tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide

C95H108F3N13O16 — CID 159093039

IUPACtert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(C)c2)C(=O)N1C(=O)N1CCC[C@H](c2cccc(F)c2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2cccc(F)c2)C1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5cccc(F)c5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C36H42FN5O6.C35H39FN4O7.C24H27FN4O3/c1-36(2,3)48-35(46)41(21-23-11-13-28(47-5)14-12-23)30-19-24(15-16-39-30)18-29-31(32(43)38-4)42(33(29)44)34(45)40-17-7-9-26(22-40)25-8-6-10-27(37)20-25;1-35(2,3)47-34(45)39(20-22-10-12-27(46-4)13-11-22)29-18-23(14-15-37-29)17-28-30(32(42)43)40(31(28)41)33(44)38-16-6-8-25(21-38)24-7-5-9-26(36)19-24;1-15-11-16(8-9-27-15)12-20-21(22(30)26-2)29(23(20)31)24(32)28-10-4-6-18(14-28)17-5-3-7-19(25)13-17/h6,8,10-16,19-20,26,29,31H,7,9,17-18,21-22H2,1-5H3,(H,38,43);5,7,9-15,18-19,25,28,30H,6,8,16-17,20-21H2,1-4H3,(H,42,43);3,5,7-9,11,13,18,20-21H,4,6,10,12,14H2,1-2H3,(H,26,30)/t26?,29-,31+;25?,28-,30+;18-,20+,21-/m110/s1
InChIKeyKCHUTTSZBGCBKO-ULYAPMCQSA-N
MW1744.98 g/mol
LogP13.56
Rot. Bonds20

About tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide

tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide (PubChem CID 159093039) has the molecular formula C95H108F3N13O16 and a molecular weight of 1744.98 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide
PubChem CID159093039
Molecular FormulaC95H108F3N13O16
Molecular Weight1744.98 g/mol
Exact Mass1743.80
IUPAC Nametert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(C)c2)C(=O)N1C(=O)N1CCC[C@H](c2cccc(F)c2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2cccc(F)c2)C1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5cccc(F)c5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C36H42FN5O6.C35H39FN4O7.C24H27FN4O3/c1-36(2,3)48-35(46)41(21-23-11-13-28(47-5)14-12-23)30-19-24(15-16-39-30)18-29-31(32(43)38-4)42(33(29)44)34(45)40-17-7-9-26(22-40)25-8-6-10-27(37)20-25;1-35(2,3)47-34(45)39(20-22-10-12-27(46-4)13-11-22)29-18-23(14-15-37-29)17-28-30(32(42)43)40(31(28)41)33(44)38-16-6-8-25(21-38)24-7-5-9-26(36)19-24;1-15-11-16(8-9-27-15)12-20-21(22(30)26-2)29(23(20)31)24(32)28-10-4-6-18(14-28)17-5-3-7-19(25)13-17/h6,8,10-16,19-20,26,29,31H,7,9,17-18,21-22H2,1-5H3,(H,38,43);5,7,9-15,18-19,25,28,30H,6,8,16-17,20-21H2,1-4H3,(H,42,43);3,5,7-9,11,13,18,20-21H,4,6,10,12,14H2,1-2H3,(H,26,30)/t26?,29-,31+;25?,28-,30+;18-,20+,21-/m110/s1
InChIKeyKCHUTTSZBGCBKO-ULYAPMCQSA-N
XLogP13.56
TPSA333.57 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.98
LogP ≤ 513.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

benzyl(2S,3R)-3-({2-[(tert-butoxycarbonyl)(4-methoxybenzyl)amino]pyridin-4-yl}methyl)-1-{[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl}-4-oxoazetidine-2-carboxylate
CID 118292069
(2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 118292070
(4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-4-yl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 118292127
(2S,3R)-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 118292132
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-4-yl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 118294576
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 122696389
(2S,3S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-4-yl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 135153947
(2S,3S)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 135153952
(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 135154147
(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 139548805
(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 139548874
tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 139548875

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide?
The IUPAC name of tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide (CID 159093039) is tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide?
The canonical SMILES for tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide is CNC(=O)[C@@H]1[C@@H](Cc2ccnc(C)c2)C(=O)N1C(=O)N1CCC[C@H](c2cccc(F)c2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2cccc(F)c2)C1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5cccc(F)c5)C4)[C@@H]3C(=O)O)ccn2)cc1.
What is the InChIKey of tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide?
The InChIKey is KCHUTTSZBGCBKO-ULYAPMCQSA-N. The full InChI is InChI=1S/C36H42FN5O6.C35H39FN4O7.C24H27FN4O3/c1-36(2,3)48-35(46)41(21-23-11-13-28(47-5)14-12-23)30-19-24(15-16-39-30)18-29-31(32(43)38-4)42(33(29)44)34(45)40-17-7-9-26(22-40)25-8-6-10-27(37)20-25;1-35(2,3)47-34(45)39(20-22-10-12-27(46-4)13-11-22)29-18-23(14-15-37-29)17-28-30(32(42)43)40(31(28)41)33(44)38-16-6-8-25(21-38)24-7-5-9-26(36)19-24;1-15-11-16(8-9-27-15)12-20-21(22(30)26-2)29(23(20)31)24(32)28-10-4-6-18(14-28)17-5-3-7-19(25)13-17/h6,8,10-16,19-20,26,29,31H,7,9,17-18,21-22H2,1-5H3,(H,38,43);5,7,9-15,18-19,25,28,30H,6,8,16-17,20-21H2,1-4H3,(H,42,43);3,5,7-9,11,13,18,20-21H,4,6,10,12,14H2,1-2H3,(H,26,30)/t26?,29-,31+;25?,28-,30+;18-,20+,21-/m110/s1.
What are the key properties of tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide?
tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide has a molecular weight of 1744.98 g/mol, XLogP of 13.56, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3R)-3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-3-[(2-methyl-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 159093039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).