(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C78H86F3N13O11S3 — CID 146520420

IUPAC(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3ccc(CCC(=O)N[C@H](C(=O)N4C[C@H](Oc5ccc6c(c5)C(=O)N([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c7scnc7C)cc5)C(C)C)C6)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)CN2C(=O)C(N)C(F)(F)F)cc1
InChIInChI=1S/C78H86F3N13O11S3/c1-42(2)64(74(101)91-36-54(95)27-59(91)70(97)84-32-46-9-17-50(18-10-46)65-43(3)87-39-106-65)94-35-53-23-24-55(28-58(53)73(94)100)104-56-29-61(72(99)86-34-48-13-21-52(22-14-48)67-45(5)89-41-108-67)93(37-56)76(103)69(77(6,7)8)90-62(96)25-15-49-16-26-63(83-31-49)105-57-30-60(92(38-57)75(102)68(82)78(79,80)81)71(98)85-33-47-11-19-51(20-12-47)66-44(4)88-40-107-66/h9-14,16-24,26,28,31,39-42,54,56-57,59-61,64,68-69,95H,15,25,27,29-30,32-38,82H2,1-8H3,(H,84,97)(H,85,98)(H,86,99)(H,90,96)/t54-,56-,57-,59+,60+,61+,64+,68?,69-/m1/s1
InChIKeyGCXXOEGYXXNOKP-SLLYSWECSA-N
MW1534.82 g/mol
LogP9.02
Rot. Bonds25

About (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146520420) has the molecular formula C78H86F3N13O11S3 and a molecular weight of 1534.82 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID146520420
Molecular FormulaC78H86F3N13O11S3
Molecular Weight1534.82 g/mol
Exact Mass1533.57
IUPAC Name(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3ccc(CCC(=O)N[C@H](C(=O)N4C[C@H](Oc5ccc6c(c5)C(=O)N([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c7scnc7C)cc5)C(C)C)C6)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)CN2C(=O)C(N)C(F)(F)F)cc1
InChIInChI=1S/C78H86F3N13O11S3/c1-42(2)64(74(101)91-36-54(95)27-59(91)70(97)84-32-46-9-17-50(18-10-46)65-43(3)87-39-106-65)94-35-53-23-24-55(28-58(53)73(94)100)104-56-29-61(72(99)86-34-48-13-21-52(22-14-48)67-45(5)89-41-108-67)93(37-56)76(103)69(77(6,7)8)90-62(96)25-15-49-16-26-63(83-31-49)105-57-30-60(92(38-57)75(102)68(82)78(79,80)81)71(98)85-33-47-11-19-51(20-12-47)66-44(4)88-40-107-66/h9-14,16-24,26,28,31,39-42,54,56-57,59-61,64,68-69,95H,15,25,27,29-30,32-38,82H2,1-8H3,(H,84,97)(H,85,98)(H,86,99)(H,90,96)/t54-,56-,57-,59+,60+,61+,64+,68?,69-/m1/s1
InChIKeyGCXXOEGYXXNOKP-SLLYSWECSA-N
XLogP9.02
TPSA313.91 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001534.82
LogP ≤ 59.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 135216854
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167241818
(2S,4R)-1-[(2S)-2-(5-cyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122528939
N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 134582218
(2S,4R)-1-[(2R)-2-amino-3,3,3-trifluoropropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134582230
(2S,3R,4S)-4-hydroxy-3-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146521569
(2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139475326
(2S,4R)-1-[(2S)-2-(2-aminopropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134579932
(2S,4R)-1-[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167795529
1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139033994
(2S,4R)-1-[(2S)-2-(6-chloro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167677132
(2S,4R)-1-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 155970206

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146520420) is (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3ccc(CCC(=O)N[C@H](C(=O)N4C[C@H](Oc5ccc6c(c5)C(=O)N([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c7scnc7C)cc5)C(C)C)C6)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)CN2C(=O)C(N)C(F)(F)F)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GCXXOEGYXXNOKP-SLLYSWECSA-N. The full InChI is InChI=1S/C78H86F3N13O11S3/c1-42(2)64(74(101)91-36-54(95)27-59(91)70(97)84-32-46-9-17-50(18-10-46)65-43(3)87-39-106-65)94-35-53-23-24-55(28-58(53)73(94)100)104-56-29-61(72(99)86-34-48-13-21-52(22-14-48)67-45(5)89-41-108-67)93(37-56)76(103)69(77(6,7)8)90-62(96)25-15-49-16-26-63(83-31-49)105-57-30-60(92(38-57)75(102)68(82)78(79,80)81)71(98)85-33-47-11-19-51(20-12-47)66-44(4)88-40-107-66/h9-14,16-24,26,28,31,39-42,54,56-57,59-61,64,68-69,95H,15,25,27,29-30,32-38,82H2,1-8H3,(H,84,97)(H,85,98)(H,86,99)(H,90,96)/t54-,56-,57-,59+,60+,61+,64+,68?,69-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1534.82 g/mol, XLogP of 9.02, 25 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146520420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).