(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide

C105H121F3N24O12 — CID 161339169

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide
SMILESCCN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F)c1ncccn1.CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccccc1)c1ccccc1.CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ncccn1)C1CCCCC1.CN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)NC1CCCc2ccccc21)c1ccccc1
InChIInChI=1S/C28H29N5O3.C27H29N5O3.C25H30F3N7O3.C25H33N7O3/c1-32(20-10-3-2-4-11-20)27(35)25-22(16-18-14-15-30-24(29)17-18)26(34)33(25)28(36)31-23-13-7-9-19-8-5-6-12-21(19)23;1-3-22(19-10-6-4-7-11-19)30-27(35)32-24(26(34)31(2)20-12-8-5-9-13-20)21(25(32)33)16-18-14-15-29-23(28)17-18;1-2-34(23-31-10-6-11-32-23)22(37)19-17(13-15-9-12-30-18(29)14-15)21(36)35(19)24(38)33-20(25(26,27)28)16-7-4-3-5-8-16;1-3-19(17-8-5-4-6-9-17)30-25(35)32-21(23(34)31(2)24-28-11-7-12-29-24)18(22(32)33)14-16-10-13-27-20(26)15-16/h2-6,8,10-12,14-15,17,22-23,25H,7,9,13,16H2,1H3,(H2,29,30)(H,31,36);4-15,17,21-22,24H,3,16H2,1-2H3,(H2,28,29)(H,30,35);6,9-12,14,16-17,19-20H,2-5,7-8,13H2,1H3,(H2,29,30)(H,33,38);7,10-13,15,17-19,21H,3-6,8-9,14H2,1-2H3,(H2,26,27)(H,30,35)/t22-,23?,25+;21-,22-,24+;17-,19+,20+;18-,19-,21+/m1111/s1
InChIKeyVMKZRLDMLJGBLN-UTEPGACBSA-N
MW1968.27 g/mol
LogP12.69
Rot. Bonds26

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide (PubChem CID 161339169) has the molecular formula C105H121F3N24O12 and a molecular weight of 1968.27 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide
PubChem CID161339169
Molecular FormulaC105H121F3N24O12
Molecular Weight1968.27 g/mol
Exact Mass1966.95
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide
SMILESCCN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F)c1ncccn1.CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccccc1)c1ccccc1.CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ncccn1)C1CCCCC1.CN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)NC1CCCc2ccccc21)c1ccccc1
InChIInChI=1S/C28H29N5O3.C27H29N5O3.C25H30F3N7O3.C25H33N7O3/c1-32(20-10-3-2-4-11-20)27(35)25-22(16-18-14-15-30-24(29)17-18)26(34)33(25)28(36)31-23-13-7-9-19-8-5-6-12-21(19)23;1-3-22(19-10-6-4-7-11-19)30-27(35)32-24(26(34)31(2)20-12-8-5-9-13-20)21(25(32)33)16-18-14-15-29-23(28)17-18;1-2-34(23-31-10-6-11-32-23)22(37)19-17(13-15-9-12-30-18(29)14-15)21(36)35(19)24(38)33-20(25(26,27)28)16-7-4-3-5-8-16;1-3-19(17-8-5-4-6-9-17)30-25(35)32-21(23(34)31(2)24-28-11-7-12-29-24)18(22(32)33)14-16-10-13-27-20(26)15-16/h2-6,8,10-12,14-15,17,22-23,25H,7,9,13,16H2,1H3,(H2,29,30)(H,31,36);4-15,17,21-22,24H,3,16H2,1-2H3,(H2,28,29)(H,30,35);6,9-12,14,16-17,19-20H,2-5,7-8,13H2,1H3,(H2,29,30)(H,33,38);7,10-13,15,17-19,21H,3-6,8-9,14H2,1-2H3,(H2,26,27)(H,30,35)/t22-,23?,25+;21-,22-,24+;17-,19+,20+;18-,19-,21+/m1111/s1
InChIKeyVMKZRLDMLJGBLN-UTEPGACBSA-N
XLogP12.69
TPSA486.08 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001968.27
LogP ≤ 512.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide (CID 161339169) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide is CCN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F)c1ncccn1.CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccccc1)c1ccccc1.CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ncccn1)C1CCCCC1.CN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)NC1CCCc2ccccc21)c1ccccc1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide?
The InChIKey is VMKZRLDMLJGBLN-UTEPGACBSA-N. The full InChI is InChI=1S/C28H29N5O3.C27H29N5O3.C25H30F3N7O3.C25H33N7O3/c1-32(20-10-3-2-4-11-20)27(35)25-22(16-18-14-15-30-24(29)17-18)26(34)33(25)28(36)31-23-13-7-9-19-8-5-6-12-21(19)23;1-3-22(19-10-6-4-7-11-19)30-27(35)32-24(26(34)31(2)20-12-8-5-9-13-20)21(25(32)33)16-18-14-15-29-23(28)17-18;1-2-34(23-31-10-6-11-32-23)22(37)19-17(13-15-9-12-30-18(29)14-15)21(36)35(19)24(38)33-20(25(26,27)28)16-7-4-3-5-8-16;1-3-19(17-8-5-4-6-9-17)30-25(35)32-21(23(34)31(2)24-28-11-7-12-29-24)18(22(32)33)14-16-10-13-27-20(26)15-16/h2-6,8,10-12,14-15,17,22-23,25H,7,9,13,16H2,1H3,(H2,29,30)(H,31,36);4-15,17,21-22,24H,3,16H2,1-2H3,(H2,28,29)(H,30,35);6,9-12,14,16-17,19-20H,2-5,7-8,13H2,1H3,(H2,29,30)(H,33,38);7,10-13,15,17-19,21H,3-6,8-9,14H2,1-2H3,(H2,26,27)(H,30,35)/t22-,23?,25+;21-,22-,24+;17-,19+,20+;18-,19-,21+/m1111/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide has a molecular weight of 1968.27 g/mol, XLogP of 12.69, 26 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-1,2-dicarboxamide is sourced from PubChem (CID 161339169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).