introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a six-membered homodetic cyclic peptide composed from L-phenylglycyl, D-tryptophyl, L-lysyl, O-benzyl-L-tyrosyl, L-phenylalanyl and modified L-hydroxyproline residues joined in sequence. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used (as its diaspartate salt) for treatment of Cushing's disease. It has a role as an antineoplastic agent. It is a homodetic cyclic peptide and a peptide hormone. It is a conjugate base of a pasireotide(2+).
IUPAC name: [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
SMILES: NCCCC[C@@H]1N=C(O)[C@@H](Cc2c[nH]c3ccccc23)N=C(O)[C@H](c2ccccc2)N=C(O)[C@@H]2C[C@@H](OC(O)=NCCN)CN2C(=O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N=C1O
SELFIES: [N][C][C][C][C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][#Branch2][O][C][Branch1][C][O][=N][C][C][N][C][N][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][=C][Ring2][=Branch1][#Branch1][O]
InChI: InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46+,47+,48-,49+,50+,51+/m1/s1
Topological polar surface area: 281.0
XLogP: 4.7
The molecule is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[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][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#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/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a phosphatidylethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-distearoylphosphatidylethanolamine. It has a role as a human metabolite. It is a tautomer of a 1,2-distearoylphosphatidylethanolamine.
IUPAC name: 2-azaniumylethyl 2,3-di(octadecanoyloxy)propyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)
Topological polar surface area: 139.0
XLogP: 14.6
The molecule is the 17beta-isomer of estradiol. It has a role as an estrogen, a human metabolite, an EC 1.2.3.1 (aldehyde oxidase) inhibitor, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid and an estradiol.
IUPAC name: (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
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][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
Topological polar surface area: 40.5
XLogP: 4.0
The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group. It is a member of pyrazoles, a member of isoquinolines, a non-proteinogenic L-alpha-amino acid, a dichlorobenzene and a member of phenylureas.
IUPAC name: (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILES: CC(C)(C)c1cc(NC(O)=Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)C[C@@H](C(=O)O)NC3)n1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][O][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring1][#Branch2][N][=Ring2][Ring1][=C]
InChI: InChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1
Topological polar surface area: 108.0
XLogP: 2.5
The molecule is an EpETE obtained by formal epoxidation of the 11,12-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoate.
IUPAC name: (5Z,8Z)-10-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
SMILES: CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10-
Topological polar surface area: 49.8
XLogP: 4.7
The molecule is an O-acyl carbohydrate that is methyl beta-D-galactoside bearing two acetyl substituents at positions 4 and 6. It is a monosaccharide derivative, a beta-D-galactoside and an O-acyl carbohydrate.
IUPAC name: [(2R,3R,4R,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
SMILES: CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](O)[C@H]1O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][O][C@H1][Ring1][S][O]
InChI: InChI=1S/C11H18O8/c1-5(12)17-4-7-10(18-6(2)13)8(14)9(15)11(16-3)19-7/h7-11,14-15H,4H2,1-3H3/t7-,8-,9-,10+,11-/m1/s1
Topological polar surface area: 112.0
XLogP: -1.5
The molecule is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-octanoyloxy-3-phosphonooxypropyl] octanoate
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1
Topological polar surface area: 119.0
XLogP: 4.3
The molecule is a 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease. It has a role as a human metabolite and an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-2-oxopentanoate.
IUPAC name: 4-methyl-2-oxopentanoic acid
SMILES: CC(C)CC(=O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Topological polar surface area: 54.4
XLogP: 0.9
The molecule is a monocarboxylic acid anion obtained from the deprotonation of the carboxy group and tetrazole NH group of zolasartan. Major microspecies at pH 7.3. It is a conjugate base of a zolasartan.
IUPAC name: 3-[[3-bromo-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
SMILES: CCCCc1[nH]c(Cl)c(C(=O)[O-])[n+]1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
SELFIES: [C][C][C][C][C][NH1][C][Branch1][C][Cl][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N+1][=Ring1][=Branch2][C][C][=C][C][=C][O][C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][=C][Branch1][C][Br][C][Ring1][P][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H2,28,29,30,31,33,34)/p-2
Topological polar surface area: 111.0
XLogP: 6.2
The molecule is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe.
IUPAC name: (2S,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate
SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H]1O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Ring1][#C][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C13H22O15S/c1-24-12-6(17)8(4(15)3(2-14)25-12)26-13-7(18)9(28-29(21,22)23)5(16)10(27-13)11(19)20/h3-10,12-18H,2H2,1H3,(H,19,20)(H,21,22,23)/p-2/t3-,4+,5+,6-,7-,8+,9+,10+,12-,13-/m1/s1
Topological polar surface area: 253.0
XLogP: -3.2
The molecule is hexaanion of phosphoethanolamine-Kdo2-lipid A having anionic carboxy and phosphate groups and a protonated primary amino group; major species at pH 7.3. It is a conjugate base of a phosphoethanolamine-Kdo2-lipid A.
IUPAC name: (2R,4R,5R,6S)-6-[(1R)-1-[2-azaniumylethoxy(oxido)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OP(=O)(O)OCCN)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring2][Branch1][N][=C][Branch1][C][O-1][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch2][=Branch1][N][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch2][Ring2][N][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][C][C@@H1][Branch1][Ring1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][Ring2][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][Branch1][C@H1][Ring2][=Branch2][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-6/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1
Topological polar surface area: 721.0
XLogP: 19.2
The molecule is a L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of L-glutamine with one of the amino groups of 2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethan-1-amine. It has a role as a bacterial metabolite. It is a L-glutamine derivative, a member of furans, a primary amino compound and an aromatic ether.
IUPAC name: (2S)-2-amino-5-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoic acid
SMILES: NCc1cc(COc2ccc(CCN=C(O)CC[C@H](N)C(=O)O)cc2)co1
SELFIES: [N][C][C][=C][C][Branch2][Ring1][P][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=C][O][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/t17-/m0/s1
Topological polar surface area: 141.0
XLogP: -2.4
The molecule is an oxo dicarboxylate. It has a role as a human metabolite. It derives from an oct-2-enedioate. It is a conjugate base of a 4-maleylacetoacetic acid.
IUPAC name: (Z)-4,6-dioxooct-2-enedioate
SMILES: O=C([O-])/C=C\C(=O)CC(=O)CC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][\C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1-
Topological polar surface area: 114.0
XLogP: 0.6
The molecule is a member of the class of triazoles that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,4-difluorophenyl, and 4-methylenepiperidin-1-yl groups, respectively (the 2R,3R stereoisomer). It is an antifungal drug used for the topical treatment of onychomycosis (a nail infection caused mainly by dermatophytes). It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an organofluorine compound, an olefinic compound, a member of piperidines, a tertiary alcohol, a tertiary amino compound, a conazole antifungal drug and a triazole antifungal drug.
IUPAC name: (2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES: C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1
SELFIES: [C][=C][C][C][N][Branch2][Ring1][#C][C@H1][Branch1][C][C][C@][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1
Topological polar surface area: 54.2
XLogP: 2.0
The molecule is a purine ribonucleoside 5'-diphosphate having inosine as the nucleobase. It has a role as a fundamental metabolite. It is a purine ribonucleoside 5'-diphosphate and an inosine phosphate. It is a conjugate acid of an IDP(3-).
IUPAC name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES: O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [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][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 222.0
XLogP: -4.0
The molecule is the conjugate base of methoxymycolic acid type-3 (IX''). A class of mycolic acids characterized by the presence of a proximal cis- cyclopropyl group followed by a cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
IUPAC name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[(Z,5S,6S)-5-methoxy-6-methyloct-2-enyl]cyclopropyl]butanoate
SMILES: CC[C@H](C)[C@H](C/C=C\CC1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-])OC
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][C][/C][=C][\C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][O][C]
InChI: InChI=1S/C19H34O4/c1-5-13(3)18(23-4)10-8-7-9-14-11-15(14)12-17(20)16(6-2)19(21)22/h7-8,13-18,20H,5-6,9-12H2,1-4H3,(H,21,22)/p-1/b8-7-/t13-,14?,15?,16+,17+,18-/m0/s1
Topological polar surface area: 69.6
XLogP: 4.7
The molecule is an oligosaccharide sulfate formed by sulfating propyl N-acetyl-beta-D-glucosaminyl-(1->4)-2-O-acetyl-alpha-D-glucoside at O-6 of the reducing-end residue. It is an amino disaccharide, an oligosaccharide sulfate and a glycoside. It is a conjugate acid of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propoxy-6-(sulfooxymethyl)oxan-3-yl] acetate
SMILES: CCCO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@H]1OC(C)=O
SELFIES: [C][C][C][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][#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][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C19H33NO15S/c1-4-5-30-19-17(32-9(3)23)15(26)16(11(34-19)7-31-36(27,28)29)35-18-12(20-8(2)22)14(25)13(24)10(6-21)33-18/h10-19,21,24-26H,4-7H2,1-3H3,(H,20,22)(H,27,28,29)/t10-,11-,12-,13-,14-,15+,16-,17-,18+,19+/m1/s1
Topological polar surface area: 245.0
XLogP: -3.1
The molecule is dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups. It is a conjugate base of a ternatin C5.
IUPAC name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-oxido-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]propanoate
SMILES: O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=O)cc-3oc2-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][=Branch1][S][O][C][C][=C][C][Branch1][C][O-1][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=Ring1][N][C][=C][C][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][Branch1][C][O][C][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][Ring2][Ring1][#C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,40,44-53H,6-9H2,(H,41,42)/p-2/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1
Topological polar surface area: 414.0
XLogP: -4.1
The molecule is the hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a tetratriacontaethylene glycol.
IUPAC name: 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
SELFIES: [C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O]
InChI: InChI=1S/C69H140O35/c1-71-4-5-73-8-9-75-12-13-77-16-17-79-20-21-81-24-25-83-28-29-85-32-33-87-36-37-89-40-41-91-44-45-93-48-49-95-52-53-97-56-57-99-60-61-101-64-65-103-68-69-104-67-66-102-63-62-100-59-58-98-55-54-96-51-50-94-47-46-92-43-42-90-39-38-88-35-34-86-31-30-84-27-26-82-23-22-80-19-18-78-15-14-76-11-10-74-7-6-72-3-2-70/h70H,2-69H2,1H3
Topological polar surface area: 334.0
XLogP: -5.5