introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 2 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene and a weak xenoestrogen. It has a role as a xenobiotic metabolite and a xenoestrogen.
IUPAC name: benzo[c]phenanthren-2-ol
SMILES: Oc1ccc2ccc3ccc4ccccc4c3c2c1
SELFIES: [O][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C18H12O/c19-15-10-9-13-6-8-14-7-5-12-3-1-2-4-16(12)18(14)17(13)11-15/h1-11,19H
Topological polar surface area: 20.2
XLogP: 5.2
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CO[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][O][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@H1][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][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]
InChI: InChI=1S/C21H37NO15/c1-6-11(26)14(29)15(30)20(33-6)37-17-12(27)8(4-23)35-21(18(17)32-3)36-16-9(5-24)34-19(31)10(13(16)28)22-7(2)25/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13+,14+,15-,16+,17-,18+,19+,20-,21-/m0/s1
Topological polar surface area: 246.0
XLogP: -5.3
The molecule is an aminonaphthalenesulfonic acid that is 2-naphthalenesulfonic acid substituted by an amino group at position 7 and a hydroxy group at position 4 respectively. It has a role as a metabolite. It is an aminonaphthalenesulfonic acid and a member of naphthols.
IUPAC name: 7-amino-4-hydroxynaphthalene-2-sulfonic acid
SMILES: Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
SELFIES: [N][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
Topological polar surface area: 109.0
XLogP: -0.9
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a geranyl group at position 3 and a prenyl group at position 5. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor.
IUPAC name: 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
SMILES: CC(C)=CCC/C(C)=C/Cc1cc(C(=O)O)cc(CC=C(C)C)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=C][O]
InChI: InChI=1S/C22H30O3/c1-15(2)7-6-8-17(5)10-12-19-14-20(22(24)25)13-18(21(19)23)11-9-16(3)4/h7,9-10,13-14,23H,6,8,11-12H2,1-5H3,(H,24,25)/b17-10+
Topological polar surface area: 57.5
XLogP: 6.8
The molecule is a triterpenoid saponin that is cucurbitacin E attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. Isolated from Machilus yaoshansis it exhibits antineoplastic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a cucurbitacin, a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, an acetate ester and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin E.
IUPAC name: [(E,6R)-6-hydroxy-6-[(8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
SELFIES: [C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][C@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch2][Ring2][=Branch1][C][=C][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][=Branch1][C][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C][C@][Ring2][Ring1][=Branch2][Branch1][C][C][C][=Branch1][C][=O][C][C@][Ring2][Ring2][Ring2][Ring2][Ring1][S][C]
InChI: InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+/t20-,21-,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1
Topological polar surface area: 217.0
XLogP: 1.4
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It derives from a [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It is a conjugate acid of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-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] 2-[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]ethanethioate
SMILES: CC1=CC(=O)[C@H](CC(=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)C1(C)C
SELFIES: [C][C][=C][C][=Branch1][C][=O][C@H1][Branch2][#Branch1][Branch2][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][C][Ring2][Branch1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,19+,23+,24+,25-,29+/m0/s1
Topological polar surface area: 406.0
XLogP: -4.6
The molecule is a carboxamidinium ion resulting from the protonation of both of the amidino groups of diminazene. The major species at pH 7.3. It has a role as an antiparasitic agent and a trypanocidal drug. It is a conjugate acid of a diminazene.
IUPAC name: [amino-[4-[[4-[amino(azaniumylidene)methyl]anilino]diazenyl]phenyl]methylidene]azanium
SMILES: N=C(N)c1ccc(NN=Nc2ccc(C(=[NH2+])[NH3+])cc2)cc1
SELFIES: [N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=NH2+1][NH3+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/p+2
Topological polar surface area: 140.0
XLogP: 1.9
The molecule is an organic potassium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin potassium.
IUPAC name: potassium;2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]chromen-4-olate
SMILES: CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+]
SELFIES: [C][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O].[K+1]
InChI: InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1/t15-;/m1./s1
Topological polar surface area: 66.4
The molecule is a vinylaziridine that consists of aziridine having a single vinyl group located at position 2. It is a vinylaziridine and a member of 2-vinylaziridines.
IUPAC name: 2-ethenylaziridine
SMILES: C=CC1CN1
SELFIES: [C][=C][C][C][N][Ring1][Ring1]
InChI: InChI=1S/C4H7N/c1-2-4-3-5-4/h2,4-5H,1,3H2
Topological polar surface area: 21.9
XLogP: 0.2
The molecule is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a bridged compound, a cyclic ether, a macrolide and a secondary alcohol.
IUPAC name: (1S,5S,9E,11S,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one
SMILES: C[C@H]1CCC/C=C/[C@H]2C=C[C@H](O)[C@H](CC(=O)O1)O2
SELFIES: [C][C@H1][C][C][C][/C][=C][/C@H1][C][=C][C@H1][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=Branch1][C][=O][O][Ring1][S][O][Ring1][O]
InChI: InChI=1S/C14H20O4/c1-10-5-3-2-4-6-11-7-8-12(15)13(18-11)9-14(16)17-10/h4,6-8,10-13,15H,2-3,5,9H2,1H3/b6-4+/t10-,11-,12-,13-/m0/s1
Topological polar surface area: 55.8
XLogP: 1.6
The molecule is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a diphosphooxymethyl group. It has a role as a bacterial metabolite. It is a member of furans, an organic diphosphate and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl diphosphate(2-).
IUPAC name: [5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate
SMILES: NCc1cc(COP(=O)(O)OP(=O)(O)O)co1
SELFIES: [N][C][C][=C][C][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][O][Ring1][#C]
InChI: InChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)
Topological polar surface area: 152.0
XLogP: -5.5
The molecule is trianion of N-acetyl-L-gamma-glutamyl phosphate arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-gamma-glutamyl phosphate.
IUPAC name: (2S)-2-acetamido-5-oxo-5-phosphonatooxypentanoate
SMILES: CC([O-])=N[C@@H](CCC(=O)OP(=O)([O-])O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][S][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-3/t5-/m0/s1
Topological polar surface area: 159.0
XLogP: -2.6
The molecule is a silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent.
IUPAC name: chloro(trimethyl)silane
SMILES: C[Si](C)(C)Cl
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][Cl]
InChI: InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3
Topological polar surface area: 0.0
The molecule is the inorganic chloride salt of yttrium(III) It has a role as a catalyst. It is an inorganic chloride and a yttrium molecular entity.
IUPAC name: yttrium(3+);trichloride
SMILES: [Cl-].[Cl-].[Cl-].[Y+3]
SELFIES: [Cl-1].[Cl-1].[Cl-1].[Y+3]
InChI: InChI=1S/3ClH.Y/h3*1H;/q;;;+3/p-3
Topological polar surface area: 0.0
The molecule is a medium-chain polyunsaturated fatty acid that is dodecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a medium-chain fatty acid, a polyunsaturated fatty acid and a straight-chain fatty acid. It is a conjugate acid of a (3E,5Z)-dodecadienoate.
IUPAC name: (3E,5Z)-dodeca-3,5-dienoic acid
SMILES: CCCCCC/C=C\C=C\CC(=O)O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][=C][\C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-10H,2-6,11H2,1H3,(H,13,14)/b8-7-,10-9+
Topological polar surface area: 37.3
XLogP: 4.0
The molecule is an organic chloride salt having methyltrioctylammonium as the cation. It has a role as a phase-transfer catalyst. It is a quaternary ammonium salt and an organic chloride salt. It contains a methyltrioctylammonium.
IUPAC name: methyl(trioctyl)azanium;chloride
SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]
SELFIES: [C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C].[Cl-1]
InChI: InChI=1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is a 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
IUPAC name: (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Ring2][Branch2][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Branch1][C][C][C]
InChI: InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1
Topological polar surface area: 20.2
XLogP: 7.7
The molecule is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of N-acetyl-LL-2,6-diaminopimelic acid. It derives from a pimelate(2-). It is a conjugate base of a N-acetyl-LL-2,6-diaminopimelic acid.
IUPAC name: (2S,6S)-2-acetamido-6-aminoheptanedioate
SMILES: CC([O-])=N[C@@H](CCC[C@H](N)C(=O)[O-])C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-,7-/m0/s1
Topological polar surface area: 135.0
XLogP: -2.1
The molecule is the epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with beta-configuration at both C-5 and C-6. It has a role as a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (1S,2R,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CCCC[C@]5(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][O][C@][Ring1][Ring1][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1
Topological polar surface area: 12.5
XLogP: 9.1
The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, 6-carboxy-1-phenylhex-2-en-1-yl group at positions 6 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 8. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.
IUPAC name: (E)-7-[8-[(E)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid
SMILES: O=C(O)CCC/C=C/C(c1ccccc1)c1c(O)c2c(c(C(/C=C/c3ccccc3)CCCC(=O)O)c1O)OC(c1ccccc1)CC2=O
SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][/C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][=Branch1][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch1][O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=C][=O]
InChI: InChI=1S/C41H40O8/c42-32-26-33(29-18-9-3-10-19-29)49-41-36(30(20-13-23-35(45)46)25-24-27-14-5-1-6-15-27)39(47)37(40(48)38(32)41)31(28-16-7-2-8-17-28)21-11-4-12-22-34(43)44/h1-3,5-11,14-19,21,24-25,30-31,33,47-48H,4,12-13,20,22-23,26H2,(H,43,44)(H,45,46)/b21-11+,25-24+
Topological polar surface area: 141.0
XLogP: 8.0
The molecule is an amino phenol (one of the three possible isomers) which has the single amino substituent located para to the phenolic -OH group. It has a role as a metabolite and an allergen.
IUPAC name: 4-aminophenol
SMILES: Nc1ccc(O)cc1
SELFIES: [N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
Topological polar surface area: 46.2
XLogP: 0.0
The molecule is an L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of glutamic acid with the amino group of tyramine. It has a role as a bacterial metabolite. It is a L-glutamine derivative and a dicarboxylic acid monoamide. It derives from a tyramine. It is a tautomer of a gamma-glutamyltyramine zwitterion.
IUPAC name: (2S)-2-amino-5-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=NCCc1ccc(O)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][C][Branch1][C][O][=N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H18N2O4/c14-11(13(18)19)5-6-12(17)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/t11-/m0/s1
Topological polar surface area: 113.0
XLogP: -2.2
The molecule is the arenesulfonate that is the dianion formed by proton loss from each of the sulfo groups in 2,2'-disulfoazobenzene; major microspecies at pH 7.3. It is a conjugate base of a 2,2'-disulfoazobenzene.
IUPAC name: 2-[(2-sulfonatophenyl)diazenyl]benzenesulfonate
SMILES: O=S(=O)([O-])c1ccccc1N=Nc1ccccc1S(=O)(=O)[O-]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2
Topological polar surface area: 156.0
XLogP: 1.0
The molecule is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both acetyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
IUPAC name: [(2S)-2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] acetate
SMILES: CC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch2][Ring1][=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][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C19H32O15/c1-7(21)29-4-9(32-8(2)22)5-30-18-17(28)15(26)13(24)11(34-18)6-31-19-16(27)14(25)12(23)10(3-20)33-19/h9-20,23-28H,3-6H2,1-2H3/t9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-/m1/s1
Topological polar surface area: 231.0
XLogP: -4.4
The molecule is a member of the class of benzyl alcohols that is alpha-methylbenzyl alcohol substituted by a methoxy group at position 4. It is a monomethoxybenzene and a member of benzyl alcohols.
IUPAC name: 1-(4-methoxyphenyl)ethanol
SMILES: COc1ccc(C(C)O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3
Topological polar surface area: 29.5
XLogP: 1.8
The molecule is a monocarboxylic acid oxidation product of abacavir, in which the C-5' hydroxymethyl group has been oxidised to a carboxy group. One of the two major metabolites of abacavir in humans (the other is the 5'-glucuronide, CHEBI:64189). It has a role as a metabolite. It derives from an abacavir.
IUPAC name: (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid
SMILES: N=c1nc2c(ncn2[C@H]2C=C[C@@H](C(=O)O)C2)c(NC2CC2)[nH]1
SELFIES: [N][=C][N][=C][C][Branch2][Ring1][Ring2][N][=C][N][Ring1][Branch1][C@H1][C][=C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][NH1][Ring2][Ring1][Branch1]
InChI: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)/t7-,9+/m1/s1
Topological polar surface area: 119.0
XLogP: 1.0
The molecule is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and an oxo monocarboxylic acid. It derives from a lactucin and an oxalic acid.
IUPAC name: 2-[[(3aR,4S,9aS,9bR)-4-hydroxy-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid
SMILES: CC1=C2C(=O)C=C(COC(=O)C(=O)O)[C@@H]2[C@H]2OC(=O)C(C)[C@@H]2[C@@H](O)C1
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][N][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C@@H1][Ring1][=N][C@H1][O][C][=Branch1][C][=O][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C@@H1][Branch1][C][O][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C17H18O8/c1-6-3-9(18)12-7(2)16(22)25-14(12)13-8(4-10(19)11(6)13)5-24-17(23)15(20)21/h4,7,9,12-14,18H,3,5H2,1-2H3,(H,20,21)/t7?,9-,12+,13-,14-/m0/s1
Topological polar surface area: 127.0
XLogP: -0.1
The molecule is a hydrochloride obtained by reaction of (R)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It contains a (R)-nefopam(1+). It is an enantiomer of a (S)-nefopam hydrochloride.
IUPAC name: (1R)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;hydrochloride
SMILES: CN1CCO[C@H](c2ccccc2)c2ccccc2C1.Cl
SELFIES: [C][N][C][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C].[Cl]
InChI: InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H/t17-;/m1./s1
Topological polar surface area: 12.5
The molecule is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a plant metabolite and a flavouring agent. It is a monoterpenoid, a medium-chain fatty acid and a monounsaturated fatty acid. It derives from a citronellal.
IUPAC name: 3,7-dimethyloct-6-enoic acid
SMILES: CC(C)=CCCC(C)CC(=O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)
Topological polar surface area: 37.3
XLogP: 3.0