introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group. It has a role as a human metabolite. It is a tautomer of a glycylglycine.
IUPAC name: 2-[(2-azaniumylacetyl)amino]acetate
SMILES: NCC(O)=NCC(=O)O
SELFIES: [N][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
Topological polar surface area: 96.9
XLogP: -2.3
The molecule is an epoxy fatty acid that is (6E,8E,10Z,13Z,15E,19Z)-docosa-6,8,10,13,15,19-hexaenoic acid which is carrying an epoxy group at position 4S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid that can be converted to a D-resolvin. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.
IUPAC name: 3-[(2S)-3-[(1E,3E,5Z,8Z,10E,12R,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid
SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\C=C\C1O[C@H]1CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C][O][C@H1][Ring1][Ring1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H30O4/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20-21(26-20)17-18-22(24)25/h3-4,6-13,15-16,19-21,23H,2,5,14,17-18H2,1H3,(H,24,25)/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+/t19-,20?,21+/m1/s1
Topological polar surface area: 70.1
XLogP: 4.1
The molecule is a member of the class of catechols that is benzene-1,2-diol substituted by a 2-hydroxyethyl group at position 4. Isolated from Olea europaea, it exhibits antioxidant and antineoplastic activities. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a member of catechols and a primary alcohol. It derives from a 2-(4-hydroxyphenyl)ethanol.
IUPAC name: 4-(2-hydroxyethyl)benzene-1,2-diol
SMILES: OCCc1ccc(O)c(O)c1
SELFIES: [O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
Topological polar surface area: 60.7
XLogP: -0.7
The molecule is the stable isotope of niobium with relative atomic mass 182.950225, 14.3 atom percent natural abundance and nuclear spin 1/2.
IUPAC name: tungsten-183
SMILES: [183W]
SELFIES: [183W]
InChI: InChI=1S/W/i1-1
Topological polar surface area: 0.0
The molecule is an arsenate ion resulting from the removal of three protons from arsenic acid. It is a conjugate base of an arsenate(2-).
IUPAC name: arsorate
SMILES: O=[As]([O-])([O-])[O-]
SELFIES: [O][=As][Branch1][C][O-1][Branch1][C][O-1][O-1]
InChI: InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3
Topological polar surface area: 86.2
The molecule is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-).
IUPAC name: 2-azaniumylbutanedioate
SMILES: NC(CC(=O)[O-])C(=O)O
SELFIES: [N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1
Topological polar surface area: 108.0
XLogP: -2.6
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having dihydrothymine as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dTMP.
IUPAC name: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES: CC1CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N=C1O
SELFIES: [C][C][C][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5?,6-,7+,8+/m0/s1
Topological polar surface area: 146.0
XLogP: -2.6
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a polyketide, a member of 2-pyranones and an ether.
IUPAC name: 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one
SMILES: COc1c(C)c(C/C=C(\C)CCCCCCc2ccccc2)oc(=O)c1OC
SELFIES: [C][O][C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][/C][=C][Branch1][C][\C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch2][O][C]
InChI: InChI=1S/C24H32O4/c1-18(12-8-5-6-9-13-20-14-10-7-11-15-20)16-17-21-19(2)22(26-3)23(27-4)24(25)28-21/h7,10-11,14-16H,5-6,8-9,12-13,17H2,1-4H3/b18-16+
Topological polar surface area: 44.8
XLogP: 6.5
The molecule is an octadecadienoate that is the conjugate base of dihomolinoleic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a dihomolinoleic acid.
IUPAC name: (10Z,12Z)-octadeca-10,12-dienoate
SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=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-1]
InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8-
Topological polar surface area: 40.1
XLogP: 7.5
The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent.
IUPAC name: N-[4-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide
SMILES: CC(O)=Nc1ccc(S(=O)(=O)N2CCCCC2c2nc3ccccc3s2)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H21N3O3S2/c1-14(24)21-15-9-11-16(12-10-15)28(25,26)23-13-5-4-7-18(23)20-22-17-6-2-3-8-19(17)27-20/h2-3,6,8-12,18H,4-5,7,13H2,1H3,(H,21,24)
Topological polar surface area: 116.0
XLogP: 3.1
The molecule is a gamma-glutamyl phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a L-gamma-glutamyl phosphate(2-). It is an enantiomer of a D-gamma-glutamyl phosphate.
IUPAC name: (2S)-2-amino-5-oxo-5-phosphonooxypentanoic acid
SMILES: N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m0/s1
Topological polar surface area: 147.0
XLogP: -5.0
The molecule is a member of the class of N-arylpiperazines that is N-phenylpiperazine in which the amino hydrogen is replaced by a 2,3-dihydroxypropyl group (the S-enantiomer). A peripherally acting antitussive drug that is used as an alternative to opioids. It has a role as an antitussive. It is a N-alkylpiperazine, a N-arylpiperazine and a secondary alcohol.
IUPAC name: (2S)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol
SMILES: OC[C@@H](O)CN1CCN(c2ccccc2)CC1
SELFIES: [O][C][C@@H1][Branch1][C][O][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
InChI: InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1
Topological polar surface area: 46.9
XLogP: 0.6
The molecule is an member of the class of biphenyls that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups. It is a sulfone, a member of biphenyls and a dichlorobenzene. It derives from a 2,2',5,5'-tetrachlorobiphenyl.
IUPAC name: 1,4-dichloro-2-(2,5-dichloro-4-methylsulfonylphenyl)-5-methylsulfonylbenzene
SMILES: CS(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(S(C)(=O)=O)cc2Cl)cc1Cl
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][Cl][C][=C][Ring2][Ring1][Ring1][Cl]
InChI: InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3
Topological polar surface area: 85.0
XLogP: 4.4
The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1 and two hydroxy substituents at positions 7 and 8. It is a benzazepine, a member of catechols and a secondary amino compound.
IUPAC name: 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILES: Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
SELFIES: [O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Ring1][S]
InChI: InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
Topological polar surface area: 52.5
XLogP: 2.5
The molecule is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. The phytotoxin known as hypoglycin A is a mixture of the diastereoisomers that have L configuration at the amino-bearing carbon. It is a non-proteinogenic alpha-amino acid, a member of cyclopropanes and an olefinic compound.
IUPAC name: 2-amino-3-(2-methylidenecyclopropyl)propanoic acid
SMILES: C=C1CC1CC(N)C(=O)O
SELFIES: [C][=C][C][C][Ring1][Ring1][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)
Topological polar surface area: 63.3
XLogP: -2.5
The molecule is an organic cation that is phenothiazin-5-ium substituted by amino and dimethylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure A'.
IUPAC name: (7-aminophenothiazin-3-ylidene)-dimethylazanium
SMILES: CN(C)c1ccc2nc3ccc(=[NH2+])cc-3sc2c1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][=Branch1][C][=NH2+1][C][=C][Ring1][#Branch1][S][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C14H13N3S/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12/h3-8,15H,1-2H3/p+1
Topological polar surface area: 66.7
XLogP: 1.4
The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxodeoxycholoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=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-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][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][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 438.0
XLogP: -1.3
The molecule is a ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an amino group and hydrogen respectively. It is a ketoaldonic acid derivative and an amino sugar. It derives from a beta-neuraminic acid. It is a conjugate base of a legionaminate(1+).
IUPAC name: (2S,4S,5R,6S)-5-amino-6-[(1R,2R)-1-amino-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: C[C@@H](O)[C@@H](N)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N
SELFIES: [C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][O][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N]
InChI: InChI=1S/C9H18N2O6/c1-3(12)5(10)7-6(11)4(13)2-9(16,17-7)8(14)15/h3-7,12-13,16H,2,10-11H2,1H3,(H,14,15)/t3-,4+,5-,6-,7+,9+/m1/s1
Topological polar surface area: 159.0
XLogP: -5.2
The molecule is a sphing-4-enine in which the double bond is trans. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a sphingosine(1+). It is an enantiomer of a L-erythro-sphingosine.
IUPAC name: (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Topological polar surface area: 66.5
XLogP: 5.3
The molecule is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)acrylic acid. It is a conjugate acid of a 3-(methylthio)acryloyl-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] (E)-3-methylsulfanylprop-2-enethioate
SMILES: CS/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][S][/C][=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/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b8-5+/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 414.0
XLogP: -4.9
The molecule is a methyl glycoside having beta-D-tyvelose as the glycoside component. It is a methyl glycoside and a monosaccharide derivative.
IUPAC name: (2R,3S,5S,6R)-2-methoxy-6-methyloxane-3,5-diol
SMILES: CO[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][O]
InChI: InChI=1S/C7H14O4/c1-4-5(8)3-6(9)7(10-2)11-4/h4-9H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1
Topological polar surface area: 58.9
XLogP: -0.6
The molecule is a 1,2-diglyceride with myristoyl and oleoyl as the two acyl groups. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride, a tetradecanoate ester and a diacylglycerol 32:1. It derives from an oleic acid.
IUPAC name: (1-hydroxy-3-tetradecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33,36H,3-15,18-32H2,1-2H3/b17-16-
Topological polar surface area: 72.8
XLogP: 13.1
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 5-oxofuran-2-ylidene group. It is a 2-oxo monocarboxylic acid and a butenolide. It derives from a pyruvic acid. It is a conjugate acid of a 2-oxo-3-(5-oxofuran-2-ylidene)propanoate.
IUPAC name: (3Z)-2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid
SMILES: O=C1C=C/C(=C/C(=O)C(=O)O)O1
SELFIES: [O][=C][C][=C][/C][=Branch1][O][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O][O][Ring1][O]
InChI: InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/b4-3-
Topological polar surface area: 80.7
XLogP: -0.1
The molecule is an icosenoic acid in which the double bond is at the 2-3 position and has E configuration. It is an icosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
IUPAC name: (E)-icos-2-enoic acid
SMILES: CCCCCCCCCCCCCCCCC/C=C/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]
InChI: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/b19-18+
Topological polar surface area: 37.3
XLogP: 9.2
The molecule is a member of the class of prostaglandins A obtained by oxidation of the 15-hydroxy group of prostaglandin A1 to the corresponding ketone. It has a role as an Escherichia coli metabolite and a human metabolite. It derives from a prostaglandin A1. It is a conjugate acid of a 15-dehydroprostaglandin A1(1-).
IUPAC name: 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid
SMILES: CCCCCC(=O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C@H1][C][=C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,18+/m0/s1
Topological polar surface area: 71.4
XLogP: 4.3
The molecule is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and 3-amino-2-methylbut-2-en-1-imino groups. It is a member of bipyridines, an imine and an enamine.
IUPAC name: 3-methyl-4-[2-(4-methylpyridin-2-yl)pyridin-4-yl]iminobut-2-en-2-amine
SMILES: CC(N)=C(C)C=Nc1ccnc(-c2cc(C)ccn2)c1
SELFIES: [C][C][Branch1][C][N][=C][Branch1][C][C][C][=N][C][=C][C][=N][C][Branch1][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][=C][Ring1][=N]
InChI: InChI=1S/C16H18N4/c1-11-4-6-18-15(8-11)16-9-14(5-7-19-16)20-10-12(2)13(3)17/h4-10H,17H2,1-3H3
Topological polar surface area: 64.2
XLogP: 1.8
The molecule is a diamine that is 1,4-phenylenediamine substituted at position 2 by a chloro group. It has a role as a dye. It is a diamine and a member of monochlorobenzenes. It derives from a 1,4-phenylenediamine. It is a conjugate base of a 2-chloro-1,4-phenylenediaminium.
IUPAC name: 2-chlorobenzene-1,4-diamine
SMILES: Nc1ccc(N)c(Cl)c1
SELFIES: [N][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C6H7ClN2/c7-5-3-4(8)1-2-6(5)9/h1-3H,8-9H2
Topological polar surface area: 52.0
XLogP: 1.6
The molecule is a C82 mycolic acid having a C56 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 hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-20-[2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl]icosyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC
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][C][C][C][C][C][C][C][C][Ring1][Ring1][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/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-27-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-28-22-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/t76?,77?,78?,79?,80-,81-/m1/s1
Topological polar surface area: 57.5
XLogP: 39.8
The molecule is an organic cation obtained by protonation of the secondary amino function of (R,S,S,S)-nebivolol. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R,S,S,S)-nebivolol. It is an enantiomer of a (S,R,R,R)-nebivolol(1+).
IUPAC name: [(2S)-2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]-[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]azanium
SMILES: O[C@@H](C[NH2+]C[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1
SELFIES: [O][C@@H1][Branch2][Ring1][=Branch2][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O][C@@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O]
InChI: InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/p+1/t17-,18-,21-,22+/m0/s1
Topological polar surface area: 75.5
XLogP: 3.0
The molecule is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][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][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][O][O]
InChI: InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1
Topological polar surface area: 357.0
XLogP: -8.5