1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid

C136H155BrN10O26 — CID 158816181

IUPAC1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid
SMILESC.C.C.C.CC(C)(C)OC(=O)c1ccc2nc(-c3ccc(C4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)oc2c1.CC(C)(C)OC(=O)c1ccc2ncoc2c1.CC(C)(C)OC(=O)c1ccc2ncoc2c1.O=C(O)c1ccc2nc(-c3ccc([C@@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)oc2c1.O=C(O)c1ccc2nc(-c3ccc([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)oc2c1.O=C(O)c1ccc2ncoc2c1.O=C([C@H]1CCCO1)N1CCC2(CC1)CC2c1ccc(Br)cc1
InChIInChI=1S/C30H34N2O5.2C26H26N2O5.C18H22BrNO2.2C12H13NO3.C8H5NO3.4CH4/c1-29(2,3)37-28(34)21-10-11-23-25(17-21)36-26(31-23)20-8-6-19(7-9-20)22-18-30(22)12-14-32(15-13-30)27(33)24-5-4-16-35-24;2*29-24(21-2-1-13-32-21)28-11-9-26(10-12-28)15-19(26)16-3-5-17(6-4-16)23-27-20-8-7-18(25(30)31)14-22(20)33-23;19-14-5-3-13(4-6-14)15-12-18(15)7-9-20(10-8-18)17(21)16-2-1-11-22-16;2*1-12(2,3)16-11(14)8-4-5-9-10(6-8)15-7-13-9;10-8(11)5-1-2-6-7(3-5)12-4-9-6;;;;/h6-11,17,22,24H,4-5,12-16,18H2,1-3H3;2*3-8,14,19,21H,1-2,9-13,15H2,(H,30,31);3-6,15-16H,1-2,7-12H2;2*4-7H,1-3H3;1-4H,(H,10,11);4*1H4/t22?,24-;19-,21+;19-,21-;15?,16-;;;;;;;/m1011......./s1
InChIKeyIVHIKVCXSWTATN-XGUVINHRSA-N
MW2425.68 g/mol
LogP28.02
Rot. Bonds17

About 1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid

1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 158816181) has the molecular formula C136H155BrN10O26 and a molecular weight of 2425.68 g/mol. Its IUPAC name is 1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID158816181
Molecular FormulaC136H155BrN10O26
Molecular Weight2425.68 g/mol
Exact Mass2423.03
IUPAC Name1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid
SMILESC.C.C.C.CC(C)(C)OC(=O)c1ccc2nc(-c3ccc(C4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)oc2c1.CC(C)(C)OC(=O)c1ccc2ncoc2c1.CC(C)(C)OC(=O)c1ccc2ncoc2c1.O=C(O)c1ccc2nc(-c3ccc([C@@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)oc2c1.O=C(O)c1ccc2nc(-c3ccc([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)oc2c1.O=C(O)c1ccc2ncoc2c1.O=C([C@H]1CCCO1)N1CCC2(CC1)CC2c1ccc(Br)cc1
InChIInChI=1S/C30H34N2O5.2C26H26N2O5.C18H22BrNO2.2C12H13NO3.C8H5NO3.4CH4/c1-29(2,3)37-28(34)21-10-11-23-25(17-21)36-26(31-23)20-8-6-19(7-9-20)22-18-30(22)12-14-32(15-13-30)27(33)24-5-4-16-35-24;2*29-24(21-2-1-13-32-21)28-11-9-26(10-12-28)15-19(26)16-3-5-17(6-4-16)23-27-20-8-7-18(25(30)31)14-22(20)33-23;19-14-5-3-13(4-6-14)15-12-18(15)7-9-20(10-8-18)17(21)16-2-1-11-22-16;2*1-12(2,3)16-11(14)8-4-5-9-10(6-8)15-7-13-9;10-8(11)5-1-2-6-7(3-5)12-4-9-6;;;;/h6-11,17,22,24H,4-5,12-16,18H2,1-3H3;2*3-8,14,19,21H,1-2,9-13,15H2,(H,30,31);3-6,15-16H,1-2,7-12H2;2*4-7H,1-3H3;1-4H,(H,10,11);4*1H4/t22?,24-;19-,21+;19-,21-;15?,16-;;;;;;;/m1011......./s1
InChIKeyIVHIKVCXSWTATN-XGUVINHRSA-N
XLogP28.02
TPSA465.14 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002425.68
LogP ≤ 528.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate
CID 146470991
bis(2-(4-bromophenyl)-6-azaspiro[2.5]octane);[(2S)-2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;[(2R)-2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;tert-butyl 2-(4-bromophenyl)-6-azaspiro[2.5]octane-6-carboxylate;(2R)-oxolane-2-carboxylic acid;sulfuric acid
CID 157182628
3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146471120
[2-(4-bromophenyl)-5-azaspiro[2.4]heptan-5-yl]-[(2R)-oxolan-2-yl]methanone
CID 146471082
[(2S)-2-(4-methylphenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone
CID 146504722
3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid
CID 146471160
3-methyl-5-[4-[(2S)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146471115
3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146471291
4-[4-[(2S)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid
CID 146471193
4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid
CID 146471201
3-fluoro-5-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146471104
3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146471204

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid (CID 158816181) is 1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid is C.C.C.C.CC(C)(C)OC(=O)c1ccc2nc(-c3ccc(C4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)oc2c1.CC(C)(C)OC(=O)c1ccc2ncoc2c1.CC(C)(C)OC(=O)c1ccc2ncoc2c1.O=C(O)c1ccc2nc(-c3ccc([C@@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)oc2c1.O=C(O)c1ccc2nc(-c3ccc([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)oc2c1.O=C(O)c1ccc2ncoc2c1.O=C([C@H]1CCCO1)N1CCC2(CC1)CC2c1ccc(Br)cc1.
What is the InChIKey of 1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is IVHIKVCXSWTATN-XGUVINHRSA-N. The full InChI is InChI=1S/C30H34N2O5.2C26H26N2O5.C18H22BrNO2.2C12H13NO3.C8H5NO3.4CH4/c1-29(2,3)37-28(34)21-10-11-23-25(17-21)36-26(31-23)20-8-6-19(7-9-20)22-18-30(22)12-14-32(15-13-30)27(33)24-5-4-16-35-24;2*29-24(21-2-1-13-32-21)28-11-9-26(10-12-28)15-19(26)16-3-5-17(6-4-16)23-27-20-8-7-18(25(30)31)14-22(20)33-23;19-14-5-3-13(4-6-14)15-12-18(15)7-9-20(10-8-18)17(21)16-2-1-11-22-16;2*1-12(2,3)16-11(14)8-4-5-9-10(6-8)15-7-13-9;10-8(11)5-1-2-6-7(3-5)12-4-9-6;;;;/h6-11,17,22,24H,4-5,12-16,18H2,1-3H3;2*3-8,14,19,21H,1-2,9-13,15H2,(H,30,31);3-6,15-16H,1-2,7-12H2;2*4-7H,1-3H3;1-4H,(H,10,11);4*1H4/t22?,24-;19-,21+;19-,21-;15?,16-;;;;;;;/m1011......./s1.
What are the key properties of 1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid?
1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 2425.68 g/mol, XLogP of 28.02, 17 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole-6-carboxylic acid;[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;bis(tert-butyl 1,3-benzoxazole-6-carboxylate);tert-butyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate;methane;2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid;2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 158816181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).