N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide

C133H200F4N16O27S8 — CID 159611228

IUPACN-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(C(=O)NCc2cccc(C(=O)O)c2)CC1.CC(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.CC(C)S(=O)(=O)NC1CCC(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)CC1.CCCCc1ccc(NC(=O)C2CCCCC2NS(=O)(=O)C(C)C)cc1.CCCOc1cccc(CNC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)c1.COc1cc(NC(=O)C2CCC(NS(=O)(=O)C(C)C)CC2)cc(OC)c1OC.Cc1ccccc1CNC(=O)C1CCC(NS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H34N2O4S.C20H32N2O3S.C19H30N2O6S.C19H28N2O5S.C19H30N2O3S.C18H23FN4O3S2.C17H23F3N2O3S/c1-5-13-27-19-8-6-7-16(14-19)15-22-20(24)17-9-11-18(12-10-17)23-28(25,26)21(2,3)4;1-4-5-8-16-11-13-17(14-12-16)21-20(23)18-9-6-7-10-19(18)22-26(24,25)15(2)3;1-12(2)28(23,24)21-14-8-6-13(7-9-14)19(22)20-15-10-16(25-3)18(27-5)17(11-15)26-4;1-19(2,3)27(25,26)21-16-9-7-14(8-10-16)17(22)20-12-13-5-4-6-15(11-13)18(23)24;1-14-7-5-6-8-16(14)13-20-18(22)15-9-11-17(12-10-15)21-25(23,24)19(2,3)4;1-11(2)28(25,26)23-15-9-5-12(6-10-15)16(24)20-18-22-21-17(27-18)13-3-7-14(19)8-4-13;1-11(2)26(24,25)22-15-7-3-12(4-8-15)16(23)21-14-9-5-13(6-10-14)17(18,19)20/h6-8,14,17-18,23H,5,9-13,15H2,1-4H3,(H,22,24);11-15,18-19,22H,4-10H2,1-3H3,(H,21,23);10-14,21H,6-9H2,1-5H3,(H,20,22);4-6,11,14,16,21H,7-10,12H2,1-3H3,(H,20,22)(H,23,24);5-8,15,17,21H,9-13H2,1-4H3,(H,20,22);3-4,7-8,11-12,15,23H,5-6,9-10H2,1-2H3,(H,20,22,24);5-6,9-12,15,22H,3-4,7-8H2,1-2H3,(H,21,23)
InChIKeyMMSFUXSAPCGUJT-UHFFFAOYSA-N
MW2787.68 g/mol
LogP21.63
Rot. Bonds46

About N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide

N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 159611228) has the molecular formula C133H200F4N16O27S8 and a molecular weight of 2787.68 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide
PubChem CID159611228
Molecular FormulaC133H200F4N16O27S8
Molecular Weight2787.68 g/mol
Exact Mass2785.25
IUPAC NameN-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(C(=O)NCc2cccc(C(=O)O)c2)CC1.CC(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.CC(C)S(=O)(=O)NC1CCC(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)CC1.CCCCc1ccc(NC(=O)C2CCCCC2NS(=O)(=O)C(C)C)cc1.CCCOc1cccc(CNC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)c1.COc1cc(NC(=O)C2CCC(NS(=O)(=O)C(C)C)CC2)cc(OC)c1OC.Cc1ccccc1CNC(=O)C1CCC(NS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H34N2O4S.C20H32N2O3S.C19H30N2O6S.C19H28N2O5S.C19H30N2O3S.C18H23FN4O3S2.C17H23F3N2O3S/c1-5-13-27-19-8-6-7-16(14-19)15-22-20(24)17-9-11-18(12-10-17)23-28(25,26)21(2,3)4;1-4-5-8-16-11-13-17(14-12-16)21-20(23)18-9-6-7-10-19(18)22-26(24,25)15(2)3;1-12(2)28(23,24)21-14-8-6-13(7-9-14)19(22)20-15-10-16(25-3)18(27-5)17(11-15)26-4;1-19(2,3)27(25,26)21-16-9-7-14(8-10-16)17(22)20-12-13-5-4-6-15(11-13)18(23)24;1-14-7-5-6-8-16(14)13-20-18(22)15-9-11-17(12-10-15)21-25(23,24)19(2,3)4;1-11(2)28(25,26)23-15-9-5-12(6-10-15)16(24)20-18-22-21-17(27-18)13-3-7-14(19)8-4-13;1-11(2)26(24,25)22-15-7-3-12(4-8-15)16(23)21-14-9-5-13(6-10-14)17(18,19)20/h6-8,14,17-18,23H,5,9-13,15H2,1-4H3,(H,22,24);11-15,18-19,22H,4-10H2,1-3H3,(H,21,23);10-14,21H,6-9H2,1-5H3,(H,20,22);4-6,11,14,16,21H,7-10,12H2,1-3H3,(H,20,22)(H,23,24);5-8,15,17,21H,9-13H2,1-4H3,(H,20,22);3-4,7-8,11-12,15,23H,5-6,9-10H2,1-2H3,(H,20,22,24);5-6,9-12,15,22H,3-4,7-8H2,1-2H3,(H,21,23)
InChIKeyMMSFUXSAPCGUJT-UHFFFAOYSA-N
XLogP21.63
TPSA626.89 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds46
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002787.68
LogP ≤ 521.63
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

Analyze N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide (CID 159611228) is N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide is CC(C)(C)S(=O)(=O)NC1CCC(C(=O)NCc2cccc(C(=O)O)c2)CC1.CC(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.CC(C)S(=O)(=O)NC1CCC(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)CC1.CCCCc1ccc(NC(=O)C2CCCCC2NS(=O)(=O)C(C)C)cc1.CCCOc1cccc(CNC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)c1.COc1cc(NC(=O)C2CCC(NS(=O)(=O)C(C)C)CC2)cc(OC)c1OC.Cc1ccccc1CNC(=O)C1CCC(NS(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is MMSFUXSAPCGUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S.C20H32N2O3S.C19H30N2O6S.C19H28N2O5S.C19H30N2O3S.C18H23FN4O3S2.C17H23F3N2O3S/c1-5-13-27-19-8-6-7-16(14-19)15-22-20(24)17-9-11-18(12-10-17)23-28(25,26)21(2,3)4;1-4-5-8-16-11-13-17(14-12-16)21-20(23)18-9-6-7-10-19(18)22-26(24,25)15(2)3;1-12(2)28(23,24)21-14-8-6-13(7-9-14)19(22)20-15-10-16(25-3)18(27-5)17(11-15)26-4;1-19(2,3)27(25,26)21-16-9-7-14(8-10-16)17(22)20-12-13-5-4-6-15(11-13)18(23)24;1-14-7-5-6-8-16(14)13-20-18(22)15-9-11-17(12-10-15)21-25(23,24)19(2,3)4;1-11(2)28(25,26)23-15-9-5-12(6-10-15)16(24)20-18-22-21-17(27-18)13-3-7-14(19)8-4-13;1-11(2)26(24,25)22-15-7-3-12(4-8-15)16(23)21-14-9-5-13(6-10-14)17(18,19)20/h6-8,14,17-18,23H,5,9-13,15H2,1-4H3,(H,22,24);11-15,18-19,22H,4-10H2,1-3H3,(H,21,23);10-14,21H,6-9H2,1-5H3,(H,20,22);4-6,11,14,16,21H,7-10,12H2,1-3H3,(H,20,22)(H,23,24);5-8,15,17,21H,9-13H2,1-4H3,(H,20,22);3-4,7-8,11-12,15,23H,5-6,9-10H2,1-2H3,(H,20,22,24);5-6,9-12,15,22H,3-4,7-8H2,1-2H3,(H,21,23).
What are the key properties of N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide?
N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 2787.68 g/mol, XLogP of 21.63, 46 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;3-[[[4-(tert-butylsulfonylamino)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-(tert-butylsulfonylamino)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[(3-propoxyphenyl)methyl]cyclohexane-1-carboxamide;N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 159611228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).