1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C121H136N28O11S2 — CID 159954108

About 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 159954108) has the molecular formula C121H136N28O11S2 and a molecular weight of 2222.74 g/mol. Its IUPAC name is 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 159954108
• Molecular Formula: C121H136N28O11S2
• Molecular Weight: 2222.74 g/mol
• Exact Mass: 2221.04
• IUPAC Name: 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)Cc1ccc(-c2ccc3c(c2)CCCN3c2nn(C3COC3)c3c2CN(C(C)=O)CC3)cn1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cc(C)[nH]n5)ccc43)nn2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cncs5)ccc43)nn2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cscn5)ccc43)nn2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5ncn(C)n5)ccc43)nn2C2COC2)C1
• InChI: InChI=1S/C28H31N5O3.C24H28N6O2.C23H27N7O2.2C23H25N5O2S/c1-18(34)12-23-7-5-22(14-29-23)20-6-8-26-21(13-20)4-3-10-32(26)28-25-15-31(19(2)35)11-9-27(25)33(30-28)24-16-36-17-24;1-15-10-21(26-25-15)17-5-6-22-18(11-17)4-3-8-29(22)24-20-12-28(16(2)31)9-7-23(20)30(27-24)19-13-32-14-19;1-15(31)28-9-7-21-19(11-28)23(26-30(21)18-12-32-13-18)29-8-3-4-16-10-17(5-6-20(16)29)22-24-14-27(2)25-22;1-15(29)26-8-6-22-19(10-26)23(25-28(22)18-11-30-12-18)27-7-2-3-17-9-16(4-5-21(17)27)20-13-31-14-24-20;1-15(29)26-8-6-21-19(11-26)23(25-28(21)18-12-30-13-18)27-7-2-3-16-9-17(4-5-20(16)27)22-10-24-14-31-22/h5-8,13-14,24H,3-4,9-12,15-17H2,1-2H3;5-6,10-11,19H,3-4,7-9,12-14H2,1-2H3,(H,25,26);5-6,10,14,18H,3-4,7-9,11-13H2,1-2H3;4-5,9,13-14,18H,2-3,6-8,10-12H2,1H3;4-5,9-10,14,18H,2-3,6-8,11-13H2,1H3
• InChIKey: OCMMBLHTWUBNEY-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 368.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.74
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 159954108) is 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)Cc1ccc(-c2ccc3c(c2)CCCN3c2nn(C3COC3)c3c2CN(C(C)=O)CC3)cn1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cc(C)[nH]n5)ccc43)nn2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cncs5)ccc43)nn2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cscn5)ccc43)nn2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5ncn(C)n5)ccc43)nn2C2COC2)C1.

What is the InChIKey of 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is OCMMBLHTWUBNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3.C24H28N6O2.C23H27N7O2.2C23H25N5O2S/c1-18(34)12-23-7-5-22(14-29-23)20-6-8-26-21(13-20)4-3-10-32(26)28-25-15-31(19(2)35)11-9-27(25)33(30-28)24-16-36-17-24;1-15-10-21(26-25-15)17-5-6-22-18(11-17)4-3-8-29(22)24-20-12-28(16(2)31)9-7-23(20)30(27-24)19-13-32-14-19;1-15(31)28-9-7-21-19(11-28)23(26-30(21)18-12-32-13-18)29-8-3-4-16-10-17(5-6-20(16)29)22-24-14-27(2)25-22;1-15(29)26-8-6-22-19(10-26)23(25-28(22)18-11-30-12-18)27-7-2-3-17-9-16(4-5-21(17)27)20-13-31-14-24-20;1-15(29)26-8-6-21-19(11-26)23(25-28(21)18-12-30-13-18)27-7-2-3-16-9-17(4-5-20(16)27)22-10-24-14-31-22/h5-8,13-14,24H,3-4,9-12,15-17H2,1-2H3;5-6,10-11,19H,3-4,7-9,12-14H2,1-2H3,(H,25,26);5-6,10,14,18H,3-4,7-9,11-13H2,1-2H3;4-5,9,13-14,18H,2-3,6-8,10-12H2,1H3;4-5,9-10,14,18H,2-3,6-8,11-13H2,1H3.

What are the key properties of 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 2222.74 g/mol, XLogP of 16.15, 17 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]propan-2-one;1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 159954108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).