N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

C112H112F12N16O15S3 — CID 158978155

IUPACN-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCN)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4ccccn4)s3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNS(C)(=O)=O)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C43H42F4N6O6S2.C35H39F4N5O6S.C34H31F4N5O3/c1-2-59-31-13-11-30(12-14-31)53-41(50-35-8-4-3-7-32(35)42(53)55)37(18-20-49-61(56,57)40-17-16-38(60-40)36-9-5-6-19-48-36)52(22-21-51-23-25-58-26-24-51)39(54)28-29-10-15-33(34(44)27-29)43(45,46)47;1-3-50-26-11-9-25(10-12-26)44-33(41-30-7-5-4-6-27(30)34(44)46)31(14-15-40-51(2,47)48)43(17-16-42-18-20-49-21-19-42)32(45)23-24-8-13-28(29(36)22-24)35(37,38)39;1-2-46-25-12-10-24(11-13-25)43-32(41-29-8-4-3-7-26(29)33(43)45)30(15-16-39)42(21-23-6-5-17-40-20-23)31(44)19-22-9-14-27(28(35)18-22)34(36,37)38/h3-17,19,27,37,49H,2,18,20-26,28H2,1H3;4-13,22,31,40H,3,14-21,23H2,1-2H3;3-14,17-18,20,30H,2,15-16,19,21,39H2,1H3
InChIKeyJOQPCNALDKLTIL-UHFFFAOYSA-N
MW2246.40 g/mol
LogP17.20
Rot. Bonds41

About N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 158978155) has the molecular formula C112H112F12N16O15S3 and a molecular weight of 2246.40 g/mol. Its IUPAC name is N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound NameN-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID158978155
Molecular FormulaC112H112F12N16O15S3
Molecular Weight2246.40 g/mol
Exact Mass2244.75
IUPAC NameN-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCN)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4ccccn4)s3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNS(C)(=O)=O)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C43H42F4N6O6S2.C35H39F4N5O6S.C34H31F4N5O3/c1-2-59-31-13-11-30(12-14-31)53-41(50-35-8-4-3-7-32(35)42(53)55)37(18-20-49-61(56,57)40-17-16-38(60-40)36-9-5-6-19-48-36)52(22-21-51-23-25-58-26-24-51)39(54)28-29-10-15-33(34(44)27-29)43(45,46)47;1-3-50-26-11-9-25(10-12-26)44-33(41-30-7-5-4-6-27(30)34(44)46)31(14-15-40-51(2,47)48)43(17-16-42-18-20-49-21-19-42)32(45)23-24-8-13-28(29(36)22-24)35(37,38)39;1-2-46-25-12-10-24(11-13-25)43-32(41-29-8-4-3-7-26(29)33(43)45)30(15-16-39)42(21-23-6-5-17-40-20-23)31(44)19-22-9-14-27(28(35)18-22)34(36,37)38/h3-17,19,27,37,49H,2,18,20-26,28H2,1H3;4-13,22,31,40H,3,14-21,23H2,1-2H3;3-14,17-18,20,30H,2,15-16,19,21,39H2,1H3
InChIKeyJOQPCNALDKLTIL-UHFFFAOYSA-N
XLogP17.20
TPSA362.37 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds41
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002246.40
LogP ≤ 517.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Analyze N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 11498820
N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11578656
N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 11585957
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11607530
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11643624
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 11665013
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11686556
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 11686595
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11707616
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 11722072
N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide
CID 58601587
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 58601617

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 158978155) is N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is CCOc1ccc(-n2c(C(CCN)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4ccccn4)s3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNS(C)(=O)=O)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is JOQPCNALDKLTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F4N6O6S2.C35H39F4N5O6S.C34H31F4N5O3/c1-2-59-31-13-11-30(12-14-31)53-41(50-35-8-4-3-7-32(35)42(53)55)37(18-20-49-61(56,57)40-17-16-38(60-40)36-9-5-6-19-48-36)52(22-21-51-23-25-58-26-24-51)39(54)28-29-10-15-33(34(44)27-29)43(45,46)47;1-3-50-26-11-9-25(10-12-26)44-33(41-30-7-5-4-6-27(30)34(44)46)31(14-15-40-51(2,47)48)43(17-16-42-18-20-49-21-19-42)32(45)23-24-8-13-28(29(36)22-24)35(37,38)39;1-2-46-25-12-10-24(11-13-25)43-32(41-29-8-4-3-7-26(29)33(43)45)30(15-16-39)42(21-23-6-5-17-40-20-23)31(44)19-22-9-14-27(28(35)18-22)34(36,37)38/h3-17,19,27,37,49H,2,18,20-26,28H2,1H3;4-13,22,31,40H,3,14-21,23H2,1-2H3;3-14,17-18,20,30H,2,15-16,19,21,39H2,1H3.
What are the key properties of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 2246.40 g/mol, XLogP of 17.20, 41 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 158978155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).