
 CHEMBL2373733

 44 48  0  0  0  0  0  0  0  0999 V2000
    5.2961   -0.9611   -2.4067 C   0  0  0  0  0
    3.9248   -0.3000   -2.6032 C   0  0  0  0  0
    4.3022    1.1062   -2.1894 C   0  0  0  0  0
    5.2109    1.0000   -1.2056 C   0  0  0  0  0
    5.4314   -0.4776   -0.9555 C   0  0  0  0  0
    4.1384   -1.0121   -0.3000 C   0  0  0  0  0
    3.1087   -0.9103   -1.4470 C   0  0  0  0  0
    2.7059   -2.3324   -1.7132 C   0  0  0  0  0
    2.0246   -2.6678   -2.6716 O   0  0  0  0  0
    3.2424   -3.1320   -0.7307 N   0  0  0  0  0
    4.1890   -2.4779    0.0287 C   0  0  0  0  0
    5.0342   -2.9693    0.7641 O   0  0  0  0  0
    3.0998   -4.5404   -0.7038 C   0  0  0  0  0
    2.7717   -5.2282    0.4773 C   0  0  0  0  0
    2.6356   -6.6235    0.4756 C   0  0  0  0  0
    2.8362   -7.3537   -0.6964 C   0  0  0  0  0
    3.1620   -6.6712   -1.8721 C   0  0  0  0  0
    3.2772   -5.2781   -1.8813 C   0  0  0  0  0
    2.7199   -8.7511   -0.7793 N   0  0  0  0  0
    2.4054   -9.6463    0.2261 C   0  0  0  0  0
    2.1510   -9.3856    1.3954 O   0  0  0  0  0
    2.4040  -11.0713   -0.2449 C   0  0  0  0  0
    2.2049  -12.1036    0.6633 C   0  0  0  0  0
    2.2309  -13.4098    0.1856 C   0  0  0  0  0
    2.4459  -13.6361   -1.1708 C   0  0  0  0  0
    2.6313  -12.5433   -2.0048 C   0  0  0  0  0
    2.6221  -11.2609   -1.5797 N   0  0  0  0  0
    2.3698   -4.3939    1.9425 Cl  0  0  0  0  0
    6.0701   -0.5606   -3.0752 H   0  0  0  0  0
    5.2837   -2.0506   -2.5115 H   0  0  0  0  0
    3.5117   -0.3987   -3.6080 H   0  0  0  0  0
    3.8834    2.0181   -2.5887 H   0  0  0  0  0
    5.6688    1.8096   -0.6563 H   0  0  0  0  0
    6.3766   -0.7373   -0.4775 H   0  0  0  0  0
    3.8356   -0.4456    0.5876 H   0  0  0  0  0
    2.2295   -0.3197   -1.1673 H   0  0  0  0  0
    2.3534   -7.1156    1.4008 H   0  0  0  0  0
    3.3276   -7.2134   -2.8008 H   0  0  0  0  0
    3.5357   -4.7843   -2.8157 H   0  0  0  0  0
    2.8848   -9.1932   -1.6821 H   0  0  0  0  0
    2.0408  -11.8960    1.7159 H   0  0  0  0  0
    2.0858  -14.2443    0.8668 H   0  0  0  0  0
    2.4690  -14.6451   -1.5696 H   0  0  0  0  0
    2.7983  -12.6799   -3.0701 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2373733

>  <PubChem CID>
90661779

>  <Formula>
C21H16ClN3O3

>  <Molecular Weight>
393.827000

>  <IUPAC Name>


>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2C=CC1C3C2C(=O)N(C3=O)C4=C(C=C(C=C4)NC(=O)C5=CC=CC=N5)Cl

>  <Isomeric SMILES>
C1[C@@H]2C=C[C@H]1[C@@H]3[C@@H]2C(=O)N(C3=O)C4=C(C=C(C=C4)NC(=O)C5=CC=CC=N5)Cl

>  <InChI Std. ID>
InChI=1S/C21H16ClN3O3/c22-14-10-13(24-19(26)15-3-1-2-8-23-15)6-7-16(14)25-20(27)17-11-4-5-12(9-11)18(17)21(25)28/h1-8,10-12,17-18H,9H2,(H,24,26)/t11-,12+,17-,18-/m1/s1

>  <InChI Key>
LJUABYFUJVRUSJ-FVEFGIFQSA-N

