
 CHEMBL541993

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.8198   -1.4194   -0.3392 C   0  0  0  0  0
    2.3109   -1.0852   -0.2287 C   0  0  0  0  0
    3.0672   -1.5081   -1.4652 C   0  0  0  0  0
    3.3434   -0.5219   -2.4267 C   0  0  0  0  0
    3.9845   -0.8690   -3.6215 C   0  0  0  0  0
    4.3548   -2.1899   -3.8677 C   0  0  0  0  0
    4.0913   -3.1711   -2.9149 C   0  0  0  0  0
    3.4511   -2.8335   -1.7195 C   0  0  0  0  0
    3.1601   -4.1049   -0.5853 Cl  0  0  0  0  0
    2.9905    0.8033   -2.1680 N   0  0  0  0  0
    2.5424    1.2769   -0.9735 C   0  0  0  0  0
    2.2739    2.5353   -0.8937 N   0  0  0  0  0
    1.8302    3.1054    0.3856 C   0  0  0  0  0
    0.3737    2.7829    0.6983 C   0  0  0  0  0
    0.2810    1.5107    1.1767 F   0  0  0  0  0
   -0.0673    3.5897    1.6985 F   0  0  0  0  0
    2.4472    0.3465    0.0222 N   0  0  0  0  0
    0.2914   -1.1280    0.5743 H   0  0  0  0  0
    0.6516   -2.4883   -0.4942 H   0  0  0  0  0
    0.3509   -0.8860   -1.1734 H   0  0  0  0  0
    2.7321   -1.5944    0.6464 H   0  0  0  0  0
    4.2054   -0.1090   -4.3677 H   0  0  0  0  0
    4.8529   -2.4525   -4.7976 H   0  0  0  0  0
    4.3852   -4.1992   -3.1108 H   0  0  0  0  0
    3.1446    1.4996   -2.8826 H   0  0  0  0  0
    1.9407    4.1937    0.3186 H   0  0  0  0  0
    2.4818    2.7872    1.2082 H   0  0  0  0  0
   -0.2875    2.8897   -0.1664 H   0  0  0  0  0
    1.9531    0.6406    0.8568 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 17 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541993

>  <PubChem CID>
136152964

>  <Formula>
C11H12ClF2N3

>  <Molecular Weight>
259.685000

>  <IUPAC Name>
(4S)-5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1C2=C(C=CC=C2Cl)NC(=NCC(F)F)N1

>  <Isomeric SMILES>
C[C@H]1C2=C(C=CC=C2Cl)NC(=NCC(F)F)N1

>  <InChI Std. ID>
InChI=1S/C11H12ClF2N3/c1-6-10-7(12)3-2-4-8(10)17-11(16-6)15-5-9(13)14/h2-4,6,9H,5H2,1H3,(H2,15,16,17)/t6-/m0/s1

>  <InChI Key>
JDPGHZDOBUGUDU-LURJTMIESA-N

