N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile

C142H151F2N21O18S4 — CID 157135474

IUPACN-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile
SMILESCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1.CCn1c(-c2ccc(N3CCCC3=O)cc2)c(C#N)c2ccc(OC(C)C)cc21.CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCN3CCCC3)cc21.CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCN3CCOCC3)cc21.CCn1c(-c2ccc(N3CCN(C)S3(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.COc1ccc2c(C#N)c(-c3cccc(NS(C)(=O)=O)c3)n(C3CCCC3)c2c1
InChIInChI=1S/C26H30N4O4S.C26H30N4O3S.C24H25N3O2.C23H21F2N3O3.C22H23N3O3S.C21H22N4O3S/c1-2-29-25-18-22(34-16-13-28-11-14-33-15-12-28)8-9-23(25)24(19-27)26(29)20-4-6-21(7-5-20)30-10-3-17-35(30,31)32;1-2-29-25-18-22(33-16-15-28-12-3-4-13-28)10-11-23(25)24(19-27)26(29)20-6-8-21(9-7-20)30-14-5-17-34(30,31)32;1-4-26-22-14-19(29-16(2)3)11-12-20(22)21(15-25)24(26)17-7-9-18(10-8-17)27-13-5-6-23(27)28;1-2-30-23(29)27-16-7-5-15(6-8-16)21-19(12-26)18-10-9-17(31-22(24)25)11-20(18)28(21)13-14-3-4-14;1-28-18-10-11-19-20(14-23)22(25(21(19)13-18)17-8-3-4-9-17)15-6-5-7-16(12-15)24-29(2,26)27;1-4-24-20-13-17(28-3)9-10-18(20)19(14-22)21(24)15-5-7-16(8-6-15)25-12-11-23(2)29(25,26)27/h4-9,18H,2-3,10-17H2,1H3;6-11,18H,2-5,12-17H2,1H3;7-12,14,16H,4-6,13H2,1-3H3;5-11,14,22H,2-4,13H2,1H3,(H,27,29);5-7,10-13,17,24H,3-4,8-9H2,1-2H3;5-10,13H,4,11-12H2,1-3H3
InChIKeyAJOMVGSLKBNXLM-UHFFFAOYSA-N
MW2606.16 g/mol
LogP26.42
Rot. Bonds35

About N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile

N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile (PubChem CID 157135474) has the molecular formula C142H151F2N21O18S4 and a molecular weight of 2606.16 g/mol. Its IUPAC name is N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile.

Molecular Properties

Compound NameN-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile
PubChem CID157135474
Molecular FormulaC142H151F2N21O18S4
Molecular Weight2606.16 g/mol
Exact Mass2604.04
IUPAC NameN-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile
SMILESCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1.CCn1c(-c2ccc(N3CCCC3=O)cc2)c(C#N)c2ccc(OC(C)C)cc21.CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCN3CCCC3)cc21.CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCN3CCOCC3)cc21.CCn1c(-c2ccc(N3CCN(C)S3(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.COc1ccc2c(C#N)c(-c3cccc(NS(C)(=O)=O)c3)n(C3CCCC3)c2c1
InChIInChI=1S/C26H30N4O4S.C26H30N4O3S.C24H25N3O2.C23H21F2N3O3.C22H23N3O3S.C21H22N4O3S/c1-2-29-25-18-22(34-16-13-28-11-14-33-15-12-28)8-9-23(25)24(19-27)26(29)20-4-6-21(7-5-20)30-10-3-17-35(30,31)32;1-2-29-25-18-22(33-16-15-28-12-3-4-13-28)10-11-23(25)24(19-27)26(29)20-6-8-21(9-7-20)30-14-5-17-34(30,31)32;1-4-26-22-14-19(29-16(2)3)11-12-20(22)21(15-25)24(26)17-7-9-18(10-8-17)27-13-5-6-23(27)28;1-2-30-23(29)27-16-7-5-15(6-8-16)21-19(12-26)18-10-9-17(31-22(24)25)11-20(18)28(21)13-14-3-4-14;1-28-18-10-11-19-20(14-23)22(25(21(19)13-18)17-8-3-4-9-17)15-6-5-7-16(12-15)24-29(2,26)27;1-4-24-20-13-17(28-3)9-10-18(20)19(14-22)21(24)15-5-7-16(8-6-15)25-12-11-23(2)29(25,26)27/h4-9,18H,2-3,10-17H2,1H3;6-11,18H,2-5,12-17H2,1H3;7-12,14,16H,4-6,13H2,1-3H3;5-11,14,22H,2-4,13H2,1H3,(H,27,29);5-7,10-13,17,24H,3-4,8-9H2,1-2H3;5-10,13H,4,11-12H2,1-3H3
InChIKeyAJOMVGSLKBNXLM-UHFFFAOYSA-N
XLogP26.42
TPSA463.60 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002606.16
LogP ≤ 526.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Analyze N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile?
The IUPAC name of N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile (CID 157135474) is N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile.
What is the SMILES notation for N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile?
The canonical SMILES for N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile is CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1.CCn1c(-c2ccc(N3CCCC3=O)cc2)c(C#N)c2ccc(OC(C)C)cc21.CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCN3CCCC3)cc21.CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCN3CCOCC3)cc21.CCn1c(-c2ccc(N3CCN(C)S3(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.COc1ccc2c(C#N)c(-c3cccc(NS(C)(=O)=O)c3)n(C3CCCC3)c2c1.
What is the InChIKey of N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile?
The InChIKey is AJOMVGSLKBNXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S.C26H30N4O3S.C24H25N3O2.C23H21F2N3O3.C22H23N3O3S.C21H22N4O3S/c1-2-29-25-18-22(34-16-13-28-11-14-33-15-12-28)8-9-23(25)24(19-27)26(29)20-4-6-21(7-5-20)30-10-3-17-35(30,31)32;1-2-29-25-18-22(33-16-15-28-12-3-4-13-28)10-11-23(25)24(19-27)26(29)20-6-8-21(9-7-20)30-14-5-17-34(30,31)32;1-4-26-22-14-19(29-16(2)3)11-12-20(22)21(15-25)24(26)17-7-9-18(10-8-17)27-13-5-6-23(27)28;1-2-30-23(29)27-16-7-5-15(6-8-16)21-19(12-26)18-10-9-17(31-22(24)25)11-20(18)28(21)13-14-3-4-14;1-28-18-10-11-19-20(14-23)22(25(21(19)13-18)17-8-3-4-9-17)15-6-5-7-16(12-15)24-29(2,26)27;1-4-24-20-13-17(28-3)9-10-18(20)19(14-22)21(24)15-5-7-16(8-6-15)25-12-11-23(2)29(25,26)27/h4-9,18H,2-3,10-17H2,1H3;6-11,18H,2-5,12-17H2,1H3;7-12,14,16H,4-6,13H2,1-3H3;5-11,14,22H,2-4,13H2,1H3,(H,27,29);5-7,10-13,17,24H,3-4,8-9H2,1-2H3;5-10,13H,4,11-12H2,1-3H3.
What are the key properties of N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile?
N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile has a molecular weight of 2606.16 g/mol, XLogP of 26.42, 35 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-morpholin-4-ylethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile;ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;1-ethyl-6-methoxy-2-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]indole-3-carbonitrile;1-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile is sourced from PubChem (CID 157135474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).