introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a C-nitro compound that is nitrobenzene in which one of the ortho- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes.
IUPAC name: 1-chloro-2-nitrobenzene
SMILES: O=[N+]([O-])c1ccccc1Cl
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
InChI: InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
Topological polar surface area: 45.8
XLogP: 2.2
The molecule is a hydroxy monocarboxylic acid. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate.
IUPAC name: (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid
SMILES: O=C(O)[C@H]1CC[C@H](O)[C@H](O)C1
SELFIES: [O][=C][Branch1][C][O][C@H1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][Branch2]
InChI: InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1
Topological polar surface area: 77.8
XLogP: -0.6
The molecule is a diamine that is toluene in which both of the hydrogens ortho- to the methyl group are replaced by amino groups. It has a role as a mutagen. It is a diamine and a primary amino compound. It derives from a hydride of a toluene.
IUPAC name: 2-methylbenzene-1,3-diamine
SMILES: Cc1c(N)cccc1N
SELFIES: [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N]
InChI: InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
Topological polar surface area: 52.0
XLogP: 0.9
The molecule is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.
IUPAC name: [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILES: C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
SELFIES: [C][N+1][Branch1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Ring2][Ring1][=Branch1][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11?,12-,13+,16-,17+
Topological polar surface area: 116.0
XLogP: 2.3
The molecule is a hydrocarbyl anion. It is a conjugate base of a methane. It is a conjugate acid of a methanediide.
IUPAC name: carbanide
SMILES: [CH3-]
SELFIES: [CH3-1]
InChI: InChI=1S/CH3/h1H3/q-1
Topological polar surface area: 0.0
XLogP: 0.6
The molecule is an optically active form of asparaginate having L-configuration. It is an asparaginate and a L-alpha-amino acid anion. It is a conjugate base of a L-asparagine. It is an enantiomer of a D-asparaginate.
IUPAC name: (2S)-2,4-diamino-4-oxobutanoate
SMILES: N=C([O-])C[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1
Topological polar surface area: 109.0
XLogP: -2.8
The molecule is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked (1->3), (1->4) and (1->3) respectively, with an alpha-L-fucose residue linked (1->2) to the galactose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[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]4N=C(C)O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][#Branch1][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=N][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Branch1][O][O]
InChI: InChI=1S/C36H61N3O25/c1-9-20(47)26(53)27(54)35(56-9)64-31-30(63-33-17(37-10(2)44)24(51)21(48)13(5-40)58-33)23(50)15(7-42)59-36(31)61-28-16(8-43)60-34(18(25(28)52)38-11(3)45)62-29-19(39-12(4)46)32(55)57-14(6-41)22(29)49/h9,13-36,40-43,47-55H,5-8H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)/t9-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33+,34-,35-,36-/m0/s1
Topological polar surface area: 433.0
XLogP: -9.0
The molecule is a 2-lysophosphatidic acid. It has a role as a mitogen and a human metabolite. It derives from an octadec-9-enoic acid.
IUPAC name: (2-hydroxy-3-phosphonooxypropyl) (E)-octadec-9-enoate
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COP(=O)(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][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9+
Topological polar surface area: 113.0
XLogP: 5.2
The molecule is a methyl ester derived from tuberonic acid. It has a role as a plant metabolite. It is a methyl ester, a member of cyclopentanones, a primary alcohol and a homoallylic alcohol. It derives from a tuberonic acid.
IUPAC name: methyl 2-[(1R,2S)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetate
SMILES: COC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CCO
SELFIES: [C][O][C][=Branch1][C][=O][C][C@H1][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][C][/C][=C][\C][C][O]
InChI: InChI=1S/C13H20O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h2-3,10-11,14H,4-9H2,1H3/b3-2-/t10-,11+/m1/s1
Topological polar surface area: 63.6
XLogP: 0.7
The molecule is a 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a substituted pyrrolin-1-yl group at the 7-position. It has a role as a topoisomerase IV inhibitor, an antimicrobial agent and an antibacterial drug. It is a monocarboxylic acid, a 1,8-naphthyridine derivative, a quinolone antibiotic and a fluoroquinolone antibiotic.
IUPAC name: 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES: CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN
SELFIES: [C][O][/N][=C][\C][N][Branch2][Ring1][P][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][C][N]
InChI: InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+
Topological polar surface area: 121.0
XLogP: -0.7
The molecule is a BODIPY dye having a phenyl substituent at the 5-position and a (2-carboxyethyl) substituent at the 3-position. It has a role as a fluorochrome. It is a BODIPY dye and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
IUPAC name: 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoic acid
SMILES: O=C(O)CCC1=[N+]2C(=Cc3ccc(-c4ccccc4)n3[B-]2(F)F)C=C1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=N+1][C][=Branch2][Ring1][#Branch2][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][B-1][Ring1][#C][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H15BF2N2O2/c20-19(21)22-14(9-11-18(24)25)6-7-15(22)12-16-8-10-17(23(16)19)13-4-2-1-3-5-13/h1-8,10,12H,9,11H2,(H,24,25)
Topological polar surface area: 45.2
The molecule is an N-silyl compound that is diethylamine in which the amino hydrogen is replaced by a trimethylsilyl group. N-(trimethylsilyl)diethylamine is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It derives from a diethylamine.
IUPAC name: N-ethyl-N-trimethylsilylethanamine
SMILES: CCN(CC)[Si](C)(C)C
SELFIES: [C][C][N][Branch1][Ring1][C][C][Si][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C7H19NSi/c1-6-8(7-2)9(3,4)5/h6-7H2,1-5H3
Topological polar surface area: 3.2
The molecule is an organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans-farnesyl diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-trans,6-trans-farnesyl diphosphate.
IUPAC name: [oxido-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/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][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+
Topological polar surface area: 122.0
XLogP: 2.3
The molecule is a member of the class of resorcinols that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a methyl ketone, a member of resorcinols, an enol, an enone, an aromatic ether and an aromatic ketone. It derives from a filicinic acid.
IUPAC name: 2-acetyl-4-[[3-acetyl-2,4-dihydroxy-6-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILES: CC(=O)C1=C(O)C(Cc2c(OCC=C(C)C)cc(O)c(C(C)=O)c2O)=C(O)C(C)(CC=C(C)C)C1=O
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring1][#C][C][C][=C][Branch1][=Branch2][O][C][C][=C][Branch1][C][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][S][O][=C][Branch1][C][O][C][Branch1][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C28H34O8/c1-14(2)8-10-28(7)26(34)19(25(33)23(17(6)30)27(28)35)12-18-21(36-11-9-15(3)4)13-20(31)22(16(5)29)24(18)32/h8-9,13,31-34H,10-12H2,1-7H3
Topological polar surface area: 141.0
XLogP: 5.0
The molecule is the zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group. It is the major species present at physiological pH. It is a tautomer of a 5-aminolevulinic acid.
IUPAC name: 5-azaniumyl-4-oxopentanoate
SMILES: NCC(=O)CCC(=O)O
SELFIES: [N][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
Topological polar surface area: 84.8
XLogP: -3.2
The molecule is a styrylquinoline that is trans-2-styrylquinoline in which the the phenyl group has been substituted at position 2 by a hydroxy group. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. The major species at pH 7.3 It has a role as an angiogenesis inhibitor. It is a styrylquinoline and a member of phenols. It derives from a trans-2-styrylquinoline. It is a conjugate base of a quininib(1+).
IUPAC name: 2-[(E)-2-quinolin-2-ylethenyl]phenol
SMILES: Oc1ccccc1/C=C/c1ccc2ccccc2n1
SELFIES: [O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]
InChI: InChI=1S/C17H13NO/c19-17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15/h1-12,19H/b12-10+
Topological polar surface area: 33.1
XLogP: 4.1
The molecule is an enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an aromatic ether, a methyl sulfide, a member of imidazoles, an enamine, a member of benzenes, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of a neticonazole(1+).
IUPAC name: 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole
SMILES: CCCCCOc1ccccc1/C(=C\SC)n1ccnc1
SELFIES: [C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch1][Ring2][=C][\S][C][N][C][=C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+
Topological polar surface area: 52.4
XLogP: 4.1
The molecule is the S-vinylacetyl derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a vinylacetyl-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] but-3-enethioate
SMILES: C=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
SELFIES: [C][=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/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)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/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.9
The molecule is dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-glucitol 6-phosphate.
IUPAC name: [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
SMILES: O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
Topological polar surface area: 174.0
XLogP: -4.4
The molecule is an anthracycline cation that is the conjugate acid of daunorubicin, arising from protonation of the amino group. It is a conjugate acid of a daunorubicin.
IUPAC name: [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium
SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][#C][O][C@H1][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2]
InChI: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1
Topological polar surface area: 188.0
XLogP: 1.8
The molecule is a member of the class of cinnolines that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is a member of cinnolines, an oxo carboxylic acid and an oxacycle.
IUPAC name: 1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid
SMILES: CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
SELFIES: [C][C][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=C][O][C][O][Ring1][#Branch1]
InChI: InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)
Topological polar surface area: 88.4
XLogP: 2.1
The molecule is a quercetin bissulfate having sulfo groups at positions 3 and 3'. It is a trihydroxyflavone and a quercetin bissulfate. It is a conjugate acid of a quercetin 3,3'-bissulfate(3-).
IUPAC name: [5,7-dihydroxy-2-(4-hydroxy-3-sulfooxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate
SMILES: O=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][N][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=N][Ring1][Branch2]
InChI: InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)
Topological polar surface area: 231.0
XLogP: 1.0
The molecule is an organic phosphate, an organophosphate insecticide, an organochlorine insecticide, an organochlorine acaricide and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical.
IUPAC name: [(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate
SMILES: CCOP(=O)(OCC)O/C(=C/Cl)c1ccc(Cl)cc1Cl
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][/C][=Branch1][Ring1][=C][/Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+
Topological polar surface area: 44.8
XLogP: 3.1
The molecule is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of N-acetyl-beta-muramic acid 6-phosphate. It is a conjugate base of a N-acetyl-beta-muramic acid 6-phosphate.
IUPAC name: (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonatooxymethyl)oxan-4-yl]oxypropanoate
SMILES: CC([O-])=N[C@@H]1[C@@H](O[C@H](C)C(=O)[O-])[C@H](O)[C@@H](COP(=O)([O-])O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][Branch1][O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1
Topological polar surface area: 201.0
XLogP: -3.2
The molecule is a phenothiazine substituted on nitrogen by a (1-methylpyrrolidin-3-yl)methyl group; a first-generation antihistamine with anticholinergic properties. It has a role as a histamine antagonist, a cholinergic antagonist and an antipruritic drug. It is a member of phenothiazines and a N-alkylpyrrolidine.
IUPAC name: 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine
SMILES: CN1CCC(CN2c3ccccc3Sc3ccccc32)C1
SELFIES: [C][N][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3
Topological polar surface area: 31.8
XLogP: 5.2
The molecule is a member of the class of indolones obtained by formal 2,2'-oxidative coupling of two molecules of 3-oxo-2,3-dihydroindole-5-sulfonic acids. It has a role as a food colouring and a histological dye. It is a member of indolones, an olefinic compound, an enone, an arenesulfonic acid and a ring assembly. It is a conjugate acid of an indigo carmine(2-).
IUPAC name: 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid
SMILES: O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21
SELFIES: [O][=C][C][Branch2][Ring1][=Branch2][C][NH1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Ring1][=N][O][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][O]
InChI: InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)
Topological polar surface area: 191.0
XLogP: 0.2
The molecule is a tetracosenoate that is the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of a (15Z)-tetracosenoic acid.
IUPAC name: (Z)-tetracos-15-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9-
Topological polar surface area: 40.1
XLogP: 11.2
The molecule is a member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group. It is a member of (trifluoromethyl)benzenes, a monocarboxylic acid amide, a member of monofluorobenzenes, a nitrile, a sulfone and a tertiary alcohol.
IUPAC name: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
SMILES: CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1
SELFIES: [C][C][Branch1][C][O][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N]
InChI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
Topological polar surface area: 116.0
XLogP: 2.3