4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide

C115H122Cl4N24O16S4 — CID 161484587

IUPAC4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CC1.CNC(=O)c1ccc(-c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2C#N)cc1.CNC(=O)c1ccc(-c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(N)(=O)=O)n3)cc2C)cc1.COc1cc(-c2ccc(C(=O)NC3CC3)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C30H30ClN7O4S.C30H31ClN6O4S.C28H29ClN6O4S.C27H32ClN5O4S/c1-18(2)42-26-15-22(19-10-12-20(13-11-19)29(39)33-3)21(16-32)14-25(26)36-30-34-17-23(31)28(37-30)35-24-8-6-7-9-27(24)43(40,41)38(4)5;1-18-15-25(26(41-4)16-22(18)19-9-11-20(12-10-19)29(38)33-21-13-14-21)35-30-32-17-23(31)28(36-30)34-24-7-5-6-8-27(24)42(39,40)37(2)3;1-16(2)39-24-14-20(18-9-11-19(12-10-18)27(36)31-4)17(3)13-23(24)34-28-32-15-21(29)26(35-28)33-22-7-5-6-8-25(22)40(30,37)38;1-15(2)37-23-13-18(17-10-11-17)19(26(34)29-5)12-22(23)32-27-30-14-20(28)25(33-27)31-21-8-6-7-9-24(21)38(35,36)16(3)4/h6-15,17-18H,1-5H3,(H,33,39)(H2,34,35,36,37);5-12,15-17,21H,13-14H2,1-4H3,(H,33,38)(H2,32,34,35,36);5-16H,1-4H3,(H,31,36)(H2,30,37,38)(H2,32,33,34,35);6-9,12-17H,10-11H2,1-5H3,(H,29,34)(H2,30,31,32,33)
InChIKeyWEUQZAQYBVDZLU-UHFFFAOYSA-N
MW2366.47 g/mol
LogP22.51
Rot. Bonds39

About 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide

4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide (PubChem CID 161484587) has the molecular formula C115H122Cl4N24O16S4 and a molecular weight of 2366.47 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide
PubChem CID161484587
Molecular FormulaC115H122Cl4N24O16S4
Molecular Weight2366.47 g/mol
Exact Mass2362.71
IUPAC Name4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CC1.CNC(=O)c1ccc(-c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2C#N)cc1.CNC(=O)c1ccc(-c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(N)(=O)=O)n3)cc2C)cc1.COc1cc(-c2ccc(C(=O)NC3CC3)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C30H30ClN7O4S.C30H31ClN6O4S.C28H29ClN6O4S.C27H32ClN5O4S/c1-18(2)42-26-15-22(19-10-12-20(13-11-19)29(39)33-3)21(16-32)14-25(26)36-30-34-17-23(31)28(37-30)35-24-8-6-7-9-27(24)43(40,41)38(4)5;1-18-15-25(26(41-4)16-22(18)19-9-11-20(12-10-19)29(38)33-21-13-14-21)35-30-32-17-23(31)28(36-30)34-24-7-5-6-8-27(24)42(39,40)37(2)3;1-16(2)39-24-14-20(18-9-11-19(12-10-18)27(36)31-4)17(3)13-23(24)34-28-32-15-21(29)26(35-28)33-22-7-5-6-8-25(22)40(30,37)38;1-15(2)37-23-13-18(17-10-11-17)19(26(34)29-5)12-22(23)32-27-30-14-20(28)25(33-27)31-21-8-6-7-9-24(21)38(35,36)16(3)4/h6-15,17-18H,1-5H3,(H,33,39)(H2,34,35,36,37);5-12,15-17,21H,13-14H2,1-4H3,(H,33,38)(H2,32,34,35,36);5-16H,1-4H3,(H,31,36)(H2,30,37,38)(H2,32,33,34,35);6-9,12-17H,10-11H2,1-5H3,(H,29,34)(H2,30,31,32,33)
InChIKeyWEUQZAQYBVDZLU-UHFFFAOYSA-N
XLogP22.51
TPSA545.53 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds39
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002366.47
LogP ≤ 522.51
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Analyze 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide with MolForge

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Related Compounds

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol)
CID 161065506
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide
CID 59764514
11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide
CID 166735104
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219
4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
CID 171094266
2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 59764481
5-chloro-2-N-[4-[(2S,6S)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 138678723
5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58374574
2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]ethyl methanesulfonate
CID 171490861

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide (CID 161484587) is 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide is CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CC1.CNC(=O)c1ccc(-c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2C#N)cc1.CNC(=O)c1ccc(-c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(N)(=O)=O)n3)cc2C)cc1.COc1cc(-c2ccc(C(=O)NC3CC3)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.
What is the InChIKey of 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide?
The InChIKey is WEUQZAQYBVDZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O4S.C30H31ClN6O4S.C28H29ClN6O4S.C27H32ClN5O4S/c1-18(2)42-26-15-22(19-10-12-20(13-11-19)29(39)33-3)21(16-32)14-25(26)36-30-34-17-23(31)28(37-30)35-24-8-6-7-9-27(24)43(40,41)38(4)5;1-18-15-25(26(41-4)16-22(18)19-9-11-20(12-10-19)29(38)33-21-13-14-21)35-30-32-17-23(31)28(36-30)34-24-7-5-6-8-27(24)42(39,40)37(2)3;1-16(2)39-24-14-20(18-9-11-19(12-10-18)27(36)31-4)17(3)13-23(24)34-28-32-15-21(29)26(35-28)33-22-7-5-6-8-25(22)40(30,37)38;1-15(2)37-23-13-18(17-10-11-17)19(26(34)29-5)12-22(23)32-27-30-14-20(28)25(33-27)31-21-8-6-7-9-24(21)38(35,36)16(3)4/h6-15,17-18H,1-5H3,(H,33,39)(H2,34,35,36,37);5-12,15-17,21H,13-14H2,1-4H3,(H,33,38)(H2,32,34,35,36);5-16H,1-4H3,(H,31,36)(H2,30,37,38)(H2,32,33,34,35);6-9,12-17H,10-11H2,1-5H3,(H,29,34)(H2,30,31,32,33).
What are the key properties of 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide has a molecular weight of 2366.47 g/mol, XLogP of 22.51, 39 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide is sourced from PubChem (CID 161484587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).