introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 6-O-acyl-D-glucose in which the 6-acyl group is specified as (3S)-3,4-dihydroxy-2-methylidenebutanoyl. A secondary metabolite with potent antibacterial activity, occurring specifically in tulip anthers. It has a role as a plant metabolite, an antibacterial agent and an antifungal agent. It is a 6-O-acyl-D-glucose and an enoate ester. It derives from a D-glucopyranose.
IUPAC name: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate
SMILES: C=C(C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
SELFIES: [C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1
Topological polar surface area: 157.0
XLogP: -3.5
The molecule is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a gamma-lactone, a delta-lactone, a diterpene lactone and an organic heterotetracyclic compound.
IUPAC name: (1S,6R,9R,12S,16R)-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
SMILES: CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)CCC[C@@]2(C)[C@@H]13
SELFIES: [C][C][Branch1][C][C][C@H1][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][C@H1][O][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][C@@][Ring1][=N][Branch1][C][C][C@@H1][Ring1][N][Ring1][Branch2]
InChI: InChI=1S/C19H24O4/c1-10(2)15-11-8-13-16-18(3,12(11)9-14(20)23-15)6-5-7-19(16,4)17(21)22-13/h8-10,13,15-16H,5-7H2,1-4H3/t13-,15-,16-,18-,19+/m1/s1
Topological polar surface area: 52.6
XLogP: 3.1
The molecule is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 17-(4-hydroxyphenyl)heptadecanoic acid. It is an adenosine 5'-phosphate, an acyclic mixed acid anhydride and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a 17-(4-hydroxyphenyl)heptadecanoic acid. It is a conjugate acid of a 17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 17-(4-hydroxyphenyl)heptadecanoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)CCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C33H50N5O9P/c34-31-28-32(36-22-35-31)38(23-37-28)33-30(42)29(41)26(46-33)21-45-48(43,44)47-27(40)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-24-17-19-25(39)20-18-24/h17-20,22-23,26,29-30,33,39,41-42H,1-16,21H2,(H,43,44)(H2,34,35,36)/t26-,29-,30-,33-/m1/s1
Topological polar surface area: 212.0
XLogP: 6.0
The molecule is a racemate comprising equimolar amounts of (R)-tosufloxacin(1+) and (S)-tosufloxacin(1+). It contains a (S)-tosufloxacin(1+) and a (R)-tosufloxacin(1+). It is a conjugate acid of a tosufloxacin.
IUPAC name: [1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]azanium
SMILES: [NH3+]C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
SELFIES: [NH3+1][C][C][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][N]
InChI: InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/p+1
Topological polar surface area: 101.0
XLogP: 0.4
The molecule is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and a trichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor and an acaricide. It derives from a 1-phenylethenol.
IUPAC name: [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate
SMILES: COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl
SELFIES: [C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][/C][=Branch1][Ring1][=C][\Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-
Topological polar surface area: 44.8
XLogP: 3.5
The molecule is an anthocyanin cation that is the 3-O-beta-D-glucoside of peonidin (methylcyanidin). It has a role as an antioxidant and a plant metabolite. It is an anthocyanin cation, a beta-D-glucoside and a monosaccharide derivative. It derives from a peonidin. It is a conjugate acid of a peonidin 3-O-beta-D-glucoside betaine.
IUPAC name: (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][=O+1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][N][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][C][=C][Ring2][Ring1][=C][O]
InChI: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1
Topological polar surface area: 170.0
The molecule is an alpha-amino acid anion that is the conjugate base of citrulline, obtained by deprotonation of the carboxy group. It is a conjugate base of a citrulline.
IUPAC name: 2-amino-5-(carbamoylamino)pentanoate
SMILES: N=C(O)NCCCC(N)C(=O)[O-]
SELFIES: [N][=C][Branch1][C][O][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/p-1
Topological polar surface area: 121.0
XLogP: -3.6
The molecule is a dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups. It has a role as a fatty acid synthesis inhibitor.
IUPAC name: 2,2-dimethylpropanedioic acid
SMILES: CC(C)(C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
Topological polar surface area: 74.6
XLogP: 0.4
The molecule is a steroid glucosiduronic acid that is 17alpha-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-estradiol 3-glucosiduronate.
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring1][C][C][C@H1][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][C][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1
Topological polar surface area: 137.0
XLogP: 1.1
The molecule is a CDP-sugar having D-ribulose as the sugar component with the CDP moiety attached at position 5. It is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a D-ribulose. It is a conjugate acid of a CDP-D-ribulose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)C(=O)CO)[C@@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring2][P][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C][Branch1][C][O][=N][Ring2][Ring1][P]
InChI: InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,7-8,10-13,18,20-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t7-,8-,10+,11-,12-,13-/m1/s1
Topological polar surface area: 288.0
XLogP: -6.1
The molecule is a derivative of pyruvic acid carrying a 3,5-diiodo-4-hydroxyphenyl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a (3,5-diiodo-4-oxidophenyl)pyruvate(2-).
IUPAC name: 3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid
SMILES: O=C(O)C(=O)Cc1cc(I)c(O)c(I)c1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)
Topological polar surface area: 74.6
XLogP: 2.2
The molecule is an acyl-CoA(4-) that is the tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a phenylglyoxylyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxo-2-phenylacetyl)sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(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-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)c1ccccc1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1
Topological polar surface area: 417.0
XLogP: -4.4
The molecule is the L-stereoisomer of N-(2,4-dinitrophenyl)serine, an L-serine derivative having a 2,4-dinitrophenyl) substituent on nitrogen. It is a C-nitro compound and a L-serine derivative. It contains a hydroxymethyl group.
IUPAC name: (2S)-2-(2,4-dinitroanilino)-3-hydroxypropanoic acid
SMILES: O=C(O)[C@H](CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/t7-/m0/s1
Topological polar surface area: 161.0
XLogP: 1.2
The molecule is urea in which one of the hydrogens is substituted by a 3-chloromercury-2-methoxyprop-1-yl group. It was formerly used as a diuretic, but more potent and less toxic drugs are now available. Its radiolabelled ((197)Hg, (203)Hg) forms were used in diagnostic aids in renal imaging and brain scans. It has a role as a diuretic and a diagnostic agent. It is an organomercury compound and a member of ureas.
IUPAC name: [3-(carbamoylamino)-2-methoxypropyl]-chloromercury
SMILES: Cl.[CH2]C(CNC(=N)[O-])OC.[Hg+]
SELFIES: [Cl].[CH2][C][Branch1][Branch2][C][N][C][=Branch1][C][=N][O-1][O][C].[Hg+1]
InChI: InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1
Topological polar surface area: 64.4
The molecule is an ammonium ion resulting from the protonation of the primary amino group of midodrine. It is a conjugate acid of a midodrine.
IUPAC name: [2-[[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]-2-oxoethyl]azanium
SMILES: COc1ccc(OC)c(C(O)CN=C(O)C[NH3+])c1
SELFIES: [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][Branch1][C][O][C][N][=C][Branch1][C][O][C][NH3+1][=C][Ring1][S]
InChI: InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/p+1
Topological polar surface area: 95.4
XLogP: -0.6
The molecule is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a depsipeptide, a member of indoles, an organobromine compound and an ethyl ester.
IUPAC name: ethyl (3R)-3-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(E,2S,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enoyl]amino]propanoyl]-methylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES: CCOC(=O)C[C@@H](N=C(O)[C@@H](Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C/C(C)=C/[C@H](C)C[C@H](C)O)c1ccc(O)cc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][/C][Branch1][C][C][=C][/C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C38H51BrN4O7/c1-8-50-34(46)21-32(27-13-15-28(45)16-14-27)42-37(48)33(20-30-29-11-9-10-12-31(29)41-35(30)39)43(7)38(49)26(6)40-36(47)24(4)18-22(2)17-23(3)19-25(5)44/h9-17,23-26,32-33,41,44-45H,8,18-21H2,1-7H3,(H,40,47)(H,42,48)/b22-17+/t23-,24-,25-,26-,32+,33+/m0/s1
Topological polar surface area: 161.0
XLogP: 6.1
The molecule is a secondary aliphatic amine that is sec-butylamine substituted by a methyl group at the N atom. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a sec-butylamine.
IUPAC name: N-methylbutan-2-amine
SMILES: CCC(C)NC
SELFIES: [C][C][C][Branch1][C][C][N][C]
InChI: InChI=1S/C5H13N/c1-4-5(2)6-3/h5-6H,4H2,1-3H3
Topological polar surface area: 12.0
XLogP: 1.1
The molecule is meropenem in which the one of the two methyl groups attached to the amide nitrogen is replaced by hydrogen while the other is replaced by a 3-carboxyphenyl group. The sodium salt is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It has a role as an antibacterial drug. It is a carbapenemcarboxylic acid and a pyrrolidinecarboxamide. It is a conjugate acid of an ertapenem(1-).
IUPAC name: (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(O)=Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][S][S][C@@H1][C][N][C@H1][Branch2][Ring1][Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][Ring1][P][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=C][Ring2][Ring1][O]
InChI: InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1
Topological polar surface area: 182.0
XLogP: -1.5
The molecule is a monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. It has a role as a human xenobiotic metabolite. It is a member of pyridines and a monocarboxylic acid.
IUPAC name: 2-pyridin-3-ylacetic acid
SMILES: O=C(O)Cc1cccnc1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
Topological polar surface area: 50.2
XLogP: -0.1
The molecule is a macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a novapikromycin(1+).
IUPAC name: (3R,5R,6S,7S,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-14-[(1R)-1-hydroxyethyl]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILES: C[C@H]1C(=O)O[C@H]([C@@H](C)O)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C1=O
SELFIES: [C][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C@@][Branch1][C][C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][Ring2][Ring2][Ring2][=O]
InChI: InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1
Topological polar surface area: 143.0
XLogP: 2.6
The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole substituted by a methyl group at position 5. It has a role as a xenobiotic and an environmental contaminant.
IUPAC name: 5-methyl-2H-benzotriazole
SMILES: Cc1ccc2nn[nH]c2c1
SELFIES: [C][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
Topological polar surface area: 41.6
XLogP: 1.4
The molecule is a sesquiterpene lactone that is (3aS,4R,7aR)-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one with a methylidene at position C-3, a hydroxy at C-4, a methyl at C-6, and a (2S)-5-(acetyloxy)pentan-2-yl group at position C-5. A natural product found in Inula britannica var chinensis and Inula japonica. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpene lactone, an acetate ester and an organic heterobicyclic compound.
IUPAC name: [(4R)-4-[(3aS,4S,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
SMILES: C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C][C][Branch1][C][C][=C][Branch1][=C][C@H1][Branch1][C][C][C][C][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][Ring1][P]
InChI: InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13-,15-,16-/m1/s1
Topological polar surface area: 72.8
XLogP: 1.3
The molecule is a member of the class of tetraphenes that is tetraphene-7,12-dione substituted by hydroxy groups at positions 1 and 8 and a methyl group at position 3. It has a role as a bacterial metabolite. It is a member of tetraphenes, a member of phenols and a member of p-quinones.
IUPAC name: 1,8-dihydroxy-3-methylbenzo[a]anthracene-7,12-dione
SMILES: Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O)cccc1C3=O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][S][=O]
InChI: InChI=1S/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3
Topological polar surface area: 74.6
XLogP: 4.3
The molecule is a 5-oxo monocarboxylic acid that is 5-oxopentanoic acid substituted by an amino group at position 4 (the 4S-stereoisomer). It has a role as an Escherichia coli metabolite. It is a gamma-amino acid, a 5-oxo monocarboxylic acid and a glutamic semialdehyde. It derives from a valeric acid. It is a conjugate acid of a (S)-4-amino-5-oxopentanoate. It is a tautomer of a (S)-4-amino-5-oxopentanoic acid zwitterion.
IUPAC name: (4S)-4-amino-5-oxopentanoic acid
SMILES: N[C@H](C=O)CCC(=O)O
SELFIES: [N][C@H1][Branch1][Ring1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1
Topological polar surface area: 80.4
XLogP: -3.6
The molecule is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a hepatitis C protease inhibitor and an antiviral drug. It is an oligopeptide, a member of pyrazines, a cyclopentapyrrole and a member of cyclopropanes.
IUPAC name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILES: CCC[C@H](N=C(O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N=C(O)[C@@H](N=C(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
SELFIES: [C][C][C][C@H1][Branch2][Branch1][#C][N][=C][Branch1][C][O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=C][N][=C][Branch1][C][O][C@@H1][Branch1][=C][N][=C][Branch1][C][O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1]
InChI: InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
Topological polar surface area: 180.0
XLogP: 4.2
The molecule is a carbotricyclic compound that is tetradecahydrophenanthrenewhich is substituted by an ethyl group at position 7 and by methyl groups at positions 1, 1, 4a, and 7 (the 4aR,4bS,7S,8aS,10aS isomer). It is a diterpene, a terpenoid fundamental parent and a carbotricyclic compound.
IUPAC name: (2S,4aS,4bR,8aS,10aS)-2-ethyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene
SMILES: CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1
SELFIES: [C][C][C@@][Branch1][C][C][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][N][Ring1][Branch2][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19-,20+/m0/s1
Topological polar surface area: 0.0
XLogP: 8.2