introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-trifluoromethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and an organofluorine compound.
IUPAC name: (4-pyridin-4-ylpiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILES: O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(c2ccncc2)CC1
SELFIES: [O][=C][Branch2][Ring1][#C][C][C][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][N][=Ring1][P][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N]
InChI: InChI=1S/C22H20F3N3O3/c23-22(24,25)17-2-1-3-18(12-17)30-14-19-13-20(27-31-19)21(29)28-10-6-16(7-11-28)15-4-8-26-9-5-15/h1-5,8-9,12-13,16H,6-7,10-11,14H2
Topological polar surface area: 68.5
XLogP: 3.7
The molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is a member of imidazoles, an aryl sulfide, a dichlorobenzene, a member of monochlorobenzenes, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of a butoconazole(1+).
IUPAC name: 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole
SMILES: Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
Topological polar surface area: 43.1
XLogP: 6.4
The molecule is a glutamic acid derivative in which one of the amino hydrogens of glutamic acid has been replaced by a 4-amino-1-carboxybutyl group. It has a role as a plant metabolite. It is a glutamic acid derivative, an ornithine derivative, a tricarboxylic acid and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid
SMILES: NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)
Topological polar surface area: 150.0
XLogP: -5.9
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid. It derives from a rac-lactic acid. It is a conjugate acid of a lactoyl-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] 2-hydroxypropanethioate
SMILES: CC(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][Branch1][C][O][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/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1
Topological polar surface area: 409.0
XLogP: -5.9
The molecule is the anhydrous form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine.
IUPAC name: (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride
SMILES: CCCN1CCCC[C@H]1C(O)=Nc1c(C)cccc1C.Cl
SELFIES: [C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C].[Cl]
InChI: InChI=1S/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1
Topological polar surface area: 33.5
The molecule is a dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but dissolves in most organic solvents. It has a role as an explosive.
IUPAC name: 4-methyl-1,2-dinitrobenzene
SMILES: Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N]
InChI: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3
Topological polar surface area: 91.6
XLogP: 2.1
The molecule is a pyrimidone that is uracil with a methyl group substituent at position 1. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
IUPAC name: 1-methylpyrimidine-2,4-dione
SMILES: Cn1ccc(O)nc1=O
SELFIES: [C][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
Topological polar surface area: 49.4
XLogP: -1.2
The molecule is a methyl-branched fatty acid that is nonadecanoic acid substituted by a methyl group at position 18. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a nonadecanoic acid.
IUPAC name: 18-methylnonadecanoic acid
SMILES: CC(C)CCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][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/C20H40O2/c1-19(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
Topological polar surface area: 37.3
XLogP: 8.2
The molecule is an alk-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpent-2-enoic acid. It is a methyl-branched fatty acyl-CoA, a short-chain fatty acyl-CoA, an alk-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 4-methylpent-2-enoyl-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] (E)-4-methylpent-2-enethioate
SMILES: CC(C)/C=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][Branch1][C][C][/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/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.0
The molecule is an aryl sulfate that is chavicol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and an olefinic compound. It derives from a chavicol. It is a conjugate acid of a chavicol sulfate.
IUPAC name: (4-prop-2-enylphenyl) hydrogen sulfate
SMILES: C=CCc1ccc(OS(=O)(=O)O)cc1
SELFIES: [C][=C][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)
Topological polar surface area: 72.0
XLogP: 2.0
The molecule is a ketone that is heptan-3-one substituted by a dimethylamino group at position 6 and two phenyl groups at position 4. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a xenobiotic and an environmental contaminant. It is a tertiary amine, a ketone and a member of benzenes. It derives from a heptan-3-one.
IUPAC name: 6-(dimethylamino)-4,4-diphenylheptan-3-one
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
SELFIES: [C][C][C][=Branch1][C][=O][C][Branch1][O][C][C][Branch1][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
Topological polar surface area: 20.3
XLogP: 3.9
The molecule is the S enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of a (S)-3-hydroxy-3-methyl-2-oxopentanoate. It is an enantiomer of a (R)-3-hydroxy-3-methyl-2-oxopentanoic acid.
IUPAC name: (3S)-3-hydroxy-3-methyl-2-oxopentanoic acid
SMILES: CC[C@](C)(O)C(=O)C(=O)O
SELFIES: [C][C][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1
Topological polar surface area: 74.6
XLogP: 0.1
The molecule is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 1 and 2. It has a role as a mouse metabolite.
IUPAC name: 9H-fluorene-1,2-diol
SMILES: Oc1ccc2c(c1O)Cc1ccccc1-2
SELFIES: [O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]
InChI: InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2
Topological polar surface area: 40.5
XLogP: 2.8
The molecule is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C37H40O9. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a TRPV1 agonist, a plant metabolite, a neurotoxin and an analgesic. It is a diterpenoid, an ortho ester, a tertiary alpha-hydroxy ketone, a member of phenols, a monomethoxybenzene, an organic heteropentacyclic compound, a carboxylic ester and an enone.
IUPAC name: [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
SMILES: C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
SELFIES: [C][=C][Branch1][C][C][C@][C][C@@H1][Branch1][C][C][C@@][O][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Branch1][#Branch1][O][C@@H1][Ring1][S][C@@H1][Ring1][=N][C][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C@@H1][Ring2][Ring2][=Branch1][Ring1][Branch2][O][Ring2][Ring2][O]
InChI: InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
Topological polar surface area: 121.0
XLogP: 4.5
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)(3-).
IUPAC name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37-,38-,39-,40+,41-/m1/s1
Topological polar surface area: 256.0
XLogP: 9.1
The molecule is a glycol in which the two hydroxy groups are located at positions 1 and 2 of isopentane. It has a role as a metabolite. It derives from a hydride of an isopentane.
IUPAC name: 3-methylbutane-1,2-diol
SMILES: CC(C)C(O)CO
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3
Topological polar surface area: 40.5
XLogP: 0.3
The molecule is the N-(6-aminohexanoyl) derivative of 6-aminohexanoic acid It derives from a hexanoic acid. It is a conjugate acid of a N-(6-aminohexanoyl)-6-aminohexanoate. It is a tautomer of a N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion.
IUPAC name: 6-(6-aminohexanoylamino)hexanoic acid
SMILES: NCCCCCC(O)=NCCCCCC(=O)O
SELFIES: [N][C][C][C][C][C][C][Branch1][C][O][=N][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)
Topological polar surface area: 92.4
XLogP: -2.1
The molecule is a cyclic peptide antibiotic produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a heterodetic cyclic peptide, a cyclic ether, an organochlorine compound, a polyphenol, a peptide antibiotic and an aryl sulfate. It is a conjugate acid of an A47934(2-).
IUPAC name: (1S,2R,19S,22R,34S,37R,40R,52R)-22-amino-5,15,43-trichloro-2,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-26-sulfooxy-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)Oc2cc1ccc2OS(=O)(=O)O)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][#Branch2][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][S][=Branch1][C][=O][=Branch1][C][=O][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][=Branch2][O]
InChI: InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1
Topological polar surface area: 459.0
XLogP: 0.7
The molecule is a potassium salt that is the dipotassium salt of dichromic acid. It has a role as an oxidising agent, an allergen and a sensitiser. It contains a dichromate(2-).
IUPAC name: dipotassium;oxido-(oxido(dioxo)chromio)oxy-dioxochromium
SMILES: [Cr].[Cr].[K+].[K+].[O-].[O-].[O].[O].[O].[O].[O]
SELFIES: [Cr].[Cr].[K+1].[K+1].[O-1].[O-1].[OH0].[OH0].[OH0].[OH0].[OH0]
InChI: InChI=1S/2Cr.2K.7O/q;;2*+1;;;;;;2*-1
Topological polar surface area: 124.0
The molecule is p-cluster from Mo-independent nitrogenases, deprotonated to pH 7.3. Unfortunately, there are no structures available, and one of the O ligands of Fe has actually not been confirmed (hence the X in the name) It has a role as a cofactor.
IUPAC name: azanide;3-carboxy-3-hydroxyhexanedioate;iron;sulfanide
SMILES: O=C([O-])CCC(O)(CC(=O)[O-])C(=O)[O-].S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1].[S].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[NH2-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1]
InChI: InChI=1S/C7H10O7.8Fe.H2N.9H2S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;10*1H2/q;;;;;;;;;-1;;;;;;;;;/p-11
Topological polar surface area: 148.0
The molecule is a steroid glucosiduronic acid that is chenodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and a dicarboxylic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholate 3-O-(beta-D-glucuronide)(2-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]
InChI: InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Topological polar surface area: 174.0
XLogP: 3.6
The molecule is an organic bromide salt having 9-benzyl-2-butyl-1-(2-chlorophenyl)-9H-beta-carbolin-2-ium as the counterion It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains a DH334(1+).
IUPAC name: 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium;bromide
SMILES: CCCC[n+]1ccc2c3ccccc3n(Cc3ccccc3)c2c1-c1ccccc1Cl.[Br-]
SELFIES: [C][C][C][C][N+1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl].[Br-1]
InChI: InChI=1S/C28H26ClN2.BrH/c1-2-3-18-30-19-17-23-22-13-8-10-16-26(22)31(20-21-11-5-4-6-12-21)28(23)27(30)24-14-7-9-15-25(24)29;/h4-17,19H,2-3,18,20H2,1H3;1H/q+1;/p-1
Topological polar surface area: 8.8
The molecule is trianion of (R)-5-phosphopantoic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3 It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a (R)-4-phosphopantoic acid.
IUPAC name: (2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoate
SMILES: CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1
Topological polar surface area: 133.0
XLogP: -0.9
The molecule is a tripeptide composed of two L-glutamic acid and one L-glutamine units joined by peptide linkages. It derives from a L-glutamic acid and a L-glutamine.
IUPAC name: (4S)-4-amino-5-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@H](CCC(=O)O)N=C(O)[C@@H](N)CCC(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring1][S][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H24N4O9/c16-7(1-5-11(21)22)13(25)18-8(3-6-12(23)24)14(26)19-9(15(27)28)2-4-10(17)20/h7-9H,1-6,16H2,(H2,17,20)(H,18,25)(H,19,26)(H,21,22)(H,23,24)(H,27,28)/t7-,8-,9-/m0/s1
Topological polar surface area: 239.0
XLogP: -7.1
The molecule is a carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy--5-iodo-3-nitrophenyl) substituent. It is a monocarboxylic acid, an organoiodine compound, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid.
IUPAC name: 6-[(4-hydroxy-3-iodo-5-nitrobenzoyl)amino]hexanoic acid
SMILES: O=C(O)CCCCCN=C(O)c1cc(I)c(O)c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][N][=C][Branch1][C][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]
InChI: InChI=1S/C13H15IN2O6/c14-9-6-8(7-10(12(9)19)16(21)22)13(20)15-5-3-1-2-4-11(17)18/h6-7,19H,1-5H2,(H,15,20)(H,17,18)
Topological polar surface area: 132.0
XLogP: 2.4
The molecule is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-3-hydroxy-2,3-dihydrotabersonine.
IUPAC name: methyl (1S,9R,10R,12R,19S)-12-ethyl-10-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccccc5[NH2+][C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@@][Branch2][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][Ring1][=Branch2][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H26N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,16-17,22,25H,3,10-13H2,1-2H3/p+1/t16-,17+,19+,20+,21-/m1/s1
Topological polar surface area: 63.0
XLogP: 2.7
The molecule is a 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 17-oxo steroid, an alicyclic ketone, a member of phenols and an aromatic ether. It derives from an estrone.
IUPAC name: (8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
Topological polar surface area: 46.5
XLogP: 3.1