[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C88H86Cl4F2N30O5 — CID 157102078

IUPAC[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2nc([C@H](C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CCN1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CC3CCC(C2)O3)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CCC(F)(F)C2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CCN[C@@H](C)C2)n1
InChIInChI=1S/C23H22ClN7O2.2C22H23ClN8O.C21H18ClF2N7O/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)17-7-13-3-2-4-16(24)18(13)19(30-17)23(32)31-8-14-5-6-15(9-31)33-14;2*1-12-9-31(7-6-24-12)22(32)18-17-14(4-3-5-15(17)23)8-16(30-18)13(2)29-21-19-20(26-10-25-19)27-11-28-21;1-11(29-19-17-18(26-9-25-17)27-10-28-19)14-7-12-3-2-4-13(22)15(12)16(30-14)20(32)31-6-5-21(23,24)8-31/h2-4,7,10-12,14-15H,5-6,8-9H2,1H3,(H2,25,26,27,28,29);2*3-5,8,10-13,24H,6-7,9H2,1-2H3,(H2,25,26,27,28,29);2-4,7,9-11H,5-6,8H2,1H3,(H2,25,26,27,28,29)/t12-,14?,15?;12-,13+;12-,13-;11-/m0100/s1
InChIKeyAFWNMWBLJZYCBP-LYZGTFGFSA-N
MW1823.67 g/mol
LogP14.26
Rot. Bonds16

About [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 157102078) has the molecular formula C88H86Cl4F2N30O5 and a molecular weight of 1823.67 g/mol. Its IUPAC name is [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID157102078
Molecular FormulaC88H86Cl4F2N30O5
Molecular Weight1823.67 g/mol
Exact Mass1820.61
IUPAC Name[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2nc([C@H](C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CCN1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CC3CCC(C2)O3)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CCC(F)(F)C2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CCN[C@@H](C)C2)n1
InChIInChI=1S/C23H22ClN7O2.2C22H23ClN8O.C21H18ClF2N7O/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)17-7-13-3-2-4-16(24)18(13)19(30-17)23(32)31-8-14-5-6-15(9-31)33-14;2*1-12-9-31(7-6-24-12)22(32)18-17-14(4-3-5-15(17)23)8-16(30-18)13(2)29-21-19-20(26-10-25-19)27-11-28-21;1-11(29-19-17-18(26-9-25-17)27-10-28-19)14-7-12-3-2-4-13(22)15(12)16(30-14)20(32)31-6-5-21(23,24)8-31/h2-4,7,10-12,14-15H,5-6,8-9H2,1H3,(H2,25,26,27,28,29);2*3-5,8,10-13,24H,6-7,9H2,1-2H3,(H2,25,26,27,28,29);2-4,7,9-11H,5-6,8H2,1H3,(H2,25,26,27,28,29)/t12-,14?,15?;12-,13+;12-,13-;11-/m0100/s1
InChIKeyAFWNMWBLJZYCBP-LYZGTFGFSA-N
XLogP14.26
TPSA432.05 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001823.67
LogP ≤ 514.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Analyze [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone with MolForge

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Related Compounds

[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 69097753
[8-chloro-3-[1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 77602927
3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one
CID 157505802
[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(1,4-oxazepan-4-yl)methanone;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone
CID 158986785
8-chloro-2-[3-(1,1-difluoroethyl)phenyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)-3-methylbutyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methylpropyl]-2-phenylisoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 160304952
azetidin-1-yl-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]methanone;1-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-2-cyclobutylethanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 161639056
[3-[(1S)-1-[[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(2-methylmorpholin-4-yl)methanone
CID 161660497
[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 57329863
[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 69097637
[8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
CID 69097735
[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 76512559
[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 77602819

Frequently Asked Questions

What is the IUPAC name of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 157102078) is [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is C[C@@H]1CN(C(=O)c2nc([C@H](C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CCN1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CC3CCC(C2)O3)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CCC(F)(F)C2)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2CCN[C@@H](C)C2)n1.
What is the InChIKey of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is AFWNMWBLJZYCBP-LYZGTFGFSA-N. The full InChI is InChI=1S/C23H22ClN7O2.2C22H23ClN8O.C21H18ClF2N7O/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)17-7-13-3-2-4-16(24)18(13)19(30-17)23(32)31-8-14-5-6-15(9-31)33-14;2*1-12-9-31(7-6-24-12)22(32)18-17-14(4-3-5-15(17)23)8-16(30-18)13(2)29-21-19-20(26-10-25-19)27-11-28-21;1-11(29-19-17-18(26-9-25-17)27-10-28-19)14-7-12-3-2-4-13(22)15(12)16(30-14)20(32)31-6-5-21(23,24)8-31/h2-4,7,10-12,14-15H,5-6,8-9H2,1H3,(H2,25,26,27,28,29);2*3-5,8,10-13,24H,6-7,9H2,1-2H3,(H2,25,26,27,28,29);2-4,7,9-11H,5-6,8H2,1H3,(H2,25,26,27,28,29)/t12-,14?,15?;12-,13+;12-,13-;11-/m0100/s1.
What are the key properties of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 1823.67 g/mol, XLogP of 14.26, 16 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 157102078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).