introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 2',3'-cyclic pyrimidine nucleotide in which uridine is the parent nucleoside. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic UMP(1-).
IUPAC name: 1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
SMILES: O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][#Branch1][Ring1][N]
InChI: InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 135.0
XLogP: -3.0
The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of any (E)-1-(glutathione-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-[(E)-N-hydroxy-C-(3-methylsulfanylpropyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: CSCCC/C(=N\O)SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][S][C][C][C][/C][=Branch1][Ring1][=N][\O][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/b19-12+/t9-,10-/m0/s1
Topological polar surface area: 249.0
XLogP: -1.9
The molecule is a member of the class of benzoates resulting from the deprotonation of the carboxy group of 4-nitrobenzoic acid. It derives from a benzoate. It is a conjugate base of a 4-nitrobenzoic acid.
IUPAC name: 4-nitrobenzoate
SMILES: O=C([O-])c1ccc([N+](=O)[O-])cc1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1
Topological polar surface area: 86.0
XLogP: 2.5
The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4-aminoazobenzene-3,4'-disulfonic acid. It is a conjugate base of a 4-aminoazobenzene-3,4'-disulfonic acid.
IUPAC name: 2-amino-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
SMILES: Nc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)[O-]
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)/p-2
Topological polar surface area: 182.0
XLogP: 0.1
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose.
IUPAC name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,6R)-6-methyl-5-oxooxan-2-yl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@@H]3CCC(=O)[C@@H](C)O3)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring2][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][Ring1][Branch2][O][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][#C][O-1]
InChI: InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-2/t9-,11+,12-,13-,14-/m1/s1
Topological polar surface area: 213.0
XLogP: -3.2
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2E,23Z,26Z,29Z,32Z,35Z)-octatriaconta-2,23,26,29,32,35-hexaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC/C=C/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][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C59H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4,7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 400.0
XLogP: 9.5
The molecule is a cephalosporin bearing {[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and (R)-2-hydroxy-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefonicid(2-).
IUPAC name: (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](N=C(O)[C@H](O)c3ccccc3)C(=O)N12
SELFIES: [O][=C][Branch1][C][O][C][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][S][Ring1][S]
InChI: InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1
Topological polar surface area: 264.0
XLogP: -1.9
The molecule is a nitrile oxide resulting from the oxidation of hydrogen cyanide. It is a hydracid, a nitrile oxide and a one-carbon compound. It is a conjugate acid of a fulminate.
IUPAC name: formonitrile oxide
SMILES: C#[N+][O-]
SELFIES: [C][#N+1][O-1]
InChI: InChI=1S/CHNO/c1-2-3/h1H
Topological polar surface area: 30.7
XLogP: -0.5
The molecule is a phosphatidylglycerol (18:2/16:1) in which the 1- and 2-acyl groups are specified as linoleoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol (18:2/16:1) and a L-alpha-phosphatidylglycerol.
IUPAC name: [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-3-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)C/C=C/CCCCCCCCCCCC
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][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,28,30,37-38,41-42H,3-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/b13-11-,18-17-,30-28+/t37?,38-/m1/s1
Topological polar surface area: 149.0
XLogP: 11.1
The molecule is an acetal obtained by formal condensation of N,N-dimethylformamide with methanol. N,N-dimethylformamide dimethyl acetal is a derivatisation agent used in gas-chromatography applications It has a role as a chromatographic reagent. It is an acetal and a tertiary amino compound. It derives from a N,N-dimethylformamide.
IUPAC name: 1,1-dimethoxy-N,N-dimethylmethanamine
SMILES: COC(OC)N(C)C
SELFIES: [C][O][C][Branch1][Ring1][O][C][N][Branch1][C][C][C]
InChI: InChI=1S/C5H13NO2/c1-6(2)5(7-3)8-4/h5H,1-4H3
Topological polar surface area: 21.7
XLogP: 0.2
The molecule is a sesquiterpene alkaloid that is isolated from Euonymus Sieboldiana. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
IUPAC name: [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][C@@H1][Branch1][C][O][C@@][Ring1][#C][O][C@@][Ring1][=Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#Branch2][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][P][Branch1][C][C][O]
InChI: InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)23-27(43)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15-,16-,23+,25+,26-,27+,28-,29+,30-,33-,34-,35+,36-/m0/s1
Topological polar surface area: 247.0
XLogP: -0.1
The molecule is a pentacyclic triterpenoid with formula C29H38O4, originally isolated from the root bark of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a member of catechols.
IUPAC name: (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid
SMILES: Cc1c(O)c(O)cc2c1C=C[C@]1(C)C2=CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C
SELFIES: [C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=C][C@][Branch1][C][C][C][Ring1][#Branch1][=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][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C29H38O4/c1-17-18-7-9-27(4)20(19(18)15-21(30)23(17)31)8-10-28(5)22-16-26(3,24(32)33)12-11-25(22,2)13-14-29(27,28)6/h7-9,15,22,30-31H,10-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27-,28+,29-/m1/s1
Topological polar surface area: 77.8
XLogP: 7.1
The molecule is a dipeptide formed from L-tryptophan and L-alanine residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-alanine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
SMILES: C[C@H](N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H17N3O3/c1-8(14(19)20)17-13(18)11(15)6-9-7-16-12-5-3-2-4-10(9)12/h2-5,7-8,11,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,11-/m0/s1
Topological polar surface area: 108.0
XLogP: -2.0
The molecule is an ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and a sympathomimetic agent. It is a member of ethanolamines, a propanolamine, a secondary amino compound, an ether, a monocarboxylic acid amide and an aromatic amide. It is a conjugate base of an acebutolol(1+).
IUPAC name: N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
SMILES: CCCC(O)=Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
SELFIES: [C][C][C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
Topological polar surface area: 87.7
XLogP: 1.7
The molecule is a kanamycin obtained by dehydrogenation at position 2' of kanamycin A. It derives from a kanamycin A. It is a conjugate base of a 2'-oxokanamycin(4+).
IUPAC name: (2R,4S,5S,6R)-6-(aminomethyl)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4,5-dihydroxyoxan-3-one
SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)C(=O)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1
Topological polar surface area: 279.0
XLogP: -6.5
The molecule is the hydrochloride salt of demeclocycline. A tetracycline antibiotic, it is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug. It contains a demeclocycline.
IUPAC name: (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl
SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring2].[Cl]
InChI: InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1
Topological polar surface area: 182.0
The molecule is a 20-oxo steroid obtained by acetylation of the 17-hydroxy group of (11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-ol (ulipristal). A selective progesterone receptor modulator, which is employed as an emergency contraceptive. It has a role as a contraceptive drug, a progestin and a progesterone receptor modulator. It is a 3-oxo-Delta(4) steroid, a steroid ester, an acetate ester, a 20-oxo steroid and a tertiary amino compound. It derives from an estradiol.
IUPAC name: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES: CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][=C][C]
InChI: InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1
Topological polar surface area: 63.7
XLogP: 3.5
The molecule is a phenolate anion that is the conjugate base of 4-hydroxy-3-nitrophenylacetaldehyde; major species at pH 7.3 It is a conjugate base of a 4-hydroxy-3-nitrophenylacetaldehyde.
IUPAC name: 2-nitro-4-(2-oxoethyl)phenolate
SMILES: O=CCc1ccc([O-])c([N+](=O)[O-])c1
SELFIES: [O][=C][C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2/p-1
Topological polar surface area: 86.0
XLogP: 1.4
The molecule is a 2-acyl-sn-glycero-3-phosphoserine(1-) in which the 2-acyl group is specified as arachidonoyl. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@H](N)C(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)36-23(20-28)21-34-37(32,33)35-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1
Topological polar surface area: 173.0
XLogP: 1.7
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a prenyl group at position 2 and a geranyl group at position 5. Isolated from Cratoxylum cochinchinense, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a polyphenol and a member of xanthones.
IUPAC name: 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)c(O)cc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc12
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][=N][O][C][Ring2][Ring1][Branch2][=Ring2][Ring1][C]
InChI: InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-25(31)22(30)13-20-27(33)24-23(34-28(19)20)14-21(29)18(26(24)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+
Topological polar surface area: 107.0
XLogP: 7.8
The molecule is conjugate base of CDP-choline(1+) arising from deprotonation of the diphosphate function. It is a conjugate base of a CDP-choline(1+).
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=N)nc2[O-])[C@H](O)[C@@H]1O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1
Topological polar surface area: 216.0
XLogP: -4.1
The molecule is a member of the class of pretetramides in which the only additional substituent is a methyl group at position 6. It has a role as a bacterial metabolite. It derives from a Pretetramid. It is a conjugate acid of a 6-methylpretetramide(1-).
IUPAC name: 1,3,10,11,12-pentahydroxy-6-methyltetracene-2-carboxamide
SMILES: Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C(=N)O)c(O)cc3cc12
SELFIES: [C][C][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch2][Ring1][S]
InChI: InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)
Topological polar surface area: 144.0
XLogP: 4.8
The molecule is an organic anion that is the conjugate base of aureusidin, arising from selective deprotonation of the hydroxy group at position 6 of the benzofuran moiety; major species at pH 7.3. It is a conjugate base of an aureusidin.
IUPAC name: 4-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-hydroxyphenolate
SMILES: O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc([O-])cc(O)c21
SELFIES: [O][=C][/C][=Branch1][S][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1/b13-4-
Topological polar surface area: 110.0
XLogP: 3.4
The molecule is an N-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position. It has a role as a hypoglycemic agent, a potassium channel blocker, a human metabolite and an insulin secretagogue.
IUPAC name: 1-butyl-3-(4-methylphenyl)sulfonylurea
SMILES: CCCCN=C(O)NS(=O)(=O)c1ccc(C)cc1
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
Topological polar surface area: 83.6
XLogP: 2.3
The molecule is a folic acid derivative acted upon by dihydrofolate reductase to produce tetrahydrofolic acid. It interacts with bacteria during cell division and is targeted by various drugs to prevent nucleic acid synthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dihydrofolate(2-).
IUPAC name: (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILES: N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][O]
InChI: InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
Topological polar surface area: 208.0
XLogP: -0.9