introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 4, 5, and 2' are replaced by chlorines. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes.
IUPAC name: 1,2,4-trichloro-5-(2-chlorophenyl)benzene
SMILES: Clc1cc(Cl)c(-c2ccccc2Cl)cc1Cl
SELFIES: [Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=C][Cl]
InChI: InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H
Topological polar surface area: 0.0
XLogP: 6.6
The molecule is 4-Methoxy-N-phenylbenzamide in which the hydrogen at the 2 position of the phenyl group is substituted by a 2-(1-methylpiperidin-2-yl)ethyl group. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a member of piperidines and a member of benzamides.
IUPAC name: 4-methoxy-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide
SMILES: COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)
Topological polar surface area: 41.6
XLogP: 4.3
The molecule is a nitroso compound that is hydrogen sulfide in which one of the hydrogens is replaced by a nitroso group. It has a role as a signalling molecule. It is a nitroso compound, a hydracid and an inorganic molecular entity.
IUPAC name: thionitrous S-acid
SMILES: O=NS
SELFIES: [O][=N][S]
InChI: InChI=1S/HNOS/c2-1-3/h(H,2,3)
Topological polar surface area: 30.4
XLogP: 0.2
The molecule is an amino pentasaccharide consisting of alpha-sialyl, beta-D-galactosyl,N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected sequentially by (2->6), (1->4), (1->3 and (1->4)) linkages. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][#Branch1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][=Branch1][C][O]
InChI: InChI=1S/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,71-32(19)22(52)14(51)5-43)63-9-18-23(53)27(57)28(58)36(67-18)68-31-17(8-46)66-35(21(26(31)56)42-12(3)49)70-33-24(54)15(6-44)65-37(29(33)59)69-30-16(7-45)64-34(60)20(25(30)55)41-11(2)48/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,39+/m0/s1
Topological polar surface area: 511.0
XLogP: -11.5
The molecule is a nucleobase analogue that is uracil substituted with a (4-hydroxybutyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
IUPAC name: 6-(4-hydroxybutylamino)-5-(2-oxopropylideneamino)-1H-pyrimidine-2,4-dione
SMILES: CC(=O)C=Nc1c(O)nc(O)nc1NCCCCO
SELFIES: [C][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][N][C][C][C][C][O]
InChI: InChI=1S/C11H16N4O4/c1-7(17)6-13-8-9(12-4-2-3-5-16)14-11(19)15-10(8)18/h6,16H,2-5H2,1H3,(H3,12,14,15,18,19)
Topological polar surface area: 120.0
XLogP: -1.0
The molecule is an organophosphonate dianion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of etidronic acid. The major species at pH 7.3. It is a conjugate base of an etidronic acid.
IUPAC name: hydroxy-[1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate
SMILES: CC(O)(P(=O)([O-])[O-])P(=O)(O)O
SELFIES: [C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O-1][O-1][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/p-2
Topological polar surface area: 141.0
XLogP: -3.8
The molecule is a disaccharide that is beta-D-xylose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside, an alpha-D-glucoside and a glycosylxylose. It derives from a beta-D-xylose.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2CO[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch1][P][O][C@@H1][C][O][C@@H1][Branch1][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][C][O]
InChI: InChI=1S/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,10-,11-/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is an indole alkaloid that is 1H-indole substituted by a 3-hydroxy-3-methyl-2-oxobutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, a ketone, a tertiary alcohol, a N-glycosyl compound and a tertiary alpha-hydroxy ketone.
IUPAC name: 3-hydroxy-3-methyl-1-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]butan-2-one
SMILES: CC(C)(O)C(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch2][Ring1][Ring2][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][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H25NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13,15-18,21,23-26H,7,9H2,1-2H3/t13-,15-,16+,17-,18-/m1/s1
Topological polar surface area: 132.0
XLogP: -0.7
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of mannose-(1D-myo-inositol 1-phosphate)2; major species at pH 7.3. It is a conjugate base of a mannose-(1D-myo-inositol 1-phosphate)2.
IUPAC name: [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[oxido-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxymethyl]oxan-2-yl]oxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)([O-])OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][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][=Branch2][O]
InChI: InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5?,6-,7+,8-,9-,10-,11-,12+,13-,14+,15?,16-,17-,18?/m1/s1
Topological polar surface area: 392.0
XLogP: -11.0
The molecule is an androstane-3,17-dione with a 5beta-configuration. It has a role as a mouse metabolite. It is a 3-oxo-5beta-steroid and an androstane-3,17-dione.
IUPAC name: (5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1
Topological polar surface area: 34.1
XLogP: 3.6
The molecule is an inorganic radical anion, a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate acid of a (dioxido)trioxidophosphate(.2-).
SMILES: [O]OP(=O)([O-])O
SELFIES: [OH0][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-1
Topological polar surface area: 70.6
XLogP: -2.1
The molecule is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. It derives from a benzoic acid. It is a conjugate acid of a 3,5-dimethylbenzoate.
IUPAC name: 3,5-dimethylbenzoic acid
SMILES: Cc1cc(C)cc(C(=O)O)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
Topological polar surface area: 37.3
XLogP: 2.2
The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.
IUPAC name: (1R,3aS,5R,5aS,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
SMILES: C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@@H1][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring2][Ring1][C][Ring1][#Branch1]
InChI: InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7-10,12-13,17H,4-6H2,1-3H3/t7-,8-,9+,10+,12-,13+,15+/m1/s1
Topological polar surface area: 63.6
XLogP: 1.5
The molecule is a organic cation obtained by protonation of the two tertiary amino functions of vanoxerine It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a vanoxerine.
IUPAC name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine-1,4-diium
SMILES: Fc1ccc(C(OCC[NH+]2CC[NH+](CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
SELFIES: [F][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch2][O][C][C][NH1+1][C][C][NH1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][S]
InChI: InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2/p+2
Topological polar surface area: 18.1
XLogP: 5.6
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a hydroxyoctanoate. It is a conjugate base of a 2-hydroxyoctanoic acid.
IUPAC name: 2-hydroxyoctanoate
SMILES: CCCCCCC(O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1
Topological polar surface area: 60.4
XLogP: 2.7
The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(pyridin-3-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent. It is a sulfonamide, a member of acetamides, a member of piperidines and a member of pyridines.
IUPAC name: N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]acetamide
SMILES: CC(O)=Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C18H21N3O3S/c1-14(22)20-16-7-9-17(10-8-16)25(23,24)21-12-3-2-6-18(21)15-5-4-11-19-13-15/h4-5,7-11,13,18H,2-3,6,12H2,1H3,(H,20,22)
Topological polar surface area: 87.8
XLogP: 1.6
The molecule is a glycosylglucose consisting of alpha-L-arabinopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.
IUPAC name: (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
SELFIES: [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][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C11H20O10/c12-1-4-9(6(15)7(16)10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10+,11-/m0/s1
Topological polar surface area: 169.0
XLogP: -4.7
The molecule is a carbamate ester that is phenyl methylcarbamate substituted by a dimethylamino group at position 4 and a methyl group at position 3. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide and an agrochemical. It is a carbamate ester and a member of toluenes. It derives from a methylcarbamic acid.
IUPAC name: [4-(dimethylamino)-3-methylphenyl] N-methylcarbamate
SMILES: CN=C(O)Oc1ccc(N(C)C)c(C)c1
SELFIES: [C][N][=C][Branch1][C][O][O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)
Topological polar surface area: 41.6
XLogP: 1.9
The molecule is coumarin carrying a methyl group at C-4 and a succinyl-leucyl-tryrosyl side-chain at C-7. It has a role as a peptidomimetic.
IUPAC name: 4-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILES: Cc1cc(=O)oc2cc(N=C(O)[C@H](Cc3ccc(O)cc3)N=C(O)[C@H](CC(C)C)N=C(O)CCC(=O)O)ccc12
SELFIES: [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring2][#C][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring2][#Branch1][Ring2][Ring2][C]
InChI: InChI=1S/C29H33N3O8/c1-16(2)12-22(31-25(34)10-11-26(35)36)29(39)32-23(14-18-4-7-20(33)8-5-18)28(38)30-19-6-9-21-17(3)13-27(37)40-24(21)15-19/h4-9,13,15-16,22-23,33H,10-12,14H2,1-3H3,(H,30,38)(H,31,34)(H,32,39)(H,35,36)/t22-,23-/m0/s1
Topological polar surface area: 171.0
XLogP: 2.5
The molecule is a monocarboxylic acid anion that is the conjugate base of pentalenolactone E, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone E.
IUPAC name: (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate
SMILES: C=C1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@@]132
SELFIES: [C][=C][C][=Branch1][C][=O][O][C][C@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@@][Ring2][Ring1][C][Ring1][#Branch1][Ring1][=N]
InChI: InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1
Topological polar surface area: 66.4
XLogP: 3.2
The molecule is a 16-HETE(1-) that is the conjugate base of 16(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16(R)-HETE. It is an enantiomer of a 16(S)-HETE(1-).
IUPAC name: (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate
SMILES: CCCC[C@@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C@@H1][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1
Topological polar surface area: 60.4
XLogP: 5.5
The molecule is a polyprenyl phospho oligosaccharide where N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
IUPAC name: [(3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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] hydrogen 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)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)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][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71?/m1/s1
Topological polar surface area: 289.0
XLogP: 13.7
The molecule is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfanyl)phenol with the carboxy group of methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide, an agrochemical, an avicide, a xenobiotic, an environmental contaminant and an insecticide. It is a carbamate ester and an aryl sulfide. It derives from a methylcarbamic acid and a 3,5-dimethyl-4-(methylsulfanyl)phenol.
IUPAC name: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate
SMILES: CN=C(O)Oc1cc(C)c(SC)c(C)c1
SELFIES: [C][N][=C][Branch1][C][O][O][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
Topological polar surface area: 63.6
XLogP: 2.9
The molecule is a carbotricyclic compound and diterpene that is 1',2',3',3a',5',6',7',7a'-octahydrospiro[cyclohex-3-ene-1,4'-indene] which is substituted by methyl groups at the 4, 5', and 7a' positions, and by an isopropenyl group at the 3' position. It is produced in the stele of Arabidopsis roots and contributes to the direct defense against root herbivores. It is a diterpene, a spiro compound and a carbotricyclic compound.
IUPAC name: (3S,3aS,4S,5R,7aS)-1',5,7a-trimethyl-3-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,4'-cyclohexene]
SMILES: C=C(C)[C@H]1CC[C@]2(C)CC[C@@H](C)[C@]3(CC=C(C)CC3)[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C@][Branch1][O][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][C@@H1][Ring1][P][Ring1][=C]
InChI: InChI=1S/C20H32/c1-14(2)17-9-11-19(5)10-8-16(4)20(18(17)19)12-6-15(3)7-13-20/h6,16-18H,1,7-13H2,2-5H3/t16-,17-,18+,19+,20-/m1/s1
Topological polar surface area: 0.0
XLogP: 6.9
The molecule is an N,N-dihydroxy-alpha-amino-acid anion obtained by deprotonation of the carboxy group of any N,N-dihydroxy-L-polyhomomethionine; major species at pH 7.3. It is a conjugate base of a N,N-dihydroxy-L-polyhomomethionine.
IUPAC name: (2S)-2-(dihydroxyamino)-5-methylsulfanylpentanoate
SMILES: CSCCC[C@@H](C(=O)[O-])N(O)O
SELFIES: [C][S][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][C][O][O]
InChI: InChI=1S/C6H13NO4S/c1-12-4-2-3-5(6(8)9)7(10)11/h5,10-11H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1
Topological polar surface area: 109.0
XLogP: -1.4
The molecule is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2. It has a role as an antibacterial agent, an iron chelator, a signalling molecule and a metabolite. It is a tautomer of a 2-heptyl-4-hydroxyquinoline.
IUPAC name: 2-heptyl-1H-quinolin-4-one
SMILES: CCCCCCCc1cc(=O)c2ccccc2[nH]1
SELFIES: [C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O]
InChI: InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)
Topological polar surface area: 29.1
XLogP: 4.9
The molecule is azobenzene substituted at the phenyl 4-positions by an amino and a nitro group. It has a role as a dye and an allergen. It is a member of azobenzenes and a primary arylamine. It derives from an azobenzene.
IUPAC name: 4-[(4-nitrophenyl)diazenyl]aniline
SMILES: Nc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][C][N][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][P]
InChI: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2
Topological polar surface area: 96.6
XLogP: 3.2
The molecule is a monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a monocarboxylic acid, a dichlorobenzene, a secondary amino compound and a member of phenols. It derives from a diclofenac.
IUPAC name: 2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)
Topological polar surface area: 69.6
XLogP: 3.7