5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile

C109H120FN21O9S3 — CID 159147010

IUPAC5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile
SMILESC/N=C1\NC(=O)C[C@@H](c2cccc(-c3cccc(C#N)c3)c2)N1.CN1C(=O)C(C/C=C/c2ccc(F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C(c2ccc3c(c2)OCO3)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@H](N3CC[C@@H](O)C3)C2)N=C1N.COc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)c2)c1
InChIInChI=1S/C26H23FN4OS.C23H19N5O3S.C23H40N4O2.C19H22N4O2S.C18H16N4O/c1-26(23-14-20(16-33-23)19-7-3-6-18(13-19)15-28)22(24(32)31(2)25(29)30-26)8-4-5-17-9-11-21(27)12-10-17;1-23(19-7-16(11-32-19)15-5-13(8-24)9-26-10-15)20(21(29)28(2)22(25)27-23)14-3-4-17-18(6-14)31-12-30-17;1-26-21(29)23(25-22(26)24,12-10-17-6-3-2-4-7-17)15-18-8-5-9-19(14-18)27-13-11-20(28)16-27;1-19(16(11-4-5-11)17(24)23(2)18(20)22-19)15-7-13(10-26-15)12-6-14(25-3)9-21-8-12;1-20-18-21-16(10-17(23)22-18)15-7-3-6-14(9-15)13-5-2-4-12(8-13)11-19/h3-7,9-14,16,22H,8H2,1-2H3,(H2,29,30);3-7,9-11,20H,12H2,1-2H3,(H2,25,27);17-20,28H,2-16H2,1H3,(H2,24,25);6-11,16H,4-5H2,1-3H3,(H2,20,22);2-9,16H,10H2,1H3,(H2,20,21,22,23)/b5-4+;;;;/t22?,26-;20?,23-;18-,19-,20+,23+;16-,19-;16-/m01010/s1
InChIKeyKIURAGAIAZSOCO-XGFDOQMNSA-N
MW1983.50 g/mol
LogP16.44
Rot. Bonds20

About 5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile

5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile (PubChem CID 159147010) has the molecular formula C109H120FN21O9S3 and a molecular weight of 1983.50 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile
PubChem CID159147010
Molecular FormulaC109H120FN21O9S3
Molecular Weight1983.50 g/mol
Exact Mass1981.87
IUPAC Name5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile
SMILESC/N=C1\NC(=O)C[C@@H](c2cccc(-c3cccc(C#N)c3)c2)N1.CN1C(=O)C(C/C=C/c2ccc(F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C(c2ccc3c(c2)OCO3)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@H](N3CC[C@@H](O)C3)C2)N=C1N.COc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)c2)c1
InChIInChI=1S/C26H23FN4OS.C23H19N5O3S.C23H40N4O2.C19H22N4O2S.C18H16N4O/c1-26(23-14-20(16-33-23)19-7-3-6-18(13-19)15-28)22(24(32)31(2)25(29)30-26)8-4-5-17-9-11-21(27)12-10-17;1-23(19-7-16(11-32-19)15-5-13(8-24)9-26-10-15)20(21(29)28(2)22(25)27-23)14-3-4-17-18(6-14)31-12-30-17;1-26-21(29)23(25-22(26)24,12-10-17-6-3-2-4-7-17)15-18-8-5-9-19(14-18)27-13-11-20(28)16-27;1-19(16(11-4-5-11)17(24)23(2)18(20)22-19)15-7-13(10-26-15)12-6-14(25-3)9-21-8-12;1-20-18-21-16(10-17(23)22-18)15-7-3-6-14(9-15)13-5-2-4-12(8-13)11-19/h3-7,9-14,16,22H,8H2,1-2H3,(H2,29,30);3-7,9-11,20H,12H2,1-2H3,(H2,25,27);17-20,28H,2-16H2,1H3,(H2,24,25);6-11,16H,4-5H2,1-3H3,(H2,20,22);2-9,16H,10H2,1H3,(H2,20,21,22,23)/b5-4+;;;;/t22?,26-;20?,23-;18-,19-,20+,23+;16-,19-;16-/m01010/s1
InChIKeyKIURAGAIAZSOCO-XGFDOQMNSA-N
XLogP16.44
TPSA436.56 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001983.50
LogP ≤ 516.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile?
The IUPAC name of 5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile (CID 159147010) is 5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile?
The canonical SMILES for 5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile is C/N=C1\NC(=O)C[C@@H](c2cccc(-c3cccc(C#N)c3)c2)N1.CN1C(=O)C(C/C=C/c2ccc(F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C(c2ccc3c(c2)OCO3)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@H](N3CC[C@@H](O)C3)C2)N=C1N.COc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)c2)c1.
What is the InChIKey of 5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile?
The InChIKey is KIURAGAIAZSOCO-XGFDOQMNSA-N. The full InChI is InChI=1S/C26H23FN4OS.C23H19N5O3S.C23H40N4O2.C19H22N4O2S.C18H16N4O/c1-26(23-14-20(16-33-23)19-7-3-6-18(13-19)15-28)22(24(32)31(2)25(29)30-26)8-4-5-17-9-11-21(27)12-10-17;1-23(19-7-16(11-32-19)15-5-13(8-24)9-26-10-15)20(21(29)28(2)22(25)27-23)14-3-4-17-18(6-14)31-12-30-17;1-26-21(29)23(25-22(26)24,12-10-17-6-3-2-4-7-17)15-18-8-5-9-19(14-18)27-13-11-20(28)16-27;1-19(16(11-4-5-11)17(24)23(2)18(20)22-19)15-7-13(10-26-15)12-6-14(25-3)9-21-8-12;1-20-18-21-16(10-17(23)22-18)15-7-3-6-14(9-15)13-5-2-4-12(8-13)11-19/h3-7,9-14,16,22H,8H2,1-2H3,(H2,29,30);3-7,9-11,20H,12H2,1-2H3,(H2,25,27);17-20,28H,2-16H2,1H3,(H2,24,25);6-11,16H,4-5H2,1-3H3,(H2,20,22);2-9,16H,10H2,1H3,(H2,20,21,22,23)/b5-4+;;;;/t22?,26-;20?,23-;18-,19-,20+,23+;16-,19-;16-/m01010/s1.
What are the key properties of 5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile?
5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile has a molecular weight of 1983.50 g/mol, XLogP of 16.44, 20 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[(4S)-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 159147010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).