
 CHEMBL458220

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.6894    2.1821   -1.4471 C   0  0  0  0  0
    3.7641    0.9221   -0.6169 C   0  0  0  0  0
    4.3123    0.9891    0.6920 C   0  0  0  0  0
    4.4835   -0.1964    1.4301 C   0  0  0  0  0
    4.1576   -1.4324    0.8817 C   0  0  0  0  0
    3.6267   -1.5037   -0.4032 C   0  0  0  0  0
    3.4017   -0.3383   -1.1477 C   0  0  0  0  0
    2.7442   -0.4133   -2.3935 N   0  0  0  0  0
    2.7559   -1.4779   -3.2706 C   0  0  0  0  0
    3.4543   -2.4819   -3.2159 O   0  0  0  0  0
    1.8476   -1.2907   -4.4247 C   0  0  0  0  0
    0.4950   -1.0256   -4.2073 C   0  0  0  0  0
   -0.3632   -0.8665   -5.2992 C   0  0  0  0  0
    0.1065   -0.9499   -6.6245 C   0  0  0  0  0
    1.4813   -1.2019   -6.8097 C   0  0  0  0  0
    2.3448   -1.3879   -5.7227 C   0  0  0  0  0
   -0.8211   -0.8099   -7.7727 C   0  0  0  0  0
   -1.9113    0.0794   -7.7338 C   0  0  0  0  0
   -2.8137    0.1783   -8.7983 C   0  0  0  0  0
   -2.6372   -0.6011   -9.9362 C   0  0  0  0  0
   -1.5601   -1.4777  -10.0095 C   0  0  0  0  0
   -0.6666   -1.5829   -8.9380 C   0  0  0  0  0
    4.7391    2.2953    1.3420 C   0  0  0  0  0
    3.6651    2.9369    2.0994 N   0  0  0  0  0
    3.5313    2.6803    3.4591 C   0  0  0  0  0
    4.2867    1.9334    4.0805 O   0  0  0  0  0
    2.4104    3.3831    4.1486 C   0  0  0  0  0
    1.5902    4.2309    3.5034 C   0  0  0  0  0
    1.8981    4.3705    2.0602 C   0  0  0  0  0
    2.8461    3.7919    1.4000 N   0  0  0  0  0
    0.5053    4.9877    3.9647 N   0  0  0  0  0
    0.6925    5.9474    5.0804 C   0  0  0  0  0
   -0.4634    6.9703    5.1269 C   0  0  0  0  0
   -1.7944    6.3381    5.2222 N   0  0  0  0  0
   -1.9554    5.4059    4.0891 C   0  0  0  0  0
   -0.8338    4.3487    3.9899 C   0  0  0  0  0
    2.2049    3.0173    5.8330 Cl  0  0  0  0  0
    4.6975    2.5898   -1.5866 H   0  0  0  0  0
    3.0528    2.9274   -0.9704 H   0  0  0  0  0
    3.2915    2.0332   -2.4533 H   0  0  0  0  0
    4.8907   -0.1611    2.4404 H   0  0  0  0  0
    4.3073   -2.3416    1.4584 H   0  0  0  0  0
    3.3521   -2.4802   -0.7922 H   0  0  0  0  0
    2.2936    0.4283   -2.7229 H   0  0  0  0  0
    0.0948   -0.9773   -3.1975 H   0  0  0  0  0
   -1.4205   -0.7052   -5.0996 H   0  0  0  0  0
    1.9003   -1.2598   -7.8125 H   0  0  0  0  0
    3.3981   -1.6001   -5.8917 H   0  0  0  0  0
   -2.0740    0.7162   -6.8664 H   0  0  0  0  0
   -3.6546    0.8654   -8.7345 H   0  0  0  0  0
   -3.3385   -0.5273  -10.7633 H   0  0  0  0  0
   -1.4171   -2.0910  -10.8956 H   0  0  0  0  0
    0.1471   -2.3013   -9.0205 H   0  0  0  0  0
    5.1160    3.0069    0.5997 H   0  0  0  0  0
    5.5895    2.1055    2.0089 H   0  0  0  0  0
    1.2328    5.0553    1.5043 H   0  0  0  0  0
    1.6378    6.4885    4.9489 H   0  0  0  0  0
    0.7362    5.4162    6.0368 H   0  0  0  0  0
   -0.3266    7.6294    5.9910 H   0  0  0  0  0
   -0.4327    7.6077    4.2345 H   0  0  0  0  0
   -1.8297    5.7983    6.0880 H   0  0  0  0  0
   -2.9210    4.8979    4.1885 H   0  0  0  0  0
   -1.9991    5.9849    3.1580 H   0  0  0  0  0
   -0.8937    3.6598    4.8410 H   0  0  0  0  0
   -0.9851    3.7628    3.0747 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 30  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 37  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL458220

>  <PubChem CID>
44581974

>  <Formula>
C29H28ClN5O2

>  <Molecular Weight>
514.026000

>  <IUPAC Name>
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

>  <InChI Std. ID>
InChI=1S/C29H28ClN5O2/c1-20-24(19-35-29(37)27(30)26(18-32-35)34-16-14-31-15-17-34)8-5-9-25(20)33-28(36)23-12-10-22(11-13-23)21-6-3-2-4-7-21/h2-13,18,31H,14-17,19H2,1H3,(H,33,36)

>  <InChI Key>
OZAJLQLEAWUZSC-UHFFFAOYSA-N

