
 CHEMBL2002041

 48 51  0  0  0  0  0  0  0  0999 V2000
    5.1305    9.1324    4.9767 C   0  0  0  0  0
    5.7081    7.8509    4.7577 O   0  0  0  0  0
    5.5702    7.3321    3.5006 C   0  0  0  0  0
    5.7947    5.9600    3.4019 C   0  0  0  0  0
    5.6816    5.3072    2.1721 C   0  0  0  0  0
    5.3477    6.0188    1.0068 C   0  0  0  0  0
    5.1417    7.4031    1.1159 C   0  0  0  0  0
    5.2539    8.0536    2.3514 C   0  0  0  0  0
    5.2476    5.2658   -0.3182 C   0  0  0  0  0
    4.2816    5.8387   -1.2848 C   0  0  0  0  0
    3.5298    6.2871   -2.0531 N   0  0  0  0  0
    6.6049    5.0387   -0.9614 C   0  0  0  0  0
    7.3459    5.9118   -1.6566 C   0  0  0  0  0
    8.6017    5.4388   -2.2586 C   0  0  0  0  0
    9.0401    4.2256   -2.2224 N   0  0  0  0  0
    8.2767    3.3168   -1.5234 N   0  0  0  0  0
    7.1413    3.6533   -0.7999 C   0  0  0  0  0
    6.5616    2.8710   -0.0490 O   0  0  0  0  0
    8.7322    1.9234   -1.5682 C   0  0  0  0  0
    8.2297    1.2087   -2.8125 C   0  0  0  0  0
    8.9703    1.3905   -3.9980 C   0  0  0  0  0
    8.5607    0.8174   -5.1957 C   0  0  0  0  0
    7.3949    0.0606   -5.2341 C   0  0  0  0  0
    6.6261   -0.1385   -4.0789 C   0  0  0  0  0
    5.4446   -0.8957   -4.1542 C   0  0  0  0  0
    4.6553   -1.1126   -3.0276 C   0  0  0  0  0
    5.0448   -0.5819   -1.8077 C   0  0  0  0  0
    6.2194    0.1697   -1.7171 C   0  0  0  0  0
    7.0371    0.4269   -2.8429 C   0  0  0  0  0
    6.9621    7.5606   -1.9351 Cl  0  0  0  0  0
    5.2091    9.3554    6.0451 H   0  0  0  0  0
    4.0678    9.1376    4.7114 H   0  0  0  0  0
    5.6771    9.9102    4.4345 H   0  0  0  0  0
    6.0495    5.3902    4.2927 H   0  0  0  0  0
    5.8512    4.2312    2.1381 H   0  0  0  0  0
    4.8873    8.0070    0.2461 H   0  0  0  0  0
    5.0953    9.1268    2.3786 H   0  0  0  0  0
    4.7835    4.2994   -0.0716 H   0  0  0  0  0
    9.1967    6.1927   -2.8013 H   0  0  0  0  0
    8.4408    1.3966   -0.6550 H   0  0  0  0  0
    9.8307    1.9245   -1.5612 H   0  0  0  0  0
    9.8714    2.0022   -3.9883 H   0  0  0  0  0
    9.1427    0.9686   -6.1007 H   0  0  0  0  0
    7.0853   -0.3728   -6.1828 H   0  0  0  0  0
    5.1255   -1.3233   -5.1024 H   0  0  0  0  0
    3.7417   -1.6953   -3.1042 H   0  0  0  0  0
    4.4392   -0.7470   -0.9203 H   0  0  0  0  0
    6.4787    0.5516   -0.7344 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  3  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2002041

>  <PubChem CID>
53257007

>  <Formula>
C24H18ClN3O2

>  <Molecular Weight>
415.877000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(C#N)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(C#N)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Cl

>  <InChI Std. ID>
InChI=1S/C24H18ClN3O2/c1-30-19-11-9-17(10-12-19)21(13-26)23-22(25)14-27-28(24(23)29)15-18-7-4-6-16-5-2-3-8-20(16)18/h2-12,14,21H,15H2,1H3

>  <InChI Key>
BIHRXGOBANXBEE-UHFFFAOYSA-N

