ISDA: 46QQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MKI

IUPAC Name: 4-[2-[(2~{R},3~{R})-3-[2,4-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,3,4-tetrazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2csc(CC(Cn3cnnn3)c3ccccc3)n2)cc1

InChI: InChI=1S/C19H17N5S/c1-3-7-15(8-4-1)17(12-24-14-20-22-23-24)11-19-21-18(13-25-19)16-9-5-2-6-10-16/h1-10,13-14,17H,11-12H2/t17-/m1/s1

InChI Key: YQVDNSDRLQSJSA-QGZVFWFLSA-N

Physiochemical Descriptor:

Formula: C21 H16 F2 N6 O S

Molecular weight: 438.453

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	4-[2-[(2~{R},3~{R})-3-[2,4-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,3,4-tetrazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H16F2N6OS/c1-13(20-26-19(10-31-20)15-4-2-14(9-24)3-5-15)21(30,11-29-12-25-27-28-29)17-7-6-16(22)8-18(17)23/h2-8,10,12-13,30H,11H2,1H3/t13-,21+/m0/s1
InChIKey	InChI	1.06	HLFFFABQHGTLQU-YEJXKQKISA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](c1scc(n1)c2ccc(cc2)C#N)[C@](O)(Cn3cnnn3)c4ccc(F)cc4F
SMILES	CACTVS	3.385	C[CH](c1scc(n1)c2ccc(cc2)C#N)[C](O)(Cn3cnnn3)c4ccc(F)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H](c1nc(cs1)c2ccc(cc2)C#N)[C@](Cn3cnnn3)(c4ccc(cc4F)F)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1nc(cs1)c2ccc(cc2)C#N)C(Cn3cnnn3)(c4ccc(cc4F)F)O