
 CHEMBL2001338

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.0644   -1.8517   -4.7144 C   0  0  0  0  0
    3.0870   -0.5901   -4.1253 C   0  0  0  0  0
    2.9785   -0.4596   -2.7387 C   0  0  0  0  0
    2.8741   -1.5941   -1.9216 C   0  0  0  0  0
    2.8378   -2.8576   -2.5311 C   0  0  0  0  0
    2.9328   -2.9852   -3.9179 C   0  0  0  0  0
    2.7446   -1.4944   -0.4159 C   0  0  0  0  0
    3.6975   -0.4950    0.2853 C   0  0  0  0  0
    3.5307   -0.5736    1.7515 C   0  0  0  0  0
    3.3849   -0.5875    2.9049 N   0  0  0  0  0
    5.1659   -0.6189   -0.0820 C   0  0  0  0  0
    5.9347    0.3726   -0.5492 C   0  0  0  0  0
    7.3168    0.0609   -0.9462 C   0  0  0  0  0
    7.8502   -1.1137   -0.9384 N   0  0  0  0  0
    7.0566   -2.1426   -0.4775 N   0  0  0  0  0
    5.7903   -1.9653    0.0647 C   0  0  0  0  0
    5.1646   -2.8548    0.6376 O   0  0  0  0  0
    7.6481   -3.4806   -0.5026 C   0  0  0  0  0
    7.1675   -4.3098   -1.6823 C   0  0  0  0  0
    5.9996   -5.0780   -1.5031 C   0  0  0  0  0
    5.4939   -5.8702   -2.5262 C   0  0  0  0  0
    6.1540   -5.9198   -3.7477 C   0  0  0  0  0
    7.3184   -5.1709   -3.9673 C   0  0  0  0  0
    7.9718   -5.2536   -5.2076 C   0  0  0  0  0
    9.1280   -4.5198   -5.4606 C   0  0  0  0  0
    9.6374   -3.6821   -4.4782 C   0  0  0  0  0
    8.9986   -3.5885   -3.2384 C   0  0  0  0  0
    7.8356   -4.3368   -2.9400 C   0  0  0  0  0
    5.4326    2.0020   -0.7562 Cl  0  0  0  0  0
    3.1434   -1.9518   -5.7937 H   0  0  0  0  0
    3.1826    0.2952   -4.7488 H   0  0  0  0  0
    2.9717    0.5415   -2.3167 H   0  0  0  0  0
    2.7367   -3.7588   -1.9293 H   0  0  0  0  0
    2.9063   -3.9712   -4.3751 H   0  0  0  0  0
    2.8544   -2.4935    0.0253 H   0  0  0  0  0
    1.7055   -1.2084   -0.1988 H   0  0  0  0  0
    3.3394    0.5030    0.0025 H   0  0  0  0  0
    7.9275    0.9118   -1.2905 H   0  0  0  0  0
    7.3914   -3.9962    0.4318 H   0  0  0  0  0
    8.7407   -3.3974   -0.4902 H   0  0  0  0  0
    5.4730   -5.0604   -0.5497 H   0  0  0  0  0
    4.5902   -6.4517   -2.3678 H   0  0  0  0  0
    5.7498   -6.5539   -4.5336 H   0  0  0  0  0
    7.5835   -5.9008   -5.9913 H   0  0  0  0  0
    9.6249   -4.6008   -6.4236 H   0  0  0  0  0
   10.5339   -3.0987   -4.6714 H   0  0  0  0  0
    9.4271   -2.9098   -2.5054 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  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  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2001338

>  <PubChem CID>
53338910

>  <Formula>
C24H18ClN3O

>  <Molecular Weight>
399.878000

>  <IUPAC Name>
2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-3-phenylpropanenitrile

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C#N)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC(C#N)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Cl

>  <InChI Std. ID>
InChI=1S/C24H18ClN3O/c25-22-15-27-28(16-19-11-6-10-18-9-4-5-12-21(18)19)24(29)23(22)20(14-26)13-17-7-2-1-3-8-17/h1-12,15,20H,13,16H2

>  <InChI Key>
DGFKXFMATOILKO-UHFFFAOYSA-N

