introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 1-hydroxy-6-(hydroxymethyl)-8-methoxynaphthalen-5-yl group. It is a naphthylisoquinoline alkaloid found in Triphyophyllum peltatum. It has a role as an antimalarial and a metabolite. It is an isoquinoline alkaloid and a member of isoquinolines.
IUPAC name: (1R,3R)-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILES: COc1cc(CO)c(-c2ccc3c(c2O)[C@@H](C)N[C@H](C)C3)c2cccc(O)c12
SELFIES: [C][O][C][=C][C][Branch1][Ring1][C][O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/t12-,13-/m1/s1
Topological polar surface area: 82.0
XLogP: 3.4
The molecule is an epoxide that is oxirane substituted by a bromomethyl group at position 2. It has a role as a mutagen. It is an epoxide and an organobromine compound. It derives from a 1,2-epoxypropane.
IUPAC name: 2-(bromomethyl)oxirane
SMILES: BrCC1CO1
SELFIES: [Br][C][C][C][O][Ring1][Ring1]
InChI: InChI=1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2
Topological polar surface area: 12.5
XLogP: 0.8
The molecule is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of 5a,11a-dehydrooxytetracycline; major species at pH 7.3. It is a tautomer of a 5a,11a-dehydrooxytetracycline.
IUPAC name: (4S,4aR,5R,6R,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracen-1-olate
SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C([C@H](O)[C@@H]12)[C@](C)(O)c1cccc(O)c1C3=O
SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][Ring1][=Branch2][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][S][=O]
InChI: InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,28,30,32-33H,1-3H3,(H2,23,31)/t13-,14+,17+,21-,22+/m1/s1
Topological polar surface area: 203.0
XLogP: -0.7
The molecule is a vinca alkaloid cation that is the conjugate acid of 17-O-deacetylvindoline. It is a conjugate acid of a 17-O-deacetylvindoline.
IUPAC name: methyl (1S,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5[NH+](C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@@][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1+1][Branch1][C][C][C@H1][Ring1][N][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][N]
InChI: InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22+,23-/m0/s1
Topological polar surface area: 83.7
XLogP: 2.3
The molecule is a chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 6-positions and (S)-configuration. It is a beta-amino acid and a diamino acid. It derives from a hexanoic acid. It is a conjugate base of a (3S)-3,6-diammoniohexanoate.
IUPAC name: (3S)-3,6-diaminohexanoic acid
SMILES: NCCC[C@H](N)CC(=O)O
SELFIES: [N][C][C][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
Topological polar surface area: 89.3
XLogP: -3.7
The molecule is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 4 and a methoxy group at position 7 respectively. It has a role as a plant metabolite, an antidiarrhoeal drug and an antineoplastic agent. It is a monohydroxyflavone and a monomethoxyflavone. It derives from a flavone.
IUPAC name: 5-hydroxy-7-methoxy-2-phenylchromen-4-one
SMILES: COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][=C][Ring2][Ring1][C]
InChI: InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
Topological polar surface area: 55.8
XLogP: 2.4
The molecule is a branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is a glucosamine oligosaccharide and an amino pentasaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][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][Ring2][#Branch2][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]
InChI: InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-29(13(33-8(2)38)26(25)57-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28?,29-,30-,31-,32-/m0/s1
Topological polar surface area: 416.0
XLogP: -9.6
The molecule is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin with an additional acetoxy group at position 23. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-deoxoscalarin.
IUPAC name: [(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
SMILES: CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][C@][Branch1][C][C][C@@H1][Ring1][=N][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][C@@H1][C][=Branch1][Branch2][=C][C][C@@H1][Ring1][S][Ring1][#Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C29H44O6/c1-17(30)34-16-29-12-7-11-26(3,4)20(29)10-13-27(5)21-9-8-19-15-33-25(32)24(19)28(21,6)23(14-22(27)29)35-18(2)31/h8,20-25,32H,7,9-16H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+/m0/s1
Topological polar surface area: 82.1
XLogP: 5.1
The molecule is pentaanion of (S)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (S)-methylmalonyl-CoA.
IUPAC name: (2S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoate
SMILES: C[C@@H](C(=O)[O-])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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][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/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1
Topological polar surface area: 440.0
XLogP: -5.0
The molecule is a phlorotannin that is oxanthrene-1,3,6,8-tetrol substituted by a 3,5-dihydroxyphenoxy moiety at position 4. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It derives from a phloroglucinol.
IUPAC name: 4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol
SMILES: Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring2][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][N][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H
Topological polar surface area: 149.0
XLogP: 2.5
The molecule is an ergot alkaloid that is ergoline which contains a double bond between positions 8 and 9, and which is substituted by methyl groups at positions 6 and 8. It is a conjugate base of an agroclavine(1+).
IUPAC name: (6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
SMILES: CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
SELFIES: [C][C][=C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P]
InChI: InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
Topological polar surface area: 19.0
XLogP: 2.6
The molecule is a tetrapeptide composed of L-alanine, glycine, L-alanine, and glycine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.
IUPAC name: 2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid
SMILES: C[C@H](N)C(O)=NCC(O)=N[C@@H](C)C(O)=NCC(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N4O5/c1-5(11)9(18)12-3-7(15)14-6(2)10(19)13-4-8(16)17/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17)/t5-,6-/m0/s1
Topological polar surface area: 151.0
XLogP: -4.6
The molecule is a thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a thromboxanes A, an epoxy monocarboxylic acid, a secondary allylic alcohol and a diol. It derives from a thromboxane A2. It is a conjugate acid of a 19-hydroxythromboxane A2(1-).
IUPAC name: (Z)-7-[(1S,3R,4S,5S)-3-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
SMILES: CC(O)CCC[C@H](O)/C=C/[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-20(25-17)26-18)9-4-2-3-5-10-19(23)24/h2,4,11-12,14-18,20-22H,3,5-10,13H2,1H3,(H,23,24)/b4-2-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1
Topological polar surface area: 96.2
XLogP: 1.9
The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Phe. Major species at pH 7.3. It has a role as a human urinary metabolite. It is a conjugate base of a gamma-Glu-Phe.
IUPAC name: (2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-phenylethyl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch2][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t10-,11-/m0/s1
Topological polar surface area: 137.0
XLogP: -0.9
The molecule is an amino sugar phosphate. It has a role as a human metabolite and a mouse metabolite. It derives from a N-acetylneuraminate.
IUPAC name: (4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phosphonooxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)OC(O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6+,7+,8+,9+,11?/m0/s1
Topological polar surface area: 223.0
XLogP: -4.6
The molecule is a sulfoxide in which the S atom is substituted by a phenyl and (2,3-diphenylcyclopropyl)methyl group. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a sulfoxide, a member of cyclopropanes and a member of benzenes.
IUPAC name: [2-(benzenesulfinylmethyl)-3-phenylcyclopropyl]benzene
SMILES: O=S(CC1C(c2ccccc2)C1c1ccccc1)c1ccccc1
SELFIES: [O][=S][Branch2][Ring1][=Branch2][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C22H20OS/c23-24(19-14-8-3-9-15-19)16-20-21(17-10-4-1-5-11-17)22(20)18-12-6-2-7-13-18/h1-15,20-22H,16H2
Topological polar surface area: 36.3
XLogP: 4.5
The molecule is a member of the class of validamycins that is validamycin A in which the pro-R hydrogen at the unsubstituted position of the cycloxexane ring has been replaced by a hydroxy group. It is an antibiotic fungicide, a polyol, a secondary amino compound and a member of validamycins.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol
SMILES: OCC1=C[C@H](N[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C][=C][C@H1][Branch2][Ring2][=N][N][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][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][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][=Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2/t6-,7-,8+,9-,10+,11+,12-,13+,14-,15-,16-,17+,18+,19+,20-/m0/s1
Topological polar surface area: 273.0
XLogP: -6.7
The molecule is the 16alpha-hydroxy derivative of estrone; a minor estrogen metabolite. It has a role as a human metabolite and a mouse metabolite. It is a 16alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from an estrone.
IUPAC name: (8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)C2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
Topological polar surface area: 57.5
XLogP: 2.6
The molecule is a piperidinecarboxamide in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond. It is used as a local amide-type anaesthetic. It has a role as a local anaesthetic and a drug allergen.
IUPAC name: N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide
SMILES: Cc1cccc(C)c1N=C(O)C1CCCCN1C
SELFIES: [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][C][C][C][C][N][Ring1][=Branch1][C]
InChI: InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)
Topological polar surface area: 32.299
XLogP: 1.9
The molecule is a straight-chain, 18:1, long-chain fatty acid having a trans- double bond at position 9 and an R-oriented hydroxy group at position 12. It is a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an elaidic acid.
IUPAC name: (E,12R)-12-hydroxyoctadec-9-enoic acid
SMILES: CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)O
SELFIES: [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]
InChI: InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.7
The molecule is the alpha-anomer of GDP-D-mannose. It has a role as a plant metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a GDP-alpha-D-mannose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][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][Ring2][Ring1][O][O][C][=Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
Topological polar surface area: 327.0
XLogP: -6.2
The molecule is an O-acylcarnitine compound having 4,8-dimethylnonanoyl as the acyl substituent. It is an ammonium betaine, a carboxylic ester and an O-(dimethylnonanoyl)carnitine. It derives from a carnitine.
IUPAC name: 3-(4,8-dimethylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CC(C)CCCC(C)CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C18H35NO4/c1-14(2)8-7-9-15(3)10-11-18(22)23-16(12-17(20)21)13-19(4,5)6/h14-16H,7-13H2,1-6H3
Topological polar surface area: 66.4
XLogP: 4.4
The molecule is the conjugate base of oxidized Photinus luciferin arising from removal of the acidic proton at the 5-position of the thiazol-4-one ring; major species at pH 7.3. It is a conjugate base of an oxidized Photinus luciferin.
IUPAC name: 2-(4-hydroxy-1,3-thiazol-2-yl)-1,3-benzothiazol-6-olate
SMILES: [O-]c1ccc2nc(-c3nc(O)cs3)sc2c1
SELFIES: [O-1][C][=C][C][=C][N][=C][Branch1][O][C][=N][C][Branch1][C][O][=C][S][Ring1][=Branch1][S][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-4,13-14H/p-1
Topological polar surface area: 126.0
XLogP: 3.4
The molecule is a hydroxy seco-steroid that is calciol carrying three additional hydroxy substituents at positions 1alpha, 2beta and 25. It has a role as a human metabolite. It is a member of D3 vitamins, a hydroxy seco-steroid, a seco-cholestane, a secondary alcohol, a steroid hormone and a tertiary alcohol. It derives from a calciol.
IUPAC name: (1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,2,3-triol
SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(28)25(30)24(29)18(20)2/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24-,25-,27-/m1/s1
Topological polar surface area: 80.9
XLogP: 4.1
The molecule is a complex organic heteropentacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with sofosbuvir (under the brand name Epclusa) for treatment of patients with chronic hepatitis C of all six major genotypes. It has a role as an antiviral drug and a hepatitis C virus nonstructural protein 5A inhibitor. It is an organic heteropentacyclic compound, a N-acylpyrrolidine, a L-valine derivative, a carbamate ester, a member of imidazoles, a ring assembly and an ether.
IUPAC name: methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](N=C(O)OC)c2ccccc2)C1
SELFIES: [C][O][C][C@H1][C][C@@H1][Branch2][#Branch1][Ring2][C][=N][C][=C][Branch2][=Branch1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][N][=C][Branch2][Ring1][=C][C@@H1][C][C][C@H1][Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][O][C][C][Branch1][C][C][C][NH1][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][Ring2][Ring2][Ring1][NH1][Ring2][Ring2][O][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Branch1][=C]
InChI: InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1
Topological polar surface area: 193.0
XLogP: 6.2