introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a polyphenol, a member of resorcinols and an aromatic amine.
IUPAC name: 7-amino-2,8-bis(2,4-dihydroxy-6-methylphenyl)-1,9-dimethylphenoxazin-3-one
SMILES: Cc1cc(O)cc(O)c1-c1c(N)cc2oc3cc(=O)c(-c4c(C)cc(O)cc4O)c(C)c-3nc2c1C
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Branch1][C][N][C][=C][O][C][=C][C][=Branch1][C][=O][C][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][Branch1][C][C][C][Ring1][P][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2][C]
InChI: InChI=1S/C28H24N2O6/c1-11-5-15(31)7-18(33)23(11)25-13(3)27-21(9-17(25)29)36-22-10-20(35)26(14(4)28(22)30-27)24-12(2)6-16(32)8-19(24)34/h5-10,31-34H,29H2,1-4H3
Topological polar surface area: 146.0
XLogP: 4.1
The molecule is an organic sodium salt having 4-[3,6-bis(diethylamino)xanthenium-9-yl]benzene-1,3-disulfonate as the counterion. It has a role as a fluorochrome, a histological dye and a fluorescent probe. It contains a lissamine rhodamine anion.
IUPAC name: sodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate
SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1.[Na+]
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][Ring1][O][=O+1][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P].[Na+1]
InChI: InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1
Topological polar surface area: 147.0
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of any ditrans,polycis-polyprenyl diphosphate; major species at pH 7.3.
IUPAC name: [oxido-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C20H36O7P2/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/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15-
Topological polar surface area: 122.0
XLogP: 4.2
The molecule is tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxy-2-methylpropanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxy-2-methylpropanoyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(CO)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][Branch1][Ring1][C][O][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]
InChI: InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 421.0
XLogP: -6.1
The molecule is a very long-chain polyunsaturated fatty acid that is tetracosanoic acid having six double bonds located at positions 6, 9, 12, 15, 18 and 21 (the (6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosahexaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate.
IUPAC name: (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 7.1
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 2-amino-2-deoxy-D-gluconic acid. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 2-amino-2-deoxy-D-gluconic acid and a 2-amino-2-deoxy-D-gluconic acid zwitterion.
IUPAC name: (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoate
SMILES: N[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4-,5-/m1/s1
Topological polar surface area: 147.0
XLogP: -5.3
The molecule is a glycosylglucose consisting of alpha-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.
IUPAC name: (2S,3S,4R,5S,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)7(16)8(17)12(20-3)22-10-6(15)4(2-13)21-11(19)9(10)18/h3-19H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9+,10-,11-,12-/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is a fluoroalkane that is hexane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and a non-polar solvent. It is a fluorocarbon, a fluoroalkane and a volatile organic compound. It derives from a hydride of a hexane.
IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20
Topological polar surface area: 0.0
XLogP: 5.1
The molecule is the conjugate base of 2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-galactonic acid.
IUPAC name: (4R,5R)-4,5,6-trihydroxy-2-oxohexanoate
SMILES: O=C([O-])C(=O)C[C@@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1
Topological polar surface area: 118.0
XLogP: -1.7
The molecule is a carotenoid ether that is the 3,4-dihydro derivative of the tetraterpenoid spheroidene. It has a role as a bacterial metabolite.
IUPAC name: (6E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26-undecaene
SMILES: COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
Topological polar surface area: 9.2
XLogP: 14.7
The molecule is an organophosphate oxoanion obtained by deprotonation of the triphosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-).
IUPAC name: [(2R,3R,4S,5R)-3,4-dihydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-methylphosphinate
SMILES: CP(=O)([O-])O[C@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [C][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/p-5/t3-,4-,5-,6-/m1/s1
Topological polar surface area: 270.0
XLogP: -6.8
The molecule is a diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions. It derives from a hydride of a taxane.
IUPAC name: (1S,3S,8S)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-4,11-diene
SMILES: CC1=CCC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@H]12)C3(C)C
SELFIES: [C][C][=C][C][C][C@@][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][C@@H1][Branch1][#Branch1][C][C@H1][Ring1][S][Ring1][N][C][Ring1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1
Topological polar surface area: 0.0
XLogP: 5.7
The molecule is an organic sodium salt resulting from the formal condensation of NSC 56820 with 2 mol eq. of sodium hydroxide. It is used as a histological stain for collagen and in Mallory's method for connective tissue. It has a role as a histological dye. It contains a NSC 56820(2-).
IUPAC name: disodium;2-amino-3-methyl-5-[[4-(4-sulfonatoanilino)phenyl]-[4-(4-sulfonatophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
SMILES: Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)[O-])cc3)C=C2)c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)cc(S(=O)(=O)O)c1N.[Na+].[Na+]
SELFIES: [C][C][=C][C][Branch2][Branch1][P][C][=Branch2][Ring1][#C][=C][C][=C][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring1][P][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring1][P][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring2][=N][N].[Na+1].[Na+1]
InChI: InChI=1S/C32H27N3O9S3.2Na/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41;;/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
Topological polar surface area: 249.0
The molecule is an ammonium ion derivative that is the conjugate acid of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide, obtained by the protonation of the two pyrrolidine moieties. It is the major microspecies at pH 7.3. It is a conjugate acid of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide.
IUPAC name: 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzamide
SMILES: OC(=Nc1ccc(O[C@H]2CC[NH2+]C2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CC[NH2+]C2)c(-c2ccc(F)c(F)c2)c1
SELFIES: [O][C][=Branch2][Ring2][C][=N][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][NH2+1][C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][NH2+1][C][Ring1][Branch1][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C33H30F3N3O3/c34-23-5-1-20(2-6-23)28-17-24(7-10-32(28)42-26-12-14-38-19-26)39-33(40)22-4-9-31(41-25-11-13-37-18-25)27(15-22)21-3-8-29(35)30(36)16-21/h1-10,15-17,25-26,37-38H,11-14,18-19H2,(H,39,40)/p+2/t25-,26-/m0/s1
Topological polar surface area: 80.8
XLogP: 5.8
The molecule is a 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group. It has a role as a general anaesthetic, a GHB receptor agonist, a sedative and a neurotoxin. It is a 4-hydroxy monocarboxylic acid and a hydroxybutyric acid. It derives from a butyric acid. It is a conjugate base of a 4-hydroxybutyrate.
IUPAC name: 4-hydroxybutanoic acid
SMILES: O=C(O)CCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][O]
InChI: InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
Topological polar surface area: 57.5
XLogP: -0.6
The molecule is the tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2. It has a role as a coenzyme. It is a tricarboxylic acid anion, a dialkyl phosphate anion, a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate base of a coenzyme gamma-F420-2.
IUPAC name: (2S)-2-[[(4S)-4-carboxylato-4-[[(2S)-2-[oxido-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]butanoyl]amino]pentanedioate
SMILES: C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(=O)ccc-2cc2c([O-])nc(O)nc21)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch2][Branch1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][P][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1
Topological polar surface area: 376.0
XLogP: -3.2
The molecule is a triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a 4-methyl-1,2,3-thiadiazol-5-yl group at position 3 and by a trichloromethyl group at position 6. It is a fungicide with a wide spectrum of activity and inhibits the enzymatic activity of pyruvate kinase. It has a role as a fungicide and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of thiadiazoles, an organochlorine compound and a triazolothiadiazole.
IUPAC name: 3-(4-methylthiadiazol-5-yl)-6-(trichloromethyl)-1,7a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILES: Cc1nnsc1C1=NNC2SC(C(Cl)(Cl)Cl)=NN12
SELFIES: [C][C][N][=N][S][C][=Ring1][Branch1][C][=N][N][C][S][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][N][Ring1][N][Ring1][=Branch2]
InChI: InChI=1S/C7H5Cl3N6S2/c1-2-3(18-15-11-2)4-12-13-6-16(4)14-5(17-6)7(8,9)10/h6,13H,1H3
Topological polar surface area: 119.0
XLogP: 3.4
The molecule is a lignan that consists of buta-1,3-diene substituted by 4-hydroxybenzyl groups at positions 2 and 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan and a member of phenols.
IUPAC name: 4-[3-[(4-hydroxyphenyl)methyl]-2-methylidenebut-3-enyl]phenol
SMILES: C=C(Cc1ccc(O)cc1)C(=C)Cc1ccc(O)cc1
SELFIES: [C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2
Topological polar surface area: 40.5
XLogP: 5.5
The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at C-12 and C-14 (the former with Z-stereochemistry) and carries a hydroxy group at position C-8. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.
IUPAC name: (1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILES: C=C/C(C)=C\C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
SELFIES: [C][=C][/C][Branch1][C][C][=C][\C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][O]
InChI: InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9-/t16-,17+,19-,20+/m0/s1
Topological polar surface area: 20.2
XLogP: 6.4
The molecule is a chlorophenoxyacetate anion that is the conjugate base of (2,4-dichlorophenoxy)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2,4-D.
IUPAC name: 2-(2,4-dichlorophenoxy)acetate
SMILES: O=C([O-])COc1ccc(Cl)cc1Cl
SELFIES: [O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1
Topological polar surface area: 49.4
XLogP: 3.5
The molecule is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranoside.
IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][P][O][C@@H1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10-,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.
IUPAC name: [(1R,4R,4aR,5S,7R,8S,8aR)-1,5-diacetyloxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@H]1[C@H](OC(C)=O)CC[C@]21CO1
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][S][C][C@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@H1][Ring2][Ring1][Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@][Ring2][Ring1][=N][C][O][Ring1][Ring1]
InChI: InChI=1S/C26H36O10/c1-14-8-21(36-17(4)29)26(13-33-15(2)27)23(20(35-16(3)28)6-7-25(26)12-34-25)24(14,5)10-19(30)18-9-22(31)32-11-18/h9,14,19-21,23,30H,6-8,10-13H2,1-5H3/t14-,19+,20-,21+,23-,24+,25+,26-/m1/s1
Topological polar surface area: 138.0
XLogP: 1.0
The molecule is a straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper. It has a role as a plant metabolite, a volatile oil component and a non-polar solvent.
IUPAC name: hexadecane
SMILES: CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
Topological polar surface area: 0.0
XLogP: 8.3
The molecule is a monocarboxylic acid anion that is the conjugate base of steviol, obtained by deprotonation of the carboxy group. It is a conjugate base of a steviol.
IUPAC name: (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@]1(O)C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15-,17+,18+,19+,20-/m0/s1
Topological polar surface area: 60.4
XLogP: 4.4
The molecule is a glycolipid that consists of 1,2-diacyl-sn-glycerol having dodecanoyl as the acyl groups and an alpha-D-galactosyl-(1->6)-beta-D-galactosyl residue attached at position 3. It is a glycoglycerolipid and a disaccharide derivative.
IUPAC name: [(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
SMILES: CCCCCCCCCCCC(=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(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][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][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H72O15/c1-3-5-7-9-11-13-15-17-19-21-30(41)49-24-27(52-31(42)22-20-18-16-14-12-10-8-6-4-2)25-50-38-37(48)35(46)33(44)29(54-38)26-51-39-36(47)34(45)32(43)28(23-40)53-39/h27-29,32-40,43-48H,3-26H2,1-2H3/t27-,28-,29-,32+,33+,34+,35+,36-,37-,38-,39+/m1/s1
Topological polar surface area: 231.0
XLogP: 6.0
The molecule is a dichlorobiphenyl carrying chloro groups at positions 4 and 4' respectively. It is a dichlorobiphenyl and a member of monochlorobenzenes.
IUPAC name: 1-chloro-4-(4-chlorophenyl)benzene
SMILES: Clc1ccc(-c2ccc(Cl)cc2)cc1
SELFIES: [Cl][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
Topological polar surface area: 0.0
XLogP: 5.6