introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an iminium ion that forms the cationic portion of the histological dye 'iodine green'. It is an iminium ion and a quaternary ammonium ion.
IUPAC name: [4-[(E)-[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium
SMILES: Cc1cc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](C)(C)C)cc2)ccc1N(C)C
SELFIES: [C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][#Branch2][N][Branch1][C][C][C]
InChI: InChI=1S/C27H35N3/c1-20-19-23(13-18-26(20)29(4)5)27(21-9-14-24(15-10-21)28(2)3)22-11-16-25(17-12-22)30(6,7)8/h9-19H,1-8H3/q+2
Topological polar surface area: 6.2
XLogP: 5.1
The molecule is a benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. It is a N-alkylpyrrolidine, a member of benzamides, a tertiary amino compound and a member of monochlorobenzenes.
IUPAC name: N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide
SMILES: CNc1cc(OC)c(C(O)=NC2CCN(Cc3ccccc3)C2C)cc1Cl
SELFIES: [C][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][O][=N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][=C][Ring2][Ring1][Branch2][Cl]
InChI: InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)
Topological polar surface area: 53.6
XLogP: 3.9
The molecule is a tertiary carboxamide resulting from the formal condensation between of the carboxy group of p-octylbenzoic acid with the amino group of 4-hydroxypiperidine. It has a role as an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is a N-acylpiperidine, a tertiary carboxamide and a secondary alcohol.
IUPAC name: (4-hydroxypiperidin-1-yl)-(4-octylphenyl)methanone
SMILES: CCCCCCCCc1ccc(C(=O)N2CCC(O)CC2)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][#C]
InChI: InChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)20(23)21-15-13-19(22)14-16-21/h9-12,19,22H,2-8,13-16H2,1H3
Topological polar surface area: 40.5
XLogP: 5.3
The molecule is a gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). It is a gallate ester, a monocarboxylic acid and a tertiary alcohol. It derives from a gallic acid and a (-)-quinic acid.
IUPAC name: (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
SMILES: O=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][Ring1][Branch2][O][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1
Topological polar surface area: 185.0
XLogP: -1.2
The molecule is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of phenylacetylglycine. The major species of phenylacetylglycine at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a phenylacetylglycine.
IUPAC name: 2-[(2-phenylacetyl)amino]acetate
SMILES: O=C(O)CN=C([O-])Cc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-1
Topological polar surface area: 69.2
XLogP: 1.4
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-methylglutaric acid. It has a role as a mammalian metabolite. It is a conjugate base of a 2-methylglutaric acid.
IUPAC name: 2-methylpentanedioate
SMILES: CC(CCC(=O)[O-])C(=O)[O-]
SELFIES: [C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2
Topological polar surface area: 80.3
XLogP: 1.4
The molecule is the dimethanesulfonate salt of almitrine. It has a role as a central nervous system stimulant. It contains an almitrine.
IUPAC name: 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methanesulfonic acid
SMILES: C=CCN=c1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)[nH]c(=NCC=C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O
SELFIES: [C][=C][C][N][=C][N][=C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1][NH1][C][=Branch1][Branch1][=N][C][C][=C][NH1][Ring2][Ring1][#C].[C][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4)
Topological polar surface area: 195.0
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z)-hexadecadienoyl-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] (2E,7Z)-hexadeca-2,7-dienethioate
SMILES: CCCCCCCC/C=C\CCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][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/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,16-17,24-26,30-32,36,47-48H,4-10,13-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b12-11-,17-16+/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.6
The molecule is a butenolide that is (5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is an enone, a butenolide and a monoalkyl phosphate. It is a conjugate acid of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-).
IUPAC name: [4-(6-methylheptanoyl)-5-oxo-2H-furan-3-yl]methyl dihydrogen phosphate
SMILES: CC(C)CCCCC(=O)C1=C(COP(=O)(O)O)COC1=O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C][Ring1][O][=O]
InChI: InChI=1S/C13H21O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9H,3-8H2,1-2H3,(H2,16,17,18)
Topological polar surface area: 110.0
XLogP: 0.4
The molecule is a CMP-sugar having 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. It is a conjugate acid of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(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-4,5-dihydroxy-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](O)[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][O][C@@H1][O][C@H1][Branch2][Ring2][N][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][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][P][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O][C][Branch1][C][O][=N][Ring2][Ring2][Branch1]
InChI: InChI=1S/C18H28N3O16P/c19-9-1-2-21(17(31)20-9)15-13(28)12(27)8(35-15)5-34-38(32,33)37-18(16(29)30)3-6(23)10(25)14(36-18)11(26)7(24)4-22/h1-2,6-8,10-15,22-28H,3-5H2,(H,29,30)(H,32,33)(H2,19,20,31)/t6-,7+,8+,10+,11+,12+,13+,14+,15+,18+/m0/s1
Topological polar surface area: 312.0
XLogP: -6.7
The molecule is a beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. It has a role as a metabolite. It is a beta-diketone, a polyphenol and a diarylheptanoid. It derives from a curcumin.
IUPAC name: 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione
SMILES: COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3
Topological polar surface area: 93.1
XLogP: 2.8
The molecule is an organofluorine compound that is 3-phenylpropan-1-ol bearing a trifluoromethyl group at position 3 on the phenyl ring. It is an organofluorine compound and a member of propan-1-ols.
IUPAC name: 3-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILES: OCCCc1cccc(C(F)(F)F)c1
SELFIES: [O][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2
Topological polar surface area: 20.2
XLogP: 2.7
The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and benzoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomers). Isolated from the roots of Celastrus orbiculatus and Microtropis fokienensis and exhibits cytotoxic and antitubercular properties. It has a role as an antineoplastic agent, an antitubercular agent, a NF-kappaB inhibitor and a plant metabolite. It is a benzoate ester, a bridged compound, an acetate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
IUPAC name: [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
SMILES: CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccccc1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C@][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring1][S][Ring2][Ring1][C][C][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C38H40O9/c1-23-21-29(44-33(40)25-15-9-6-10-16-25)32(43-24(2)39)37(5)30(45-34(41)26-17-11-7-12-18-26)22-28-31(38(23,37)47-36(28,3)4)46-35(42)27-19-13-8-14-20-27/h6-20,23,28-32H,21-22H2,1-5H3/t23-,28-,29+,30+,31-,32+,37-,38-/m1/s1
Topological polar surface area: 114.0
XLogP: 7.1
The molecule is an organic anion that is the conjugate base of versiconol acetate, obtained by selective deprotonation of the 2-hydroxy group. It is a conjugate base of a versiconol acetate.
IUPAC name: 2-(4-acetyloxy-1-hydroxybutan-2-yl)-3,6,8-trihydroxy-9,10-dioxoanthracen-1-olate
SMILES: CC(=O)OCCC(CO)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C][C][Branch1][Ring1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1
Topological polar surface area: 164.0
XLogP: 2.3
The molecule is a butan-4-olide having a (4-chlorophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a member of monochlorobenzenes.
IUPAC name: (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate
SMILES: CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1
SELFIES: [C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C13H15ClO5S/c1-13(2)7-9(12(15)19-13)8-18-20(16,17)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3
Topological polar surface area: 78.0
XLogP: 2.4
The molecule is a member of the class of benzophenones that is benzophenone substituted by (4-bromo-3-nitrobenzoyl)oxy groups at positions 1 and 4. It is a benzoate ester, an organobromine compound, a C-nitro compound and a member of benzophenones.
IUPAC name: [3-benzoyl-4-(4-bromo-3-nitrobenzoyl)oxyphenyl] 4-bromo-3-nitrobenzoate
SMILES: O=C(Oc1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c(C(=O)c2ccccc2)c1)c1ccc(Br)c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch2][Branch1][Ring1][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C27H14Br2N2O9/c28-20-9-6-16(12-22(20)30(35)36)26(33)39-18-8-11-24(19(14-18)25(32)15-4-2-1-3-5-15)40-27(34)17-7-10-21(29)23(13-17)31(37)38/h1-14H
Topological polar surface area: 161.0
XLogP: 7.1
The molecule is a diarylheptanoid that is (4E)-hept-4-en-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 7. It has been isolated from the rhizomes of Zingiber officinale. It has a role as a plant metabolite. It is a diarylheptanoid, an enone and a member of guaiacols.
IUPAC name: (E)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILES: COc1cc(CCC(=O)/C=C/CCc2cc(OC)c(O)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][/C][=C][/C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)8-10-17(23)7-5-4-6-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+
Topological polar surface area: 85.2
XLogP: 3.7
The molecule is an oxopurine that is guanine with an oxo group at position 8 and a methyl substituent at position 7. It has a role as a metabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
IUPAC name: 2-amino-7-methyl-1,9-dihydropurine-6,8-dione
SMILES: Cn1c(O)nc2[nH]c(=N)nc(O)c21
SELFIES: [C][N][C][Branch1][C][O][=N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][Ring1][N]
InChI: InChI=1S/C6H7N5O2/c1-11-2-3(9-6(11)13)8-5(7)10-4(2)12/h1H3,(H4,7,8,9,10,12,13)
Topological polar surface area: 99.8
XLogP: -1.5
The molecule is the N-acetyl derivative of L-leucine. It has a role as a metabolite. It is a N-acetyl-L-amino acid and a L-leucine derivative. It is a conjugate acid of a N-acetyl-L-leucinate. It is an enantiomer of a N-acetyl-D-leucine.
IUPAC name: (2S)-2-acetamido-4-methylpentanoic acid
SMILES: CC(O)=N[C@@H](CC(C)C)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
Topological polar surface area: 66.4
XLogP: 0.5
The molecule is a 1,12-dialdehyde compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions and methyl substituents in the 4- and 9-positions. It is an enal, a dialdehyde and an apo carotenoid.
IUPAC name: (2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedial
SMILES: CC(/C=C/C=O)=C\C=C\C=C(C)\C=C\C=O
SELFIES: [C][C][Branch1][Branch1][/C][=C][/C][=O][=C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=O]
InChI: InChI=1S/C14H16O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-12H,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+
Topological polar surface area: 34.1
XLogP: 3.2
The molecule is a heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organochlorine compound, a member of indoles, a heterodetic cyclic peptide, a cyclic ether and a polyphenol.
IUPAC name: (2R)-2-[[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,31,34-nonaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
SMILES: CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)N=C(O)[C@@H]2N=C(O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)N=C(O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)CC3C(O)=Nc4cc(ccc43)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(O)=N[C@@H](C(=O)O)c1ccc(O)cc1
SELFIES: [C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][=C][Branch1][C][O][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][C][Branch1][C][O][=N][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][Ring2][Ring2][=C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][Ring2][=Branch1][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)/t34?,42-,43+,45-,46-,47-,48-/m1/s1
Topological polar surface area: 360.0
XLogP: 8.6
The molecule is a member of the class of benzamides that is benzamide substituted by chloro groups at positions 2 and 6. It has a role as a herbicide and a marine xenobiotic metabolite. It is a dichlorobenzene and a member of benzamides.
IUPAC name: 2,6-dichlorobenzamide
SMILES: N=C(O)c1c(Cl)cccc1Cl
SELFIES: [N][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
Topological polar surface area: 43.1
XLogP: 0.8
The molecule is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 3E stereoisomer). It is isolated from the fermentation broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhibits the growth of A431 human epidermoid carcinoma and MKN-7 human stomach cancer cell lines. It has a role as a metabolite, a tyrosine kinase inhibitor and an antimicrobial agent. It is a polyphenol and a butenolide.
IUPAC name: (3E)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]furan-2-one
SMILES: O=C1OC(c2ccc(O)c(O)c2)=C/C1=C\c1ccc(O)c(O)c1
SELFIES: [O][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][/C][Ring1][=N][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C17H12O6/c18-12-3-1-9(6-14(12)20)5-11-8-16(23-17(11)22)10-2-4-13(19)15(21)7-10/h1-8,18-21H/b11-5+
Topological polar surface area: 107.0
XLogP: 2.6
The molecule is an L-alpha-amino acid that is L-valine in which all five carbons are (13)C isotopes while the nitrogen is the (15)N isotope. It is a L-alpha-amino acid, a valine, a (13)C-modified compound and a (15)N-modified compound.
IUPAC name: (2S)-2-(15N)azanyl-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
SMILES: [13CH3][13CH]([13CH3])[13C@H]([15NH2])[13C](=O)O
SELFIES: [13CH3][13CH1][Branch1][C][13CH3][13C@H1][Branch1][C][15NH2][13C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
Topological polar surface area: 63.3
XLogP: -2.3
The molecule is a trifluoroacetamide, a tertiary carboxamide, a secondary carboxamide and a member of thiophenes. It derives from an alpha-amino acid.
IUPAC name: N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
SMILES: Cc1ccc(N(C(=O)C(F)(F)F)C(C(O)=NC2CCCCC2)c2cccs2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=C][C][Branch1][C][O][=N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][N]
InChI: InChI=1S/C21H23F3N2O2S/c1-14-9-11-16(12-10-14)26(20(28)21(22,23)24)18(17-8-5-13-29-17)19(27)25-15-6-3-2-4-7-15/h5,8-13,15,18H,2-4,6-7H2,1H3,(H,25,27)
Topological polar surface area: 77.6
XLogP: 5.3
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 12(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a HETE anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(R)-HETE.
IUPAC name: (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1
Topological polar surface area: 60.4
XLogP: 5.8