A1BV7

Summary

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4M)-2-amino-4-[(4aS,13R)-8-chloro-10-fluoro-12-oxo-3-propanoyl-2,3,4,4a,5,6-hexahydro-1H,12H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
OpenEye OEToolkits	3.1.0.0	4-[(13~{a}~{S})-10-chloranyl-8-fluoranyl-6-oxidanylidene-2-propanoyl-1,3,4,12,13,13~{a}-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-azanyl-7-fluoranyl-1-benzothiophene-3-carbonitrile

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCC(=O)N1CC2CCOc3c(cc(F)c(c4ccc(F)c5sc(N)c(C#N)c45)c3Cl)C(=O)N2CC1
InChI	InChI	1.06	InChI=1S/C25H21ClF2N4O3S/c1-2-18(33)31-6-7-32-12(11-31)5-8-35-22-14(25(32)34)9-17(28)20(21(22)26)13-3-4-16(27)23-19(13)15(10-29)24(30)36-23/h3-4,9,12H,2,5-8,11,30H2,1H3/t12-/m0/s1
InChIKey	InChI	1.06	VAELFXDDNADKOM-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(c(F)cc3C2=O)c4ccc(F)c5sc(N)c(C#N)c45)C1
SMILES	CACTVS	3.385	CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(c(F)cc3C2=O)c4ccc(F)c5sc(N)c(C#N)c45)C1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN2[C@H](C1)CCOc3c(cc(c(c3Cl)c4ccc(c5c4c(c(s5)N)C#N)F)F)C2=O
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN2C(C1)CCOc3c(cc(c(c3Cl)c4ccc(c5c4c(c(s5)N)C#N)F)F)C2=O