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CBMicro_008014,CBKinase1_001095,CBKinase1_013495,Oprea1_243690,BIM-000

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摘 要:CBMicro_008014,CBKinase1_001095,CBKinase1_013495,Oprea1_243690,BIM-0008126.P001, N-(3-chloropyridin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,,6-b]indol-3-yl)sulfanyl]butanamide,Canonical SMILES: CCC(C(=O)NC1=C(C=CC=N1)Cl)SC2=NC3=C(C4=CC=CC=C4N3C)N=N2,InC
[Synonyms]
CBMicro_008014
CBKinase1_001095
CBKinase1_013495
Oprea1_243690
BIM-0008126.P001

[Structure]
CBMicro_008014,CBKinase1_001095,CBKinase1_013495,Oprea1_243690,BIM-000

[ Properties Computed from Structure]
Molecular Weight412.89588 [g/mol]
Molecular FormulaC19H17ClN6OS
XLogP4.1
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count3
Exact Mass412.087308
MonoIsotopic Mass412.087308
Topological Polar Surface Area85.6
Heavy Atom Count28
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(3-chloropyridin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,
6-b]indol-3-yl)sulfanyl]butanamide
Canonical SMILES: CCC(C(=O)NC1=C(C=CC=N1)Cl)SC2=NC3=C(C4=CC=CC=C4N3C)N=N2
InChI: InChI=1/C19H17ClN6OS/c1-3-14(18(27)22-16-12(20)8-6-10-21-16)28-19-23-17-
15(24-25-19)11-7-4-5-9-13(11)26(17)2/h4-10,14H,3H2,1-2H3,(H,21,22,
27)/f/h22H

 
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