introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a UDP-amino sugar having N-acetyl-alpha-D-glucosamine as the amino sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine(2-).
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
Topological polar surface area: 300.0
XLogP: -6.6
The molecule is a member of the class of indazoles carrying benzyl and 3-(dimethylamino)propyl groups at positions 1 and 3 respectively. A locally-acting nonsteroidal anti-inflammatory drug that also exhibits local anaesthetic and analgesic properties. It has a role as a central nervous system stimulant, a non-steroidal anti-inflammatory drug, a hallucinogen, a local anaesthetic and an analgesic. It is a member of indazoles, an aromatic ether and a tertiary amino compound. It is a conjugate base of a benzydamine(1+).
IUPAC name: 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine
SMILES: CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
SELFIES: [C][N][Branch1][C][C][C][C][C][O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
Topological polar surface area: 30.3
XLogP: 3.9
The molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide, an organoiodine compound and a pentol.
IUPAC name: 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILES: C[C@H](O)C(O)=Nc1c(I)c(C(O)=NC(CO)CO)c(I)c(C(O)=NC(CO)CO)c1I
SELFIES: [C][C@H1][Branch1][C][O][C][Branch1][C][O][=N][C][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][C][Branch1][Ring1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][C][Branch1][Ring1][C][O][C][O][=C][Ring2][Ring1][Branch2][I]
InChI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1
Topological polar surface area: 188.0
XLogP: -2.4
The molecule is a pyrrole having formyl and hydroxymethyl substituents at positions 2 and 5 respectively; useful as indicator of advanced stages of the Maillard reaction, which produces advanced glycation end-products (AGEs). It has a role as a hapten. It is a member of pyrroles, an aldehyde and an aromatic primary alcohol.
IUPAC name: 5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde
SMILES: O=Cc1ccc(CO)[nH]1
SELFIES: [O][=C][C][=C][C][=C][Branch1][Ring1][C][O][NH1][Ring1][#Branch1]
InChI: InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2
Topological polar surface area: 53.1
XLogP: -0.3
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[({(E)-[(3E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A broad-spectrum fungicide. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an olefinic compound, a dichlorobenzene, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
IUPAC name: (2E)-2-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILES: CN=C(O)/C(=N/OC)c1ccccc1CO/N=C(C)/C=C/c1c(Cl)cccc1Cl
SELFIES: [C][N][=C][Branch1][C][O][/C][=Branch1][Ring2][=N][/O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][/N][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C21H21Cl2N3O3/c1-14(11-12-17-18(22)9-6-10-19(17)23)25-29-13-15-7-4-5-8-16(15)20(26-28-3)21(27)24-2/h4-12H,13H2,1-3H3,(H,24,27)/b12-11+,25-14+,26-20+
Topological polar surface area: 72.3
XLogP: 5.1
The molecule is a hydrochloride resulting from the reaction of equimolar amounts of ent-tamulosin and hydrogen chloride. It contains an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin hydrochloride.
IUPAC name: 5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrochloride
SMILES: CCOc1ccccc1OCCN[C@@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl
SELFIES: [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N].[Cl]
InChI: InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m0./s1
Topological polar surface area: 108.0
The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydropyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzoic acid with the amino group of cyclopropylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an organofluorine compound, a pyrazolopyridine, an aromatic amine, a secondary amino compound and a member of cyclopropanes.
IUPAC name: N-cyclopropyl-3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-4-methylbenzamide
SMILES: Cc1ccc(C(O)=NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F
SELFIES: [C][C][=C][C][=C][Branch1][O][C][Branch1][C][O][=N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][Branch2][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F]
InChI: InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)
Topological polar surface area: 79.3
XLogP: 3.5
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](O[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(24)21-9-13(28)10(25)7(3-23)35-19(9)33-4-8-12(27)14(29)16(31)20(36-8)37-17-15(30)11(26)6(2-22)34-18(17)32/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18?,19-,20-/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a 3-p-mentha-1,8-dien-3-yl (limonene) group. It is a phytocannabinoid, a member of resorcinols, a polyketide and a dihydroxybenzoic acid. It derives from an olivetolic acid. It is a conjugate acid of a cannabidiolate.
IUPAC name: 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@H1][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C][O]
InChI: InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1
Topological polar surface area: 77.8
XLogP: 6.6
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with methanol. It has a role as a plant metabolite, a flavouring agent and a fragrance. It derives from a tetradecanoic acid.
IUPAC name: methyl tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3
Topological polar surface area: 26.3
XLogP: 6.8
The molecule is the dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid; major species at pH 7.3. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a 4-hydroxy-4-methyl-2-oxoglutaric acid.
IUPAC name: 2-hydroxy-2-methyl-4-oxopentanedioate
SMILES: CC(O)(CC(=O)C(=O)[O-])C(=O)[O-]
SELFIES: [C][C][Branch1][C][O][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2
Topological polar surface area: 118.0
XLogP: 0.0
The molecule is a CMP-N-acyl-beta-neuraminic acid in which the N-acyl group is glycoloyl. It has a role as a mouse metabolite. It is a conjugate acid of a CMP-N-glycoloyl-beta-neuraminate(2-).
IUPAC name: (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@@]3(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][=Branch1][C][C@@H1][O][C@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O][C][Branch1][C][O][=N][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1
Topological polar surface area: 341.0
XLogP: -7.4
The molecule is a 3-phenylpropionate ester. It has a role as an anabolic agent and an androgen. It derives from a nandrolone.
IUPAC name: [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1
Topological polar surface area: 43.4
XLogP: 5.1
The molecule is a secondary amino compound, a substituted aniline, a C-nitro compound, a cyclic ketone, a triol and a secondary alpha-hydroxy ketone.
IUPAC name: (2R,3R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-(4-nitroanilino)cyclohexan-1-one
SMILES: O=C1[C@@H](O)[C@@H](Nc2ccc([N+](=O)[O-])cc2)C[C@H](CO)[C@H]1O
SELFIES: [O][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1
Topological polar surface area: 136.0
XLogP: 0.6
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-L-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-L-tagatose 6-phosphate. It is an enantiomer of a keto-D-tagatose 6-phosphate(2-).
IUPAC name: [(2S,3R,4R)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
SMILES: O=C(CO)[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6+/m0/s1
Topological polar surface area: 170.0
XLogP: -4.5
The molecule is a phosphatidylethanolamine 38:5 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine. It is a tautomer of a 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][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][N]
InChI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41H,3-10,12,14-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-/m1/s1
Topological polar surface area: 139.0
XLogP: 11.8
The molecule is a mixture of (E)- and (Z)-dimethomorph in an unspecified ratio. It is used as a systemic fungicide used on vines, potatoes, and greenhouse crops; only the Z isomer has fungicidal activity. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains an (E)-dimethomorph and a (Z)-dimethomorph.
IUPAC name: (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILES: COc1ccc(/C(=C/C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][/C][=Branch1][=C][=C][/C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][O][C]
InChI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
Topological polar surface area: 48.0
XLogP: 3.9
The molecule is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4'. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is a member of chalcones and a member of phenols.
IUPAC name: (E)-1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one
SMILES: O=C(/C=C/c1ccccc1)c1ccc(O)cc1
SELFIES: [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+
Topological polar surface area: 37.3
XLogP: 2.7
The molecule is a branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-18.
IUPAC name: 18-methylnonadec-1-ene
SMILES: C=CCCCCCCCCCCCCCCCC(C)C
SELFIES: [C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C20H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h4,20H,1,5-19H2,2-3H3
Topological polar surface area: 0.0
XLogP: 10.2
The molecule is a 5-HETrE consisting of (6E,8Z,11Z)-icosatrienoic acid in which the 5-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite.
IUPAC name: (5S,6E,8Z,11Z)-5-hydroxyicosa-6,8,11-trienoic acid
SMILES: CCCCCCCC/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+/t19-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.9
The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as eicosanoyl It has a role as a mouse metabolite. It derives from an icosanoic acid.
IUPAC name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosanamide
SMILES: CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1
Topological polar surface area: 69.6
XLogP: 15.5
The molecule is an aci-nitro compound resulting from the formal oxidation of the oxime nitrogen of an omega-(methylsulfany)-(E)-alkanal oxime. It is an aci-nitro compound and a methyl sulfide. It derives from an omega-(methylsulfanyl)-(E)-alkanal oxime.
IUPAC name: N-hydroxy-4-methylsulfanylbutan-1-imine oxide
SMILES: CSCCCC=[N+]([O-])O
SELFIES: [C][S][C][C][C][C][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C5H11NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3,(H,7,8)
Topological polar surface area: 74.3
XLogP: 0.4
The molecule is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dipalmitoylglycerol.
IUPAC name: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.0
The molecule is a dicarboxylic acid, a pyrrolidinecarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It has a role as an antinematodal drug and an excitatory amino acid agonist.
IUPAC name: (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid
SMILES: C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
SELFIES: [C][=C][Branch1][C][C][C@H1][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][Branch2][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1
Topological polar surface area: 86.6
XLogP: -1.8
The molecule is a sphingoid obtained by formal oxidation of the 3-hydroxy group of tetradecasphinganine. It is a conjugate base of a 3-dehydrotetradecasphinganine(1+).
IUPAC name: (2S)-2-amino-1-hydroxytetradecan-3-one
SMILES: CCCCCCCCCCCC(=O)[C@@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13,16H,2-12,15H2,1H3/t13-/m0/s1
Topological polar surface area: 63.3
XLogP: 3.5
The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by a (2-carboxy-6-methylphenyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding methyl ester proherbicide) to control annual and perennial broad-leaved weeds in sugar beet and other crops. It has a role as an agrochemical, a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzoic acids, a N-sulfonylurea, a member of 1,3,5-triazines, a tertiary amino compound, an aromatic ether and an organofluorine compound.
IUPAC name: 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid
SMILES: Cc1cccc(C(=O)O)c1S(=O)(=O)NC(O)=Nc1nc(OCC(F)(F)F)nc(N(C)C)n1
SELFIES: [C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][O][=N][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#C]
InChI: InChI=1S/C16H17F3N6O6S/c1-8-5-4-6-9(11(26)27)10(8)32(29,30)24-14(28)21-12-20-13(25(2)3)23-15(22-12)31-7-16(17,18)19/h4-6H,7H2,1-3H3,(H,26,27)(H2,20,21,22,23,24,28)
Topological polar surface area: 172.0
XLogP: 2.8
The molecule is a tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5. It has a role as an antibacterial drug and an Escherichia coli metabolite. It is a member of tetracyclines, a tetracenomycin and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline zwitterion.
IUPAC name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILES: CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=N)O)=C(O)[C@@]3(O)C(=O)C1=C2O
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@H1][C][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Ring1][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
Topological polar surface area: 165.0
XLogP: -0.6