39-38-40-43-55)74(95)85-60(75(96)83-50(3)73(94)82-49(2)47-102-76-65(92)70(100-10)67(99-9)54(7)107-76)51(4)104-79-72(63(90)61(88)52(5)106-79)110-77-64(91)69(62(89)53(6)105-77)109-78-66(93)71(101-11)68-58(108-78)48-103-81(8,111-68)80(97)98/h38-40,42-43,49-54,56-58,60-72,76-79,86,88-93H,12-37,41,44-48H2,1-11H3,(H,82,94)(H,83,96)(H,84,87)(H,85,95)(H,97,98)/t49-,50+,51+,52-,53-,54-,56?,57+,58+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,76?,77-,78-,79?,81-/m0/s1
Topological polar surface area: 415.0
XLogP: 11.1
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 2-[1,1'-bi(cyclopropyl)-2-yl]aniline. It is an aromatic amide, an organofluorine compound, a member of pyrazoles, a ring assembly and a member of cyclopropanes.
IUPAC name: N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILES: Cn1cc(C(O)=Nc2ccccc2C2CC2C2CC2)c(C(F)F)n1
SELFIES: [C][N][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)
Topological polar surface area: 46.9
XLogP: 3.5
The molecule is an inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid.
IUPAC name: [(2S,3S)-2-(2,3-dihydroxyhexacosanoylamino)-3,4-dihydroxyicosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(O)=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
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][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][=N][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C52H104NO14P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(55)45(57)52(63)53-41(40-66-68(64,65)67-51-49(61)47(59)46(58)48(60)50(51)62)44(56)42(54)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-51,54-62H,3-40H2,1-2H3,(H,53,63)(H,64,65)/t41-,42?,43?,44-,45?,46?,47-,48+,49+,50+,51?/m0/s1
Topological polar surface area: 267.0
XLogP: 13.0
The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.
IUPAC name: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
SELFIES: [C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
Topological polar surface area: 94.8
XLogP: 1.9
The molecule is an aromatic amide that is acetamide in which the amino hydrogens have been replaced by a propan-2-yl and 4-fluorophenyl groups while the methyl hydrogen is replaced by a [5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy group. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of monofluorobenzenes, an aromatic amide and a member of thiadiazoles.
IUPAC name: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
SMILES: CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1
SELFIES: [C][C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
Topological polar surface area: 83.6
XLogP: 3.6
The molecule is a hydrochloride salt prepared from N(6)-acetimidoyl-L-lysine and two equivalents of hydrogen chloride. A selective inhibitor of inducible nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(6)-acetimidoyl-L-lysinium(2+).
IUPAC name: (2S)-2-amino-6-(1-aminoethylideneamino)hexanoic acid;dihydrochloride
SMILES: CC(=N)NCCCC[C@H](N)C(=O)O.Cl.Cl
SELFIES: [C][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O].[Cl].[Cl]
InChI: InChI=1S/C8H17N3O2.2ClH/c1-6(9)11-5-3-2-4-7(10)8(12)13;;/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);2*1H/t7-;;/m0../s1
Topological polar surface area: 102.0
The molecule is an organosulfur heterocyclic compound and an oxacycle that is 1,3-oxathiane substituted by a methyl group at position 2 and a propyl group at position 4 respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.
IUPAC name: 2-methyl-4-propyl-1,3-oxathiane
SMILES: CCCC1CCOC(C)S1
SELFIES: [C][C][C][C][C][C][O][C][Branch1][C][C][S][Ring1][#Branch1]
InChI: InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
Topological polar surface area: 34.5
XLogP: 2.7
The molecule is an organic monosodium salt that has 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-776(1-).
IUPAC name: sodium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
SMILES: CCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC=CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)[O-])C=C(c1ccccc1)O3.[Na+]
SELFIES: [C][C][N][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Ring1][O][Branch1][C][C][C][C][=Branch2][Branch1][=Branch1][=C][C][=C][C][=C][C][=N+1][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Branch1][Ring2].[Na+1]
InChI: InChI=1S/C44H48N2O9S2.Na/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51;/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54);/q;+1/p-1
Topological polar surface area: 184.0
The molecule is an N-acylglycine in which the acyl group is specifed as cyclohex-1-en-1-ylcarbonyl. It has a role as a metabolite.
IUPAC name: 2-(cyclohexene-1-carbonylamino)acetic acid
SMILES: O=C(O)CN=C(O)C1=CCCCC1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][=C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C9H13NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,10,13)(H,11,12)
Topological polar surface area: 66.4
XLogP: 1.1
The molecule is an organic heterotetracyclic compound that is -6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9-one carrying four hydroxy substituents at positions 3, 4, 6a and 10. It has a role as a histological dye. It is an enol, an organic heterotetracyclic compound, a member of phenols, a member of quinomethanes and a tertiary alcohol.
IUPAC name: 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one
SMILES: O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
SELFIES: [O][=C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C][Ring1][O][Branch1][C][O][C][O][C][Ring1][S][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,18-21H,5-6H2
Topological polar surface area: 107.0
XLogP: -0.1
The molecule is an indole alkaloid that is 1H-indole substituted by a (2S)-2,3-dihydroxy-3-methylbutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a N-glycosyl compound, an indole alkaloid, a tertiary alcohol and a secondary alcohol.
IUPAC name: (2R,3R,4S,5S,6R)-2-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC(C)(O)[C@@H](O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C][C][=C][N][Branch2][Ring1][Ring2][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][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H27NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13-18,21-26H,7,9H2,1-2H3/t13-,14+,15-,16+,17-,18-/m1/s1
Topological polar surface area: 136.0
XLogP: -0.7
The molecule is a 3-oxo monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and oxo groups respectively.
IUPAC name: 2-ethyl-3-oxobutanoic acid
SMILES: CCC(C(C)=O)C(=O)O
SELFIES: [C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O3/c1-3-5(4(2)7)6(8)9/h5H,3H2,1-2H3,(H,8,9)
Topological polar surface area: 54.4
XLogP: 0.6
The molecule is an aromatic ether that consists of glycerol in which the hydrogen of the 1-hydroxy group is substituted by a 4-cyclohexylphenyl moiety and the 3-hydroxy function is substituted by a 4-(pyridin-2-yl)piperazin-1-yl group. It has a role as an antiviral agent. It is an aminopyridine, a N-alkylpiperazine, a N-arylpiperazine and an aromatic ether. It derives from a glycerol.
IUPAC name: 1-(4-cyclohexylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
SMILES: OC(COc1ccc(C2CCCCC2)cc1)CN1CCN(c2ccccn2)CC1
SELFIES: [O][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]
InChI: InChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2
Topological polar surface area: 48.8
XLogP: 4.7
The molecule is a sulfur-containing carboxylic acid consisting of isobutyric acid having mercapto substituents on both beta-carbons. It is a dithiol and a sulfur-containing carboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-mercapto-2-mercaptomethylpropanoate(1-).
IUPAC name: 3-sulfanyl-2-(sulfanylmethyl)propanoic acid
SMILES: O=C(O)C(CS)CS
SELFIES: [O][=C][Branch1][C][O][C][Branch1][Ring1][C][S][C][S]
InChI: InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)
Topological polar surface area: 39.3
XLogP: 0.3
The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5 and a methoxy group at position 7 respectively. It has a role as a plant metabolite and an antidote. It is a monohydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.
IUPAC name: (2S)-5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES: COc1cc(O)c2c(c1)O[C@H](c1ccccc1)CC2=O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=O]
InChI: InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1
Topological polar surface area: 55.8
XLogP: 3.1
The molecule is a member of the class of pteroic acids that is 7,8-dihydropteroic acid carrying a phenolic hydroxy substituent at the position ortho to the carboxylic acid function. It has a role as a bacterial xenobiotic metabolite. It is a member of pteroic acids and a monohydroxybenzoic acid. It derives from a 7,8-dihydropteroic acid.
IUPAC name: 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-2-hydroxybenzoic acid
SMILES: N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)c(O)c1)=N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H14N6O4/c15-14-19-11-10(12(22)20-14)18-7(5-17-11)4-16-6-1-2-8(13(23)24)9(21)3-6/h1-3,16,21H,4-5H2,(H,23,24)(H4,15,17,19,20,22)
Topological polar surface area: 161.0
XLogP: 0.1
The molecule is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol, an enoate ester and a germacranolide.
IUPAC name: [(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-4-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
SMILES: C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)/C(C)=C\C
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Ring1][=Branch1][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C]
InChI: InChI=1S/C24H34O9/c1-8-12(4)22(28)33-20-19-16(14(6)23(29)32-19)18(31-21(27)11(2)3)17(26)13(5)9-15(25)10-24(20,7)30/h8,11,13,15-16,18-20,25,30H,6,9-10H2,1-5,7H3/b12-8-/t13-,15-,16-,18-,19+,20-,24-/m0/s1
Topological polar surface area: 136.0
XLogP: 2.5