4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride

C63H88B2ClN13O11 — CID 158060220

IUPAC4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride
SMILESC.C.CB(O)Nc1cc(C(=O)Cc2cn(C)c(C(=O)Cc3cc(C(=O)Cc4cc(C(=O)O)n(C)c4)n(C)c3)n2)n(C)c1.CCCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3nc(CC(=O)c4cc(NB(C)O)cn4C)cn3C)cn2C)cn1C.CCCN.Cl
InChIInChI=1S/C31H39BN6O5.C27H31BN6O6.C3H9N.2CH4.ClH/c1-7-8-9-27(39)24-10-20(16-35(24)3)12-28(40)25-11-21(17-36(25)4)13-30(42)31-33-22(18-38(31)6)15-29(41)26-14-23(19-37(26)5)34-32(2)43;1-28(40)30-19-10-21(33(4)15-19)24(36)11-18-14-34(5)26(29-18)25(37)9-16-6-20(31(2)12-16)23(35)8-17-7-22(27(38)39)32(3)13-17;1-2-3-4;;;/h10-11,14,16-19,34,43H,7-9,12-13,15H2,1-6H3;6-7,10,12-15,30,40H,8-9,11H2,1-5H3,(H,38,39);2-4H2,1H3;2*1H4;1H
InChIKeyANDVOXCWVBEDNR-UHFFFAOYSA-N
MW1260.55 g/mol
LogP7.59
Rot. Bonds28

About 4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride

4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride (PubChem CID 158060220) has the molecular formula C63H88B2ClN13O11 and a molecular weight of 1260.55 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride
PubChem CID158060220
Molecular FormulaC63H88B2ClN13O11
Molecular Weight1260.55 g/mol
Exact Mass1259.66
IUPAC Name4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride
SMILESC.C.CB(O)Nc1cc(C(=O)Cc2cn(C)c(C(=O)Cc3cc(C(=O)Cc4cc(C(=O)O)n(C)c4)n(C)c3)n2)n(C)c1.CCCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3nc(CC(=O)c4cc(NB(C)O)cn4C)cn3C)cn2C)cn1C.CCCN.Cl
InChIInChI=1S/C31H39BN6O5.C27H31BN6O6.C3H9N.2CH4.ClH/c1-7-8-9-27(39)24-10-20(16-35(24)3)12-28(40)25-11-21(17-36(25)4)13-30(42)31-33-22(18-38(31)6)15-29(41)26-14-23(19-37(26)5)34-32(2)43;1-28(40)30-19-10-21(33(4)15-19)24(36)11-18-14-34(5)26(29-18)25(37)9-16-6-20(31(2)12-16)23(35)8-17-7-22(27(38)39)32(3)13-17;1-2-3-4;;;/h10-11,14,16-19,34,43H,7-9,12-13,15H2,1-6H3;6-7,10,12-15,30,40H,8-9,11H2,1-5H3,(H,38,39);2-4H2,1H3;2*1H4;1H
InChIKeyANDVOXCWVBEDNR-UHFFFAOYSA-N
XLogP7.59
TPSA312.55 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001260.55
LogP ≤ 57.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride with MolForge

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Related Compounds

3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid
CID 44596956
3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid
CID 90670659
3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-[(4-phenylbenzoyl)amino]butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid
CID 90670660
3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid
CID 24978547
3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid
CID 25229967
3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid
CID 44597485
3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid
CID 45484499
3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl](14C2)benzoic acid
CID 118721847
3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-(acetylamino)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl](14C)benzoic acid
CID 118721849
3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl](14C2)benzoic acid
CID 118753737
3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid
CID 45484503
3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid
CID 44596319

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride?
The IUPAC name of 4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride (CID 158060220) is 4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride.
What is the SMILES notation for 4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride?
The canonical SMILES for 4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride is C.C.CB(O)Nc1cc(C(=O)Cc2cn(C)c(C(=O)Cc3cc(C(=O)Cc4cc(C(=O)O)n(C)c4)n(C)c3)n2)n(C)c1.CCCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3nc(CC(=O)c4cc(NB(C)O)cn4C)cn3C)cn2C)cn1C.CCCN.Cl.
What is the InChIKey of 4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride?
The InChIKey is ANDVOXCWVBEDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BN6O5.C27H31BN6O6.C3H9N.2CH4.ClH/c1-7-8-9-27(39)24-10-20(16-35(24)3)12-28(40)25-11-21(17-36(25)4)13-30(42)31-33-22(18-38(31)6)15-29(41)26-14-23(19-37(26)5)34-32(2)43;1-28(40)30-19-10-21(33(4)15-19)24(36)11-18-14-34(5)26(29-18)25(37)9-16-6-20(31(2)12-16)23(35)8-17-7-22(27(38)39)32(3)13-17;1-2-3-4;;;/h10-11,14,16-19,34,43H,7-9,12-13,15H2,1-6H3;6-7,10,12-15,30,40H,8-9,11H2,1-5H3,(H,38,39);2-4H2,1H3;2*1H4;1H.
What are the key properties of 4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride?
4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride has a molecular weight of 1260.55 g/mol, XLogP of 7.59, 28 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[4-[2-[4-[[hydroxy(methyl)boranyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;methane;methyl-N-[1-methyl-5-[2-[1-methyl-2-[2-[1-methyl-5-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]pyrrol-3-yl]acetyl]imidazol-4-yl]acetyl]pyrrol-3-yl]boronamidic acid;propan-1-amine;hydrochloride is sourced from PubChem (CID 158060220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).