
 CHEMBL361761

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.8961   -0.7911   -1.7080 C   0  0  0  0  0
    0.8850    0.5998   -2.3730 C   0  0  0  0  0
    1.4399    1.5122   -1.3840 N   0  0  0  0  0
    1.7097    2.8437   -1.5950 C   0  0  0  0  0
    1.6046    3.4757   -2.7208 N   0  0  0  0  0
    2.1590    3.5803   -0.3764 C   0  0  0  0  0
    2.5005    4.9357   -0.4277 C   0  0  0  0  0
    2.9162    5.5842    0.7348 C   0  0  0  0  0
    2.9889    4.8811    1.9381 C   0  0  0  0  0
    2.6447    3.5264    1.9844 C   0  0  0  0  0
    2.2248    2.8562    0.8325 C   0  0  0  0  0
    1.8830    1.4856    0.9463 N   0  0  0  0  0
    1.5170    0.9007   -0.1501 C   0  0  0  0  0
    1.1102   -0.5269   -0.2457 C   0  0  0  0  0
    0.9529   -1.3230    0.8183 C   0  0  0  0  0
    0.5064   -2.7159    0.7158 C   0  0  0  0  0
   -0.8459   -2.9858    0.9751 C   0  0  0  0  0
   -1.3413   -4.2885    0.8841 C   0  0  0  0  0
   -0.4915   -5.3355    0.5343 C   0  0  0  0  0
    0.8559   -5.0815    0.2766 C   0  0  0  0  0
    1.3558   -3.7783    0.3666 C   0  0  0  0  0
    3.0371   -3.5373    0.0409 Cl  0  0  0  0  0
   -0.0367   -1.3256   -1.9118 H   0  0  0  0  0
    1.7306   -1.3804   -2.1045 H   0  0  0  0  0
   -0.1416    0.8944   -2.6200 H   0  0  0  0  0
    1.4767    0.5883   -3.2947 H   0  0  0  0  0
    1.2928    2.8469   -3.4602 H   0  0  0  0  0
    2.4433    5.4801   -1.3666 H   0  0  0  0  0
    3.1837    6.6374    0.7018 H   0  0  0  0  0
    3.3139    5.3864    2.8442 H   0  0  0  0  0
    2.7028    2.9842    2.9246 H   0  0  0  0  0
    1.1412   -0.9537    1.8241 H   0  0  0  0  0
   -1.5231   -2.1799    1.2514 H   0  0  0  0  0
   -2.3911   -4.4850    1.0893 H   0  0  0  0  0
   -0.8765   -6.3501    0.4661 H   0  0  0  0  0
    1.5140   -5.9045    0.0093 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3 13  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  5 27  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL361761

>  <PubChem CID>
44391247

>  <Formula>
C18H14ClN3

>  <Molecular Weight>
307.781000

>  <IUPAC Name>
(3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-imine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN2C(=N)C3=CC=CC=C3N=C2C1=CC4=CC=CC=C4Cl

>  <Isomeric SMILES>
C\1CN2C(=N)C3=CC=CC=C3N=C2/C1=C/C4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C18H14ClN3/c19-15-7-3-1-5-12(15)11-13-9-10-22-17(20)14-6-2-4-8-16(14)21-18(13)22/h1-8,11,20H,9-10H2/b13-11+,20-17?

>  <InChI Key>
ATYIDQJDFITBDK-NOYHUVOJSA-N

