introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-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)O[C@H](CO)[C@@H]3O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Branch1][N][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C26H45NO20/c1-6-12(32)17(37)18(38)25(41-6)47-22-21(46-24-11(27-7(2)31)16(36)13(33)8(3-28)43-24)15(35)10(5-30)44-26(22)45-20-14(34)9(4-29)42-23(40)19(20)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19+,20-,21-,22+,23+,24+,25-,26-/m0/s1
Topological polar surface area: 337.0
XLogP: -6.9
The molecule is a mannose phosphate that is D-mannose phosphorylated at position 6 by a N-acetyl-D-glucosaminyl-1-phosphono group. Found in the milk of giant pandas. It has a role as a mammalian metabolite. It is a N-acyl-D-glucosamine 1-phosphate and a mannose phosphate.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H26NO14P/c1-4(17)15-7-10(20)8(18)5(2-16)28-14(7)29-30(24,25)26-3-6-9(19)11(21)12(22)13(23)27-6/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)(H,24,25)/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14-/m1/s1
Topological polar surface area: 245.0
XLogP: -5.8
The molecule is a non-proteinogenic alpha-amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent. It has a role as a human metabolite. It derives from a 5-hydroxykynurenine and a N-formylkynurenine.
IUPAC name: 2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid
SMILES: NC(CC(=O)c1cc(O)ccc1N=CO)C(=O)O
SELFIES: [N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][=C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)
Topological polar surface area: 130.0
XLogP: -2.7
The molecule is a cyclic tetrapyrrole anion that is the carbanion obtained by removal of the acidic proton from position 21 of pheophytin a. Major species at pH 7.3 It is a conjugate base of a pheophytin a.
IUPAC name: (21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
SMILES: C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C([O-])=C4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][C][=C][NH1][C][=Branch2][Branch1][Branch1][=C][C][NH1][C][Branch2][Ring1][Branch2][C][=C][N][=C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][N][=Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][Branch1][C][O-1][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring2][Ring2][C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@H1][Ring2][Branch1][Branch2][C]
InChI: InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,58-59,61H,1,14-25,27H2,2-12H3/p-1/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37+,41+/m1/s1
Topological polar surface area: 133.0
XLogP: 13.4
The molecule is an anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a member of 1,3-benzoxazoles.
IUPAC name: 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILES: CCCCN1C(=O)C(=C/C=C/C=C2/Oc3ccccc3N2CCCS(=O)(=O)[O-])C(=O)N(CCCC)C1=S
SELFIES: [C][C][C][C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][=N][=C][/C][=C][/C][=C][/O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][S][=S]
InChI: InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)/p-1/b10-7+,23-15+
Topological polar surface area: 151.0
XLogP: 4.5
The molecule is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate. It is a conjugate base of a 5-deoxy-alpha-D-ribose 1-phosphate.
IUPAC name: [(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl] phosphate
SMILES: C[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1
Topological polar surface area: 122.0
XLogP: -2.7
The molecule is an amino disaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and a beta-D-glucoside. It derives from a N-acetyl-alpha-D-galactosamine.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][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 triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections. It has a role as a plant metabolite, a solvent, a fuel additive, an adjuvant, a food additive carrier, a food emulsifier, a food humectant and an antifungal drug. It derives from an acetic acid.
IUPAC name: 2,3-diacetyloxypropyl acetate
SMILES: CC(=O)OCC(COC(C)=O)OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
Topological polar surface area: 78.9
XLogP: 0.2
The molecule is a cyclic peptide antibiotic that is A47934 lacking the O-sulfo group; it is produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol. It is a conjugate acid of an A41030A(1-).
IUPAC name: (1S,2R,19S,22R,34S,37R,40R,52R)-22-amino-5,15,43-trichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
SMILES: N[C@H]1C(O)=N[C@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3N=C(O)[C@H](N=C(O)[C@@H]4N=C(O)[C@@H](N=C2O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)N=C3O
SELFIES: [N][C@H1][C][Branch1][C][O][=N][C@H1][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch1][C][O][C@@H1][N][=C][Branch1][C][O][C@H1][Branch2][Branch1][C][N][=C][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Ring2][Ring2][#Branch2][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1
Topological polar surface area: 407.0
XLogP: 1.3
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of tiagabine. It is a conjugate acid of a tiagabine.
IUPAC name: (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidin-1-ium-3-carboxylic acid
SMILES: Cc1ccsc1C(=CCC[NH+]1CCC[C@@H](C(=O)O)C1)c1sccc1C
SELFIES: [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][NH1+1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C]
InChI: InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/p+1/t16-/m1/s1
Topological polar surface area: 98.2
XLogP: 2.7
The molecule is an hepoxilin anion that is the conjugate base of 11(S)-hydroxy-14(S),15(S)-hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of an 11(S)-hydroxy-14(S),15(S)-hepoxilin A3.
IUPAC name: (5Z,8Z,11S,12E)-11-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoate
SMILES: CCCCC[C@@H]1O[C@H]1/C=C/[C@@H](O)C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@@H1][O][C@H1][Ring1][Ring1][/C][=C][/C@@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+/t17-,18-,19-/m0/s1
Topological polar surface area: 72.9
XLogP: 4.6
The molecule is a derivative of octanoic acid carrying a beta-oxo group; a possible metabolite of 2-octynoic acid. It derives from an octanoic acid.
IUPAC name: 3-oxooctanoic acid
SMILES: CCCCCC(=O)CC(=O)O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)
Topological polar surface area: 54.4
XLogP: 1.6
The molecule is a quaternary ammonium salt resulting from the reaction of 2,4-D with choline. It is a post-emergence herbicide used for selective control of broadleaf weeds. It has a role as a phenoxy herbicide, a synthetic auxin and an agrochemical. It contains a (2,4-dichlorophenoxy)acetate.
IUPAC name: 2-(2,4-dichlorophenoxy)acetate;2-hydroxyethyl(trimethyl)azanium
SMILES: C[N+](C)(C)CCO.O=C([O-])COc1ccc(Cl)cc1Cl
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O].[O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C8H6Cl2O3.C5H14NO/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-6(2,3)4-5-7/h1-3H,4H2,(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1
Topological polar surface area: 69.6
The molecule is an aldehydic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-oxobutanoate.
IUPAC name: 4-oxobutanoic acid
SMILES: O=CCCC(=O)O
SELFIES: [O][=C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
Topological polar surface area: 54.4
XLogP: -0.8
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of NMNH; major species at pH 7.3. It derives from a NMN(+). It is a conjugate base of a NMNH.
IUPAC name: [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=C([O-])C1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)C=CC1
SELFIES: [N][=C][Branch1][C][O-1][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/p-2/t7-,8-,9-,11-/m1/s1
Topological polar surface area: 168.0
XLogP: -3.4
The molecule is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylbutanoic acid. It has a role as a mouse metabolite. It is a 2-methylbutanoyl-CoA and a (2S)-2-methylacyl-CoA. It derives from a (S)-2-methylbutyric acid. It is a conjugate acid of a (S)-2-methylbutanoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methylbutanethioate
SMILES: CC[C@H](C)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][C@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,15+,18+,19+,20-,24+/m0/s1
Topological polar surface area: 389.0
XLogP: -4.2
The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', and a (6''-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a gallate ester, a dihydroxyflavanone and a member of 4'-hydroxyflavanones.
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES: O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][Branch1][Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2/t19-,21+,24+,25-,26+,28+/m0/s1
Topological polar surface area: 233.0
XLogP: 1.2
The molecule is an ammonium ion resulting from the protonation of the amino group of (S)-2-aminopropan-1-ol. The major species at pH 7.3 according to Marvin ver. 6.2.0. It is a conjugate acid of a (S)-2-aminopropan-1-ol.
IUPAC name: [(2S)-1-hydroxypropan-2-yl]azanium
SMILES: C[C@H]([NH3+])CO
SELFIES: [C][C@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1
Topological polar surface area: 47.9
XLogP: -1.0
The molecule is a 1-acyl-sn-glycero-3-phosphoglycerol in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phosphoglycerol(1-).
IUPAC name: [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC(O)CO
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@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9-/t22?,23-/m1/s1
Topological polar surface area: 143.0
XLogP: 4.4
The molecule is the S-oxide of methimazole. It is a sulfone and a member of 1,3-dihydroimidazole-2-thiones. It derives from a methimazole.
IUPAC name: 3-methyl-2-sulfinyl-1H-imidazole
SMILES: Cn1cc[nH]c1=S=O
SELFIES: [C][N][C][=C][NH1][C][Ring1][Branch1][=S][=O]
InChI: InChI=1S/C4H6N2OS/c1-6-3-2-5-4(6)8-7/h2-3,5H,1H3
Topological polar surface area: 33.3
XLogP: 0.4
The molecule is an aminouracil in which the ring hydrogens at positions 5 and 6 on uracil have been replaced by amino groups. It is a pyrimidone, an aminouracil and a diamine.
IUPAC name: 5,6-diamino-1H-pyrimidine-2,4-dione
SMILES: Nc1nc(O)nc(O)c1N
SELFIES: [N][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][N]
InChI: InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
Topological polar surface area: 110.0
XLogP: -1.9
The molecule is a lactol that is (-)-noscapine [which is also known as (-)-alpha-narcotine] in which the carbonyl group of the lactone moiety has been reduced to give the corresponding lactol. It is the biosynthetic precursor of (-)-noscapine. It is a benzylisoquinoline alkaloid, a cyclic acetal, a lactol, a tertiary amino compound, an organic heterotricyclic compound, an organic heterobicyclic compound, an aromatic ether and a member of 2-benzofurans.
IUPAC name: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-ol
SMILES: COc1ccc2c(c1OC)C(O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C@H1][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C][C][N][Ring1][#C][C]
InChI: InChI=1S/C22H25NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18,22,24H,7-8,10H2,1-4H3/t17-,18+,22?/m1/s1
Topological polar surface area: 78.8
XLogP: 2.0
The molecule is a hydrochloride resulting from the reaction of equimolar amounts of sertraline and hydrogen chloride. A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has a role as a serotonin uptake inhibitor and an antidepressant. It contains a sertraline(1+).
IUPAC name: (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
SMILES: CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
SELFIES: [C][N][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C].[Cl]
InChI: InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1
Topological polar surface area: 12.0
The molecule is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a N-acetyl-L-glutamic acid. It is a conjugate acid of a N-acetyl-L-glutamate(2-).
IUPAC name: (2S)-2-(acetylazaniumyl)pentanedioate
SMILES: CC([O-])=N[C@@H](CCC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-1/t5-/m0/s1
Topological polar surface area: 114.0
XLogP: -0.5
The molecule is the stable isotope of zinc with relative atomic mass 66.927131, 4.10 atom percent natural abundance and nuclear spin 5/2.
IUPAC name: zinc-67
SMILES: [67Zn]
SELFIES: [67Zn]
InChI: InChI=1S/Zn/i1+2
Topological polar surface area: 0.0
The molecule is a carboxylic ester derivative of chloroamphenicol incorporating an L-lysino group linked via a 2-oxoethyl group to the oxygen at C-3. It is a C-nitro compound, an organochlorine compound, a carboxylic ester, a trifluoroacetamide and a secondary carboxamide. It contains a N(2)-L-lysino group. It derives from a chloramphenicol.
IUPAC name: (2S)-6-amino-2-[[2-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]oxypropoxy]acetyl]amino]hexanoic acid
SMILES: NCCCC[C@H](N=C(O)COC[C@@H](N=C(O)C(Cl)Cl)[C@H](OC(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1)C(=O)O
SELFIES: [N][C][C][C][C][C@H1][Branch2][=Branch1][=Branch1][N][=C][Branch1][C][O][C][O][C][C@@H1][Branch1][O][N][=C][Branch1][C][O][C][Branch1][C][Cl][Cl][C@H1][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H32Cl2F3N5O10/c30-25(31)26(42)38-21(14-48-15-22(40)37-20(27(43)44)3-1-2-12-35)24(17-6-10-19(11-7-17)39(46)47)49-23(41)13-16-4-8-18(9-5-16)36-28(45)29(32,33)34/h4-11,20-21,24-25H,1-3,12-15,35H2,(H,36,45)(H,37,40)(H,38,42)(H,43,44)/t20-,21+,24+/m0/s1
Topological polar surface area: 232.0
XLogP: 0.8
The molecule is an alpha-amino acid that is heptanoic acid in which one of the hydrogens at position 2 is replaced by an amino group. It is a tautomer of a 2-aminoheptanoic acid zwitterion.
IUPAC name: 2-aminoheptanoic acid
SMILES: CCCCCC(N)C(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
Topological polar surface area: 63.3
XLogP: -1.0