introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glucosamine phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 1-phosphate(1-).
IUPAC name: [(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILES: N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
Topological polar surface area: 163.0
XLogP: -6.2
The molecule is a carbohydrate acid anion that is the conjugate base of 2-keto-3-deoxy-L-galactonic acid, obtained by deprotonation of the carboxy group. It derives from a galactonic acid. It is a conjugate base of a 2-keto-3-deoxy-L-galactonic acid.
IUPAC name: (4S,5S)-4,5,6-trihydroxy-2-oxohexanoate
SMILES: O=C([O-])C(=O)C[C@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m0/s1
Topological polar surface area: 118.0
XLogP: -1.7
The molecule is a 3beta-sterol that is 5alpha-ergosta-8,24(28)-diene substituted by geminal methyl groups at position 4 and a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite.
IUPAC name: (3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
SELFIES: [C][=C][Branch2][Ring2][S][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h19,21,23-24,26-27,31H,3,9-18H2,1-2,4-8H3/t21-,23-,24+,26+,27+,29-,30-/m1/s1
Topological polar surface area: 20.2
XLogP: 8.9
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid.
IUPAC name: (5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,14-trienoate
SMILES: CCCCC/C=C\CC(O)C(O)C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C][Branch1][C][O][C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10-
Topological polar surface area: 80.6
XLogP: 5.1
The molecule is an aporphine alkaloid that is laurolistine with a N-methoxycarbonyl group. Isolated from the aerial parts of Litsea cubeba, it exhibits antimicrobial activities. It has a role as an antimicrobial agent and a plant metabolite. It is an aromatic ether, a member of phenols, a carboxylic ester and an aporphine alkaloid. It derives from a laurolistine.
IUPAC name: methyl (6aS)-2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
SMILES: COC(=O)N1CCc2cc(O)c(OC)c3c2[C@@H]1Cc1cc(O)c(OC)cc1-3
SELFIES: [C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C@@H1][Ring1][=N][C][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][Ring1][=N]
InChI: InChI=1S/C20H21NO6/c1-25-16-9-12-11(8-14(16)22)6-13-17-10(4-5-21(13)20(24)27-3)7-15(23)19(26-2)18(12)17/h7-9,13,22-23H,4-6H2,1-3H3/t13-/m0/s1
Topological polar surface area: 88.5
XLogP: 2.6
The molecule is a quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide. It has a role as a muscarinic antagonist, an antiemetic, an antispasmodic drug and a parasympatholytic. It is a quaternary ammonium salt and a bromide salt. It derives from a scopolamine.
IUPAC name: [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide
SMILES: C[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
SELFIES: [C][N+1][Branch1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2].[Br-1]
InChI: InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12?,13-,14-,15+,16-,17+;/m1./s1
Topological polar surface area: 59.1
The molecule is 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma. It has a role as an anti-asthmatic drug, a leukotriene antagonist and an anti-arrhythmia drug. It is a member of 1,3-thiazoles and a carboxylic acid.
IUPAC name: 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILES: CCC(CC)(CC(O)=Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O
SELFIES: [C][C][C][Branch1][Ring1][C][C][Branch2][Ring2][Ring1][C][C][Branch1][C][O][=N][C][=C][C][=C][C][Branch2][Ring1][C][/C][=C][/C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][S][Ring1][=Branch2][=C][Ring1][P][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+
Topological polar surface area: 108.0
XLogP: 4.6
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 18-hydroxyoctadecanoic acid (18-hydroxystearic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 18-hydroxyoctadecanoic acid. It is a conjugate acid of an oscr#32(1-).
IUPAC name: 18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctadecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch2][O][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][C][O][C][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C24H46O6/c1-20-21(25)19-22(26)24(30-20)29-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(27)28/h20-22,24-26H,2-19H2,1H3,(H,27,28)/t20-,21+,22+,24+/m0/s1
Topological polar surface area: 96.2
XLogP: 6.5
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-amino-2-deoxypyranose joined in sequence by (1->2) and (1->3) glycosidic bonds. It is an amino trisaccharide and a primary amino compound. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpN and an alpha-L-Fucp-(1->2)-beta-D-Galp.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N)[C@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H33NO14/c1-4-8(22)11(25)13(27)17(29-4)33-15-12(26)9(23)5(2-20)31-18(15)32-14-7(19)16(28)30-6(3-21)10(14)24/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7+,8+,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-/m0/s1
Topological polar surface area: 254.0
XLogP: -5.5
The molecule is a twelve-membered oligopeptide comprising AcAsp, Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][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][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C61H94N14O24/c1-8-30(4)49(74-60(97)50(32(6)76)75-51(88)31(5)65-52(89)35(16-12-13-25-62)68-57(94)41(27-47(86)87)66-33(7)77)58(95)64-28-43(79)67-40(26-34-14-10-9-11-15-34)56(93)70-38(19-23-45(82)83)55(92)73-48(29(2)3)59(96)71-36(17-21-42(63)78)53(90)69-37(18-22-44(80)81)54(91)72-39(61(98)99)20-24-46(84)85/h9-11,14-15,29-32,35-41,48-50,76H,8,12-13,16-28,62H2,1-7H3,(H2,63,78)(H,64,95)(H,65,89)(H,66,77)(H,67,79)(H,68,94)(H,69,90)(H,70,93)(H,71,96)(H,72,91)(H,73,92)(H,74,97)(H,75,88)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,98,99)/t30-,31-,32+,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1
Topological polar surface area: 625.0
XLogP: -6.5
The molecule is trianion of tri-trans,poly-cis-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a tri-trans,poly-cis-undecaprenyl diphosphate.
IUPAC name: [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-
Topological polar surface area: 122.0
XLogP: 17.2
The molecule is the glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes. It has a role as a fundamental metabolite and a human metabolite. It is a tautomer of a (Z)-1,2-ethenediol.
IUPAC name: 2-hydroxyacetaldehyde
SMILES: O=CCO
SELFIES: [O][=C][C][O]
InChI: InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2
Topological polar surface area: 37.3
XLogP: -0.9
The molecule is an extended flavonoid that is flavonol with an additional hydroxy group at position 3', two 2,2-dimethyldihydropyrano rings fused to ring A across positions 5, 6 and 7, 8 respectively and a prenyl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is an extended flavonoid, a member of flavonols and an organic heterotetracyclic compound.
IUPAC name: 5-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,13-tetraen-6-one
SMILES: CC(C)=CCc1ccc(-c2oc3c4c(c5c(c3c(=O)c2O)OC(C)(C)CC5)OC(C)(C)CC4)cc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][Branch2][Ring2][P][C][O][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C][O]
InChI: InChI=1S/C30H34O6/c1-16(2)7-8-17-9-10-18(15-21(17)31)25-24(33)23(32)22-27(34-25)19-11-13-29(3,4)35-26(19)20-12-14-30(5,6)36-28(20)22/h7,9-10,15,31,33H,8,11-14H2,1-6H3
Topological polar surface area: 85.2
XLogP: 6.6
The molecule is a member of the class of maleimides that is the N-ethyl derivative of maleimide. It has a role as an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor, an EC 2.7.1.1 (hexokinase) inhibitor, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor and an anticoronaviral agent. It derives from a maleimide.
IUPAC name: 1-ethylpyrrole-2,5-dione
SMILES: CCN1C(=O)C=CC1=O
SELFIES: [C][C][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
Topological polar surface area: 37.4
XLogP: 0.9
The molecule is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at positions 3 and 4 on the phenyl ring by hydroxy groups. It has a role as a metabolite. It is a member of catechols and a member of cinnamaldehydes.
IUPAC name: (E)-3-(3,4-dihydroxyphenyl)prop-2-enal
SMILES: O=C/C=C/c1ccc(O)c(O)c1
SELFIES: [O][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+
Topological polar surface area: 57.5
XLogP: 1.1
The molecule is a N(5)-alkylglutamine obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-alaninol. It has a role as a bacterial metabolite. It derives from a (S)-2-aminopropan-1-ol. It is a tautomer of a N-(gamma-L-glutamyl)-L-alaninol zwitterion.
IUPAC name: (2S)-2-amino-5-[[(2S)-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@@H](CO)N=C(O)CC[C@H](N)C(=O)O
SELFIES: [C][C@@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O4/c1-5(4-11)10-7(12)3-2-6(9)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1
Topological polar surface area: 113.0
XLogP: -4.0
The molecule is a dipeptide consisting of L-tryptophan substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
IUPAC name: (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring2][N][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H22N6O8/c23-20(29)8-7-17(22(31)32)26-21(30)18(9-12-11-24-15-4-2-1-3-14(12)15)25-16-6-5-13(27(33)34)10-19(16)28(35)36/h1-6,10-11,17-18,24-25H,7-9H2,(H2,23,29)(H,26,30)(H,31,32)/t17-,18-/m0/s1
Topological polar surface area: 229.0
XLogP: 2.4
The molecule is a 1-(1Z-alk-1-enyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3- phosphoserine(1-), obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)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][=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][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,39-40H,3-17,19,21-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/p-1/b20-18-,35-33-/t39-,40+/m1/s1
Topological polar surface area: 162.0
XLogP: 12.2
The molecule is a fluoroalkanoic acid that is perfluorinated undecanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from an undecanoic acid.
IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoic acid
SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)
Topological polar surface area: 37.3
XLogP: 6.9
The molecule is a member of the class of oxazolidinones that is 5-ethenyl-5-methyl-2,4-oxazolidinedione in which the imide hydrogen is replaced by a 3,5-dichlorophenyl group. It is a dicarboximide, a dichlorobenzene, an oxazolidinone and an olefinic compound.
IUPAC name: 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione
SMILES: C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
SELFIES: [C][=C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3
Topological polar surface area: 46.6
XLogP: 3.1
The molecule is a ribose monophosphate, a 1-ribosylbenzimidazole and a dimethylbenzimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-ribazole. It is a conjugate acid of an alpha-ribazole 5'-phosphate(2-).
IUPAC name: [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: Cc1cc2ncn([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2cc1C
SELFIES: [C][C][=C][C][N][=C][N][Branch2][Ring1][Branch2][C@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1
Topological polar surface area: 134.0
XLogP: -1.1
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 and 24 (both with S-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.
IUPAC name: (2S,5S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,5-diol
SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CC[C@H](O)C(C)C
SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][C]
InChI: InChI=1S/C27H44O3/c1-18(2)24(29)14-16-27(5,30)25-13-12-23-20(7-6-15-26(23,25)4)9-10-21-17-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23-,24-,25-,26-,27-/m0/s1
Topological polar surface area: 60.7
XLogP: 5.0
The molecule is a prosolanapyrone that is prosolanapyrone II in which the hydroxy group has been oxidised to afford the corresponding aldehyde. It is a prosolanapyrone and an aldehyde.
IUPAC name: 4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde
SMILES: C/C=C/C=C/CCCC/C=C/c1cc(OC)c(C=O)c(=O)o1
SELFIES: [C][/C][=C][/C][=C][/C][C][C][C][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][C][=O][C][=Branch1][C][=O][O][Ring1][O]
InChI: InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+
Topological polar surface area: 52.6
XLogP: 4.1
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of (3S)-3-methyl-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S)-3-methyl-2-oxo-3-phenylpropanoic acid.
IUPAC name: (3S)-2-oxo-3-phenylbutanoate
SMILES: C[C@H](C(=O)C(=O)[O-])c1ccccc1
SELFIES: [C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1/t7-/m0/s1
Topological polar surface area: 57.2
XLogP: 2.5
The molecule is a benzoate ester obtained by the formal condensation of the carboy group of 4-methoxybenzoic acid with methanol. It is a benzoate ester and a monomethoxybenzene. It derives from a 4-methoxybenzoic acid.
IUPAC name: methyl 4-methoxybenzoate
SMILES: COC(=O)c1ccc(OC)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
Topological polar surface area: 35.5
XLogP: 2.3
The molecule is a benzimidazolecarboxylic acid that is benzimidazole-7-carboxylic acid substituted at position 2 by a methoxy group and at position 1 by a 2'-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl group. Used (as the prodrug, azilsartan medoxomil) for treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a benzimidazolecarboxylic acid, a 1,2,4-oxadiazole and an aromatic ether.
IUPAC name: 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILES: CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1
SELFIES: [C][C][O][C][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][N][Ring1][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][O][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)
Topological polar surface area: 115.0
XLogP: 4.4