introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hopanoid that is hop-22(29)-ene substituted by an acetoxy group at position 3 and a hydroxy group at position 15 (the 3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a secondary alcohol, a pentacyclic triterpenoid and an acetate ester.
IUPAC name: [(3S,3aS,5S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILES: C=C(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=N][C][C][C@@][Ring1][P][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][S][Ring2][Ring1][=N]
InChI: InChI=1S/C32H52O3/c1-19(2)21-12-15-29(6)22(21)18-26(34)32(9)25(29)11-10-24-30(7)16-14-27(35-20(3)33)28(4,5)23(30)13-17-31(24,32)8/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25-,26+,27+,29+,30+,31-,32+/m1/s1
Topological polar surface area: 46.5
XLogP: 9.1
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the carboxy groups of 1,1,1-propanetricarboxylic acid. It is a conjugate base of a 1,1,1-propanetricarboxylic acid.
IUPAC name: propane-1,1,1-tricarboxylate
SMILES: CCC(C(=O)[O-])(C(=O)[O-])C(=O)[O-]
SELFIES: [C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O6/c1-2-6(3(7)8,4(9)10)5(11)12/h2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-3
Topological polar surface area: 120.0
XLogP: 1.9
The molecule is the conjugate base of propionic acid; a key precursor in lipid biosynthesis. It has a role as a human metabolite. It is a conjugate base of a propionic acid.
IUPAC name: propanoate
SMILES: CCC(=O)[O-]
SELFIES: [C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
Topological polar surface area: 40.1
XLogP: 0.9
The molecule is a N-sulfonylurea that is N-carbamoyl-3-(ethylsulfonyl)pyridine-2-sulfonamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea, a member of pyrimidines, a sulfone and an aromatic ether.
IUPAC name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonylurea
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1
SELFIES: [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][O][=N][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2]
InChI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
Topological polar surface area: 183.0
XLogP: 0.7
The molecule is an organic heterotricyclic compound that is 5-chloro-10-hydroxy-8-methyl-1H-oxepino[4,3-b]chromene-3,11-dione which is substituted at positions 1, 5, 8, and 10 by methoxycarbonyl, chlorine, methyl, and hydroxy groups, respectively (the 1S enantiomer). Found in Monilia fructicola and in the mycoherbicide Alternaria sonchi. It has a role as a plant metabolite and a fungal metabolite. It is an organic heterotricyclic compound, an organochlorine compound, an epsilon-lactone and a methyl ester.
IUPAC name: methyl (1S)-5-chloro-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b]chromene-1-carboxylate
SMILES: COC(=O)[C@H]1OC(=O)C=C(Cl)c2oc3cc(C)cc(O)c3c(=O)c21
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H11ClO7/c1-6-3-8(18)11-9(4-6)23-14-7(17)5-10(19)24-15(16(21)22-2)12(14)13(11)20/h3-5,15,18H,1-2H3/t15-/m0/s1
Topological polar surface area: 99.1
XLogP: 2.5
The molecule is a dihydropterin that is biopterin dihydrogenated at positions 7 and 8. It is a member of biopterins and a dihydropterin.
IUPAC name: 2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-3H-pteridin-4-one
SMILES: CC(O)C(O)C1=Nc2c(O)nc(=N)[nH]c2NC1
SELFIES: [C][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][N][C][Ring1][N]
InChI: InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)
Topological polar surface area: 132.0
XLogP: -2.2
The molecule is a member of the class of chromones that is chromone substituted by a methoxy group at position 7, a methyl group at position 5, a propenyl group at position 2 and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Aloe vera. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor and a plant metabolite. It is a member of chromones, a C-glycosyl compound and an aromatic ether.
IUPAC name: 7-methoxy-5-methyl-2-[(E)-prop-1-enyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES: C/C=C/c1cc(=O)c2c(C)cc(OC)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1
SELFIES: [C][/C][=C][/C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][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][Ring2][Ring1][Ring2][O][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C20H24O8/c1-4-5-10-7-11(22)14-9(2)6-12(26-3)15(19(14)27-10)20-18(25)17(24)16(23)13(8-21)28-20/h4-7,13,16-18,20-21,23-25H,8H2,1-3H3/b5-4+/t13-,16-,17+,18-,20+/m1/s1
Topological polar surface area: 126.0
XLogP: 0.4
The molecule is (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate in which both stereocentres have (R)-configuration. It derives from a phytol. It is a conjugate acid of a phytyl diphosphate(3-).
IUPAC name: phosphono [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] hydrogen phosphate
SMILES: C/C(=C\COP(=O)(O)OP(=O)(O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+/t18-,19-/m1/s1
Topological polar surface area: 113.0
XLogP: 6.0
The molecule is a tyrosine derivative that is L-tyrosine in which the hydrogens at positions 3 and 5 on the phenyl ring are replaced by a methyl and hydroxy groups respectively. It is a member of catechols and a L-tyrosine derivative. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine zwitterion.
IUPAC name: (2S)-2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
SMILES: Cc1cc(C[C@H](N)C(=O)O)cc(O)c1O
SELFIES: [C][C][=C][C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring1][=N][O]
InChI: InChI=1S/C10H13NO4/c1-5-2-6(3-7(11)10(14)15)4-8(12)9(5)13/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)/t7-/m0/s1
Topological polar surface area: 104.0
XLogP: -1.8
The molecule is an acyl fluoride with phenylmethanesulfonyl as the acyl group. It has a role as a serine proteinase inhibitor. It derives from a phenylmethanesulfonic acid.
IUPAC name: phenylmethanesulfonyl fluoride
SMILES: O=S(=O)(F)Cc1ccccc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
Topological polar surface area: 42.5
XLogP: 1.3
The molecule is the conjugate base of 5-oxoproline. It has a role as a human metabolite. It is a conjugate base of a 5-oxoproline.
IUPAC name: 5-oxopyrrolidine-2-carboxylate
SMILES: O=C(O)C1CCC([O-])=N1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][Branch1][C][O-1][=N][Ring1][=Branch1]
InChI: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1
Topological polar surface area: 69.2
XLogP: -0.1
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-2-amino-3-oxobutanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid.
IUPAC name: (2S)-2-azaniumyl-3-oxobutanoate
SMILES: CC(=O)[C@H](N)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1
Topological polar surface area: 84.8
XLogP: -2.8
The molecule is an organobromine compound that is bromobenzene substituted at C-2 and -4 with nitro groups. It is an organobromine compound and a C-nitro compound.
IUPAC name: 1-bromo-2,4-dinitrobenzene
SMILES: O=[N+]([O-])c1ccc(Br)c([N+](=O)[O-])c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
Topological polar surface area: 91.6
XLogP: 2.2
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(acetylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a thioester.
IUPAC name: S-[10-(4,5-dimethoxy-3-methyl-6-oxopyran-2-yl)decyl] ethanethioate
SMILES: COc1c(C)c(CCCCCCCCCCSC(C)=O)oc(=O)c1OC
SELFIES: [C][O][C][C][Branch1][C][C][=C][Branch1][P][C][C][C][C][C][C][C][C][C][C][S][C][Branch1][C][C][=O][O][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1][O][C]
InChI: InChI=1S/C20H32O5S/c1-15-17(25-20(22)19(24-4)18(15)23-3)13-11-9-7-5-6-8-10-12-14-26-16(2)21/h5-14H2,1-4H3
Topological polar surface area: 87.1
XLogP: 5.0
The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5,7, 3' and 4', a geranyl group at position 2' and a 2-hydroxy-3-methylbut-3-en-1yl group at position 6. Isolated from Macaranga tanarius, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones.
IUPAC name: (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-2,3-dihydrochromen-4-one
SMILES: C=C(C)C(O)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1C/C=C(\C)CCC=C(C)C)O2
SELFIES: [C][=C][Branch1][C][C][C][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][O][Ring2][Ring1][O]
InChI: InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)9-10-20-19(11-12-22(31)29(20)35)26-15-25(34)28-27(37-26)14-24(33)21(30(28)36)13-23(32)17(3)4/h7,9,11-12,14,23,26,31-33,35-36H,3,6,8,10,13,15H2,1-2,4-5H3/b18-9+/t23?,26-/m0/s1
Topological polar surface area: 127.0
XLogP: 6.7
The molecule is an amino tetrasaccharide that is 2-acetamido-3-O-(2-acetamido-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose in which the 2-acetamido-beta-D-glucopyranosyl moiety has been glycosylated at positions 3 and 4 by alpha-L-fucosyl and beta-D-galactopyranosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
IUPAC name: N-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][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@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)26(49-23-13(29-8(2)34)25(43)45-11(5-32)17(23)38)47-12(6-33)22(24)48-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19-,20-,21+,22+,23+,24+,25-,26-,27-,28-/m0/s1
Topological polar surface area: 345.0
XLogP: -7.4
The molecule is a glycosyloxyflavone that is luteolin substituted by a 6-O-malonyl-beta-D-glucopyranosyl moiety at position 7 via glycosidic linkage. It is a beta-D-glucoside, a glycosyloxyflavone, a malonate ester and a trihydroxyflavone. It derives from a luteolin.
IUPAC name: 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1
Topological polar surface area: 230.0
XLogP: 0.2
The molecule is an organic heterotetracyclic compound that is 1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2H)-one substituted by a hydroxy group at position 8, a 2-hydroxypropan-2-yl group at position 1, a methyl group at position 4 and a prenyl group at position 9. Isolated from Aspergillus, it exhibits inhibitory activity against hepatitis C protease. It has a role as a hepatitis C protease inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol, a cyclic ether and a tertiary alcohol.
IUPAC name: 7,11-dihydroxy-17-(2-hydroxypropan-2-yl)-13-methyl-6-(3-methylbut-2-enyl)-2,15-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10,12,14(18)-hexaen-9-one
SMILES: CC(C)=CCc1ccc2c(c1O)C(=O)c1c(O)cc(C)c3c1C(O2)C(C(C)(C)O)CO3
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][Branch1][Ring2][O][Ring1][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][O][Ring1][O]
InChI: InChI=1S/C25H28O6/c1-12(2)6-7-14-8-9-17-19(21(14)27)22(28)18-16(26)10-13(3)23-20(18)24(31-17)15(11-30-23)25(4,5)29/h6,8-10,15,24,26-27,29H,7,11H2,1-5H3
Topological polar surface area: 96.2
XLogP: 5.0
The molecule is a polypeptide in which the epsilon-amino group of each L-lysine residue in poly-L-lysine is substituted with a benzylpenicilloyl group. It derives from a poly(L-lysine) macromolecule.
IUPAC name: (2R,4S)-2-[2-[[(5R)-5-amino-5-carboxypentyl]amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CC1(C)S[C@H](C(N=C(O)Cc2ccccc2)C(O)=NCCCC[C@@H](N)C(=O)O)N[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring2][Ring2][C][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][C@H1][Ring2][Ring1][=N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32N4O6S/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32)/t14-,16?,17+,19-/m1/s1
Topological polar surface area: 196.0
XLogP: -3.9
The molecule is a L-serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function. It is a glycerol 1-phosphodiester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a glycerol 1-phosphoserine(1-).
IUPAC name: (2S)-2-amino-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropanoic acid
SMILES: N[C@@H](COP(=O)(O)OCC(O)CO)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4?,5-/m0/s1
Topological polar surface area: 160.0
XLogP: -5.9
The molecule is a carboxamidinium ion that is the conjugate acid of 7-formamidino-7-deazaguanine, arising from selective protonation of the imino nitrogen; major species at pH 7.3. It is a conjugate acid of a 7-formamidino-7-deazaguanine.
IUPAC name: [amino-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylidene]azanium
SMILES: N=c1nc(O)c2c(C(N)=[NH2+])c[nH]c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][NH1][C][=Ring1][Branch2][NH1][Ring1][=N]
InChI: InChI=1S/C7H8N6O/c8-4(9)2-1-11-5-3(2)6(14)13-7(10)12-5/h1H,(H3,8,9)(H4,10,11,12,13,14)/p+1
Topological polar surface area: 135.0
XLogP: -1.8
The molecule is an abietane diterpenoid that is the acetate ester of 12-methyl-5-dehydrohorminone. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, an acetate ester and a member of p-quinones. It derives from a 12-methyl-5-dehydrohorminone.
IUPAC name: [(4aS,9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9-tetrahydrophenanthren-9-yl] acetate
SMILES: COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O
SELFIES: [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=C][C@H1][Ring1][#C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C23H30O5/c1-12(2)16-19(25)17-14(28-13(3)24)11-15-22(4,5)9-8-10-23(15,6)18(17)20(26)21(16)27-7/h11-12,14H,8-10H2,1-7H3/t14-,23+/m1/s1
Topological polar surface area: 69.7
XLogP: 4.3
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#32-CoA; major species at pH 7.3. It is a conjugate base of an oscr#32-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctadecanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=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-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][=Branch2][O][C][C][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-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][O][O]
InChI: InChI=1S/C45H80N7O21P3S/c1-30-31(53)25-32(54)44(70-30)67-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-35(56)77-24-22-47-34(55)20-21-48-42(59)39(58)45(2,3)27-69-76(65,66)73-75(63,64)68-26-33-38(72-74(60,61)62)37(57)43(71-33)52-29-51-36-40(46)49-28-50-41(36)52/h28-33,37-39,43-44,53-54,57-58H,4-27H2,1-3H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t30-,31+,32+,33+,37+,38+,39-,43+,44+/m0/s1
Topological polar surface area: 459.0
XLogP: 0.7
The molecule is a member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a herbicide and a synthetic auxin. It is a member of benzothiazoles, a monocarboxylic acid and an organochlorine pesticide. It is a conjugate acid of a benazolin(1-).
IUPAC name: 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid
SMILES: O=C(O)Cn1c(=O)sc2cccc(Cl)c21
SELFIES: [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][O]
InChI: InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)
Topological polar surface area: 82.9
XLogP: 2.1
The molecule is the anionic form of fura-2 dye. It has a role as a fluorochrome. It is a member of 1,3-oxazoles and a pentacarboxylic acid anion.
IUPAC name: 2-[6-[bis(carboxylatomethyl)amino]-5-[2-[2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-1-benzofuran-2-yl]-4,5-dihydro-1,3-oxazole-5-carboxylate
SMILES: O=C([O-])CN(CC(=O)[O-])c1ccccc1OCCOc1cc2cc(C3=NCC(C(=O)[O-])O3)oc2cc1N(CC(=O)[O-])CC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][C][=C][Branch1][#C][C][=N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][O][C][=Ring1][=N][C][=C][Ring1][P][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C28H27N3O14/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/p-5
Topological polar surface area: 260.0
XLogP: 5.3
The molecule is an organic heterotetracyclic compound that is 11,12-dihydro-6H-6,12-epoxydibenzo[b,f]oxocine substituted by hydroxy groups at positions 4, 7 and 8, methoxy groups at positions 3 and 9, methyl groups at positions 6 and 12, an oxo group at position 11 and a formyl group at position 1. It is isolated as a racemate from Ascochyta and exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol, an aromatic ether, a cyclic ketone, an aldehyde and a bridged compound.
IUPAC name: 6,11,12-trihydroxy-5,13-dimethoxy-1,9-dimethyl-16-oxo-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3-carbaldehyde
SMILES: COc1cc2c(c(O)c1O)C1(C)Oc3c(O)c(OC)cc(C=O)c3C(C)(O1)C2=O
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Branch1][C][C][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][O][C][Branch1][C][C][Branch1][Ring2][O][Ring1][P][C][Ring2][Ring1][Branch2][=O]
InChI: InChI=1S/C20H18O9/c1-19-12-8(7-21)5-10(26-3)15(23)17(12)28-20(2,29-19)13-9(18(19)25)6-11(27-4)14(22)16(13)24/h5-7,22-24H,1-4H3
Topological polar surface area: 132.0
XLogP: 1.4