2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine

C128H165F7N8O19S2 — CID 159207803

IUPAC2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
SMILESCC(C)Cc1ccc2c(c1)C(=O)N(C)CC2.CC(C)Cc1ccc2c(c1)C(=O)NCC2.CC(C)Cc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC2.CC(C)Cc1ccc2c(c1)N(C)C(=O)CO2.CC(C)Cc1ccc2c(c1)NC(=O)C(C)(C)O2.CC(C)Cc1ccc2c(c1)NC(=O)C(C)O2.CC(C)Cc1ccc2c(c1)NC(=O)CO2.CC(C)Cc1ccc2c(c1)NS(=O)(=O)CO2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18F3NO2S.C14H19NO2.C14H19NO.2C13H17NO2.C13H17NO.C12H12F4O2.C12H15NO2.C12H16O2.C11H15NO3S/c1-10(2)7-11-3-4-12-5-6-18(9-13(12)8-11)21(19,20)14(15,16)17;1-9(2)7-10-5-6-12-11(8-10)15-13(16)14(3,4)17-12;1-10(2)8-11-4-5-12-6-7-15(3)14(16)13(12)9-11;1-9(2)6-10-4-5-12-11(7-10)14(3)13(15)8-16-12;1-8(2)6-10-4-5-12-11(7-10)14-13(15)9(3)16-12;1-9(2)7-10-3-4-11-5-6-14-13(15)12(11)8-10;1-7(2)5-8-3-4-9-10(6-8)18-12(15,16)11(13,14)17-9;1-8(2)5-9-3-4-11-10(6-9)13-12(14)7-15-11;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-8(2)5-9-3-4-11-10(6-9)12-16(13,14)7-15-11/h3-4,8,10H,5-7,9H2,1-2H3;5-6,8-9H,7H2,1-4H3,(H,15,16);4-5,9-10H,6-8H2,1-3H3;4-5,7,9H,6,8H2,1-3H3;4-5,7-9H,6H2,1-3H3,(H,14,15);3-4,8-9H,5-7H2,1-2H3,(H,14,15);3-4,6-7H,5H2,1-2H3;3-4,6,8H,5,7H2,1-2H3,(H,13,14);3-4,8-9H,5-7H2,1-2H3;3-4,6,8,12H,5,7H2,1-2H3
InChIKeyKQCHRHXVAVHUPE-UHFFFAOYSA-N
MW2316.88 g/mol
LogP26.31
Rot. Bonds21

About 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine

2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (PubChem CID 159207803) has the molecular formula C128H165F7N8O19S2 and a molecular weight of 2316.88 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
PubChem CID159207803
Molecular FormulaC128H165F7N8O19S2
Molecular Weight2316.88 g/mol
Exact Mass2315.15
IUPAC Name2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
SMILESCC(C)Cc1ccc2c(c1)C(=O)N(C)CC2.CC(C)Cc1ccc2c(c1)C(=O)NCC2.CC(C)Cc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC2.CC(C)Cc1ccc2c(c1)N(C)C(=O)CO2.CC(C)Cc1ccc2c(c1)NC(=O)C(C)(C)O2.CC(C)Cc1ccc2c(c1)NC(=O)C(C)O2.CC(C)Cc1ccc2c(c1)NC(=O)CO2.CC(C)Cc1ccc2c(c1)NS(=O)(=O)CO2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18F3NO2S.C14H19NO2.C14H19NO.2C13H17NO2.C13H17NO.C12H12F4O2.C12H15NO2.C12H16O2.C11H15NO3S/c1-10(2)7-11-3-4-12-5-6-18(9-13(12)8-11)21(19,20)14(15,16)17;1-9(2)7-10-5-6-12-11(8-10)15-13(16)14(3,4)17-12;1-10(2)8-11-4-5-12-6-7-15(3)14(16)13(12)9-11;1-9(2)6-10-4-5-12-11(7-10)14(3)13(15)8-16-12;1-8(2)6-10-4-5-12-11(7-10)14-13(15)9(3)16-12;1-9(2)7-10-3-4-11-5-6-14-13(15)12(11)8-10;1-7(2)5-8-3-4-9-10(6-8)18-12(15,16)11(13,14)17-9;1-8(2)5-9-3-4-11-10(6-9)13-12(14)7-15-11;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-8(2)5-9-3-4-11-10(6-9)12-16(13,14)7-15-11/h3-4,8,10H,5-7,9H2,1-2H3;5-6,8-9H,7H2,1-4H3,(H,15,16);4-5,9-10H,6-8H2,1-3H3;4-5,7,9H,6,8H2,1-3H3;4-5,7-9H,6H2,1-3H3,(H,14,15);3-4,8-9H,5-7H2,1-2H3,(H,14,15);3-4,6-7H,5H2,1-2H3;3-4,6,8H,5,7H2,1-2H3,(H,13,14);3-4,8-9H,5-7H2,1-2H3;3-4,6,8,12H,5,7H2,1-2H3
InChIKeyKQCHRHXVAVHUPE-UHFFFAOYSA-N
XLogP26.31
TPSA323.64 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002316.88
LogP ≤ 526.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?
The IUPAC name of 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (CID 159207803) is 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine.
What is the SMILES notation for 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?
The canonical SMILES for 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine is CC(C)Cc1ccc2c(c1)C(=O)N(C)CC2.CC(C)Cc1ccc2c(c1)C(=O)NCC2.CC(C)Cc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC2.CC(C)Cc1ccc2c(c1)N(C)C(=O)CO2.CC(C)Cc1ccc2c(c1)NC(=O)C(C)(C)O2.CC(C)Cc1ccc2c(c1)NC(=O)C(C)O2.CC(C)Cc1ccc2c(c1)NC(=O)CO2.CC(C)Cc1ccc2c(c1)NS(=O)(=O)CO2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?
The InChIKey is KQCHRHXVAVHUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S.C14H19NO2.C14H19NO.2C13H17NO2.C13H17NO.C12H12F4O2.C12H15NO2.C12H16O2.C11H15NO3S/c1-10(2)7-11-3-4-12-5-6-18(9-13(12)8-11)21(19,20)14(15,16)17;1-9(2)7-10-5-6-12-11(8-10)15-13(16)14(3,4)17-12;1-10(2)8-11-4-5-12-6-7-15(3)14(16)13(12)9-11;1-9(2)6-10-4-5-12-11(7-10)14(3)13(15)8-16-12;1-8(2)6-10-4-5-12-11(7-10)14-13(15)9(3)16-12;1-9(2)7-10-3-4-11-5-6-14-13(15)12(11)8-10;1-7(2)5-8-3-4-9-10(6-8)18-12(15,16)11(13,14)17-9;1-8(2)5-9-3-4-11-10(6-9)13-12(14)7-15-11;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-8(2)5-9-3-4-11-10(6-9)12-16(13,14)7-15-11/h3-4,8,10H,5-7,9H2,1-2H3;5-6,8-9H,7H2,1-4H3,(H,15,16);4-5,9-10H,6-8H2,1-3H3;4-5,7,9H,6,8H2,1-3H3;4-5,7-9H,6H2,1-3H3,(H,14,15);3-4,8-9H,5-7H2,1-2H3,(H,14,15);3-4,6-7H,5H2,1-2H3;3-4,6,8H,5,7H2,1-2H3,(H,13,14);3-4,8-9H,5-7H2,1-2H3;3-4,6,8,12H,5,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?
2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine has a molecular weight of 2316.88 g/mol, XLogP of 26.31, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine is sourced from PubChem (CID 159207803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).