2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone

C101H126Cl4F4N12O10 — CID 158588631

IUPAC2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone
SMILESCC[C@@H]1CC[C@@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1.CC[C@H]1CC[C@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1.COC[C@@H]1C[C@@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1.O=C(Cc1cc(-c2ccc(F)c(NCC3CCOCC3)c2)c(Cl)cn1)[C@H]1CNCCOC1
InChIInChI=1S/2C26H33ClFN3O2.C25H31ClFN3O3.C24H29ClFN3O3/c2*1-2-20-5-3-19(15-29-20)26(32)13-21-12-22(23(27)16-30-21)18-4-6-24(28)25(11-18)31-14-17-7-9-33-10-8-17;1-32-15-20-8-18(13-28-20)25(31)11-19-10-21(22(26)14-29-19)17-2-3-23(27)24(9-17)30-12-16-4-6-33-7-5-16;25-21-14-28-19(11-24(30)18-13-27-5-8-32-15-18)10-20(21)17-1-2-22(26)23(9-17)29-12-16-3-6-31-7-4-16/h2*4,6,11-12,16-17,19-20,29,31H,2-3,5,7-10,13-15H2,1H3;2-3,9-10,14,16,18,20,28,30H,4-8,11-13,15H2,1H3;1-2,9-10,14,16,18,27,29H,3-8,11-13,15H2/t2*19-,20-;18-,20+;18-/m1010/s1
InChIKeyHUDQVUSDKYFOEU-XERBLJBWSA-N
MW1886.00 g/mol
LogP18.38
Rot. Bonds32

About 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone

2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone (PubChem CID 158588631) has the molecular formula C101H126Cl4F4N12O10 and a molecular weight of 1886.00 g/mol. Its IUPAC name is 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone
PubChem CID158588631
Molecular FormulaC101H126Cl4F4N12O10
Molecular Weight1886.00 g/mol
Exact Mass1882.84
IUPAC Name2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone
SMILESCC[C@@H]1CC[C@@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1.CC[C@H]1CC[C@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1.COC[C@@H]1C[C@@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1.O=C(Cc1cc(-c2ccc(F)c(NCC3CCOCC3)c2)c(Cl)cn1)[C@H]1CNCCOC1
InChIInChI=1S/2C26H33ClFN3O2.C25H31ClFN3O3.C24H29ClFN3O3/c2*1-2-20-5-3-19(15-29-20)26(32)13-21-12-22(23(27)16-30-21)18-4-6-24(28)25(11-18)31-14-17-7-9-33-10-8-17;1-32-15-20-8-18(13-28-20)25(31)11-19-10-21(22(26)14-29-19)17-2-3-23(27)24(9-17)30-12-16-4-6-33-7-5-16;25-21-14-28-19(11-24(30)18-13-27-5-8-32-15-18)10-20(21)17-1-2-22(26)23(9-17)29-12-16-3-6-31-7-4-16/h2*4,6,11-12,16-17,19-20,29,31H,2-3,5,7-10,13-15H2,1H3;2-3,9-10,14,16,18,20,28,30H,4-8,11-13,15H2,1H3;1-2,9-10,14,16,18,27,29H,3-8,11-13,15H2/t2*19-,20-;18-,20+;18-/m1010/s1
InChIKeyHUDQVUSDKYFOEU-XERBLJBWSA-N
XLogP18.38
TPSA271.46 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001886.00
LogP ≤ 518.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[5-chloro-4-[3-[(4-ethyloxan-4-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone
CID 159207451
2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 159207453
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone
CID 160595387
2-[5-chloro-4-[4-fluoro-3-[(4-methyloxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-6,6-dimethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(2R)-morpholin-2-yl]ethanone;2-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6R)-1,4-oxazepan-6-yl]ethanone
CID 162133966
2-[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-morpholin-2-ylethanone;2-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-piperidin-3-yl]ethanone
CID 160686892
2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone
CID 58284809
2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 147173545
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone
CID 159888925
N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide
CID 77401904
2-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 159699648
2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 158548925
(3S,6R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide
CID 123829402

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone?
The IUPAC name of 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone (CID 158588631) is 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone?
The canonical SMILES for 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone is CC[C@@H]1CC[C@@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1.CC[C@H]1CC[C@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1.COC[C@@H]1C[C@@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1.O=C(Cc1cc(-c2ccc(F)c(NCC3CCOCC3)c2)c(Cl)cn1)[C@H]1CNCCOC1.
What is the InChIKey of 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone?
The InChIKey is HUDQVUSDKYFOEU-XERBLJBWSA-N. The full InChI is InChI=1S/2C26H33ClFN3O2.C25H31ClFN3O3.C24H29ClFN3O3/c2*1-2-20-5-3-19(15-29-20)26(32)13-21-12-22(23(27)16-30-21)18-4-6-24(28)25(11-18)31-14-17-7-9-33-10-8-17;1-32-15-20-8-18(13-28-20)25(31)11-19-10-21(22(26)14-29-19)17-2-3-23(27)24(9-17)30-12-16-4-6-33-7-5-16;25-21-14-28-19(11-24(30)18-13-27-5-8-32-15-18)10-20(21)17-1-2-22(26)23(9-17)29-12-16-3-6-31-7-4-16/h2*4,6,11-12,16-17,19-20,29,31H,2-3,5,7-10,13-15H2,1H3;2-3,9-10,14,16,18,20,28,30H,4-8,11-13,15H2,1H3;1-2,9-10,14,16,18,27,29H,3-8,11-13,15H2/t2*19-,20-;18-,20+;18-/m1010/s1.
What are the key properties of 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone?
2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone has a molecular weight of 1886.00 g/mol, XLogP of 18.38, 32 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone is sourced from PubChem (CID 158588631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).