introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glucotriose consisting of an alpha-D-glucopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from a beta-maltose and a beta-D-Glcp-(1->6)-beta-D-Glcp.
IUPAC name: (2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.9
The molecule is a broad spectrum, third-generation cephalosporin antibiotic with (Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. Generally administered as its orally absorbed pivaloyloxymethyl ester prodrug, it is used for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and uncomplicated skin and skin-structure infections. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.
IUPAC name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(=N)[nH]1
SELFIES: [C][O][/N][=C][Branch2][Ring2][=Branch2][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][/C][=C][\C][S][C][=N][C][=Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1]
InChI: InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1
Topological polar surface area: 242.0
XLogP: 0.7
The molecule is an amino octasaccharide in which an N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide chain and a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl chain are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is a glucosamine oligosaccharide and an amino octasaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch2][Ring1][O][C@@H1][O][C@H1][Branch2][Ring2][=C][C][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][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][Branch1][C][O][C@H1][Branch2][=Branch1][C][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][O][C@H1][Branch1][Ring1][C][O][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][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Ring2][=Branch1][#Branch1][O][C@@H1][Ring2][#Branch1][S][O]
InChI: InChI=1S/C56H94N4O41/c1-13(68)57-25-36(79)43(22(10-66)88-49(25)86)96-51-27(59-15(3)70)37(80)44(23(11-67)94-51)97-54-42(85)46(34(77)24(95-54)12-87-55-47(39(82)31(74)19(7-63)92-55)100-50-26(58-14(2)69)35(78)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)93-56)101-52-28(60-16(4)71)45(33(76)21(9-65)90-52)98-53-41(84)38(81)30(73)18(6-62)91-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49?,50+,51+,52+,53+,54+,55+,56-/m1/s1
Topological polar surface area: 700.0
XLogP: -15.4
The molecule is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a cis-4-coumaric acid and a peonidin.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: COc1cc(-c2oc3cc(O)cc(=O)c-3cc2O[C@@H]2O[C@H](C[O+]=C(O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][N][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Ring1][Branch2][=C][C][=Ring1][N][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O+1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][=C][C][=C][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27-,28+,29-,31-/m1/s1
Topological polar surface area: 197.0
The molecule is a quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a quassinoid, a triol, an enol and a methyl ester.
IUPAC name: methyl (1R,2S,3R,6R,8S,9S,13S,14S,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,15,16-trihydroxy-9,13-dimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
SMILES: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C(=O)C(O)=C[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24
SELFIES: [C][O][C][=Branch1][C][=O][C@@][O][C][C@][C@H1][Branch1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][=C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][C@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][Branch1][C][C][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][S]
InChI: InChI=1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,13-14,16,18-21,23,29,31,33H,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21-,23+,26+,27-,28+/m1/s1
Topological polar surface area: 166.0
XLogP: 2.3
The molecule is the alkene resulting from the formal Wittig olefination of benzophenone and 1,1-dimethyl-4-bromopiperidinium methylsulfate. A quaternary ammonium anticholinergic, it binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids, saliva and sweat, It is used topically in the treatment of hyperhidorsis (excessive sweating). It has a role as a muscarinic antagonist, a parasympatholytic and a bronchodilator agent. It is a quaternary ammonium salt and a member of piperidines.
IUPAC name: 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate
SMILES: COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
SELFIES: [C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][N+1][Branch1][C][C][C][C][C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
Topological polar surface area: 74.8
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#25-CoA; major species at pH 7.3. It is a conjugate base of an oscr#25-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC/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]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][=Branch1][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][Branch2][O]
InChI: InChI=1S/C42H72N7O21P3S/c1-27-28(50)22-29(51)41(67-27)64-20-15-13-11-9-7-5-4-6-8-10-12-14-16-32(53)74-21-19-44-31(52)17-18-45-39(56)36(55)42(2,3)24-66-73(62,63)70-72(60,61)65-23-30-35(69-71(57,58)59)34(54)40(68-30)49-26-48-33-37(43)46-25-47-38(33)49/h14,16,25-30,34-36,40-41,50-51,54-55H,4-13,15,17-24H2,1-3H3,(H,44,52)(H,45,56)(H,60,61)(H,62,63)(H2,43,46,47)(H2,57,58,59)/p-4/b16-14+/t27-,28+,29+,30+,34+,35+,36-,40+,41+/m0/s1
Topological polar surface area: 459.0
XLogP: -1.0
The molecule is a sulfuric ester obtained by the formal condensation of (3Z)-9-methyldec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-9-methyldec-3-en-1-yl sulfate.
IUPAC name: [(Z)-9-methyldec-3-enyl] hydrogen sulfate
SMILES: CC(C)CCCC/C=C\CCOS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][/C][=C][\C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C11H22O4S/c1-11(2)9-7-5-3-4-6-8-10-15-16(12,13)14/h4,6,11H,3,5,7-10H2,1-2H3,(H,12,13,14)/b6-4-
Topological polar surface area: 72.0
XLogP: 3.3
The molecule is an organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an oxacycle.
IUPAC name: (2-amino-7-hydroxy-4-oxo-6-sulfanyl-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl)methyl dihydrogen phosphate
SMILES: N=c1nc(O)c2c([nH]1)NC1OC(COP(=O)(O)O)C(O)=C(S)C1N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][O][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O][=C][Branch1][C][S][C][Ring1][=C][N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C10H14N5O7PS/c11-10-14-7-4(8(17)15-10)12-3-6(24)5(16)2(22-9(3)13-7)1-21-23(18,19)20/h2-3,9,12,16,24H,1H2,(H2,18,19,20)(H4,11,13,14,15,17)
Topological polar surface area: 189.0
XLogP: -3.4
The molecule is a 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a fluorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-fluorobenzoate.
IUPAC name: 2-fluorobenzoic acid
SMILES: O=C(O)c1ccccc1F
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
InChI: InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
Topological polar surface area: 37.3
XLogP: 1.8
The molecule is a homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of L-histidine with the acid and amino groups of L-proline. It is a metabolite of thyrotropin-releasing hormone (TRH). It has a role as a human blood serum metabolite, a dopamine uptake inhibitor and an anti-inflammatory agent. It is a homodetic cyclic peptide, a dipeptide, a pyrrolopyrazine and a member of imidazoles. It derives from a L-histidine and a L-proline.
IUPAC name: (3S,8aS)-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: O=C1[C@H](Cc2cnc[nH]2)N=C(O)[C@@H]2CCCN12
SELFIES: [O][=C][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][S][Ring1][Branch1]
InChI: InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1
Topological polar surface area: 78.1
XLogP: -0.4
The molecule is an unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a quaternary ammonium salt. It contains a Yo-Pro-1(2+).
IUPAC name: trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium;diiodide
SMILES: Cn1c(C=C2C=CN(CCC[N+](C)(C)C)c3ccccc32)[o+]c2ccccc21.[I-].[I-]
SELFIES: [C][N][C][Branch2][Ring1][=N][C][=C][C][=C][N][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O].[I-1].[I-1]
InChI: InChI=1S/C24H29N3O.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2
Topological polar surface area: 16.4
The molecule is a polyketide that is depudecin with a methyl hydrogen substituted with a hydroxy group. It has a role as a metabolite. It is a polyketide and an epoxide. It derives from a depudecin.
IUPAC name: (1R)-1-[(2S,3S)-3-[(E)-2-[(2S,3S)-3-[(1R)-1-hydroxyprop-2-enyl]oxiran-2-yl]ethenyl]oxiran-2-yl]ethane-1,2-diol
SMILES: C=C[C@@H](O)[C@@H]1O[C@H]1/C=C/[C@@H]1O[C@H]1[C@H](O)CO
SELFIES: [C][=C][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Ring1][/C][=C][/C@@H1][O][C@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C11H16O5/c1-2-6(13)10-8(15-10)3-4-9-11(16-9)7(14)5-12/h2-4,6-14H,1,5H2/b4-3+/t6-,7-,8+,9+,10+,11+/m1/s1
Topological polar surface area: 85.8
XLogP: -1.3
The molecule is an organic anion resulting from the deprotonation of the enol moiety of nocamycin I. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a nocamycin I.
IUPAC name: (1E,2E,4E,6R)-1-(2,4-dioxopyrrolidin-3-ylidene)-6-[(1S,2S,3R,5S,8S,9R,10R)-2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl]-4-methylhepta-2,4-dien-1-olate
SMILES: COC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@H]3O[C@@]12O[C@H]([C@H](C)/C=C(C)/C=C/C([O-])=C1/C(=O)CN=C1O)[C@H]3C
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][C][C][O][C@@][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][O][C@@][Ring1][N][Ring1][Branch2][O][C@H1][Branch2][Ring1][O][C@H1][Branch1][C][C][/C][=C][Branch1][C][C][/C][=C][/C][Branch1][C][O-1][=C][/C][=Branch1][C][=O][C][N][=C][Ring1][=Branch1][O][C@H1][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/p-1/b8-7+,12-9+,19-16+/t13-,14-,15-,20-,21-,22+,25+,26+/m1/s1
Topological polar surface area: 140.0
XLogP: 2.4
The molecule is a hydroxy fatty acid anion which is obtained by deprotonation of the carboxy group of 2-hydroxyhexanoic acid. It has a role as an animal metabolite. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxyhexanoic acid.
IUPAC name: 2-hydroxyhexanoate
SMILES: CCCCC(O)C(=O)[O-]
SELFIES: [C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1
Topological polar surface area: 60.4
XLogP: 1.6
The molecule is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine C.
IUPAC name: [(6aR,9S,10S,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate
SMILES: C=CC(C)(C)C1=C2C[C@@H]3[C@@H](c4cccc(c42)[NH2+]1)[C@@H](OC(C)=O)[C@@H](C)CN3C
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][C@@H1][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][NH2+1][Ring1][N][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C][N][Ring2][Ring1][C][C]
InChI: InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1
Topological polar surface area: 46.5
XLogP: 4.7
The molecule is alkaline earth metal atom with atomic number 4. It has a role as a carcinogenic agent, an adjuvant and an epitope. It is an alkaline earth metal atom and a metal allergen.
IUPAC name: beryllium
SMILES: [Be]
SELFIES: [Be]
InChI: InChI=1S/Be
Topological polar surface area: 0.0
The molecule is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a L-phenylalanine derivative. It is an enantiomer of a N-benzoyl-D-phenylalanine 2-naphthylamide.
IUPAC name: N-[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILES: OC(=N[C@@H](Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1)c1ccccc1
SELFIES: [O][C][=Branch2][Ring1][P][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C26H22N2O2/c29-25(21-12-5-2-6-13-21)28-24(17-19-9-3-1-4-10-19)26(30)27-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,30)(H,28,29)/t24-/m0/s1
Topological polar surface area: 58.2
XLogP: 5.3
The molecule is a member of the class of monomethoxyflavones that is 3'-methoxyflavone bearing an additional amino substituent at position 2' It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a monomethoxyflavone and an aromatic amine.
IUPAC name: 2-(2-amino-3-methoxyphenyl)chromen-4-one
SMILES: COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][Ring1][P][N]
InChI: InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
Topological polar surface area: 61.6
XLogP: 2.9
The molecule is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 3 and 4 of methylquinate with two molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It is an alkyl caffeate ester, a quinic acid and a methyl ester. It derives from a trans-caffeic acid and a (-)-quinic acid.
IUPAC name: methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
SMILES: COC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
SELFIES: [C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C27H28O12/c1-36-21-12-16(4-8-18(21)29)6-10-24(33)39-25-20(31)13-27(35,26(34)37-2)14-22(25)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h3-12,20,22,25,28-31,35H,13-14H2,1-2H3/b9-5+,10-6+/t20-,22-,25+,27-/m1/s1
Topological polar surface area: 189.0
XLogP: 2.2
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 3, 6 and 8, an isoprenyl group at position 1 and a 2-methylbut-3-en-2-yl group at position 5. It is isolated from the root barks of Cudrania tricuspidata and exhibits cytotoxicity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an anti-inflammatory agent. It is a member of xanthones and a polyphenol.
IUPAC name: 2,3,6,8-tetrahydroxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one
SMILES: C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][=N][O][C][Ring2][Ring1][Branch2][=Ring2][Ring1][C]
InChI: InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3
Topological polar surface area: 107.0
XLogP: 6.0