ISDA: 9V36

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EQT

IUPAC Name: (2~{R})-2-[3,5-dicyano-1-[2-[2-(dimethylamino)ethyl-methyl-amino]-2-oxidanylidene-ethyl]-4-ethyl-pyrrolo[2,3-b]pyridin-6-yl]sulfanyl-2-phenyl-ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CSc2ccc3cc[nH]c3n2)cc1

InChI: InChI=1S/C14H12N2S/c1-2-4-11(5-3-1)10-17-13-7-6-12-8-9-15-14(12)16-13/h1-9H,10H2,(H,15,16)

InChI Key: QJAAYAPDVHHWJC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H29 N7 O2 S

Molecular weight: 503.619

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 14

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-2-[3,5-dicyano-1-[2-[2-(dimethylamino)ethyl-methyl-amino]-2-oxidanylidene-ethyl]-4-ethyl-pyrrolo[2,3-b]pyridin-6-yl]sulfanyl-2-phenyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H29N7O2S/c1-5-19-20(14-28)26(36-23(24(29)35)17-9-7-6-8-10-17)30-25-22(19)18(13-27)15-33(25)16-21(34)32(4)12-11-31(2)3/h6-10,15,23H,5,11-12,16H2,1-4H3,(H2,29,35)/t23-/m1/s1
InChIKey	InChI	1.06	AMASMFBGMPXKIB-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc3n(CC(=O)N(C)CCN(C)C)cc(C#N)c13
SMILES	CACTVS	3.385	CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc3n(CC(=O)N(C)CCN(C)C)cc(C#N)c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c(nc2c1c(cn2CC(=O)N(C)CCN(C)C)C#N)S[C@H](c3ccccc3)C(=O)N)C#N
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc2c1c(cn2CC(=O)N(C)CCN(C)C)C#N)SC(c3ccccc3)C(=O)N)C#N

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