
 CHEMBL2003244

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.7264    1.5335    3.7376 C   0  0  0  0  0
    0.8739    0.7733    2.9424 C   0  0  0  0  0
    1.2984    0.3279    1.6891 C   0  0  0  0  0
    2.5812    0.6450    1.2046 C   0  0  0  0  0
    3.4270    1.4126    2.0227 C   0  0  0  0  0
    3.0019    1.8509    3.2792 C   0  0  0  0  0
    3.0073    0.1252   -0.1679 C   0  0  0  0  0
    3.8422    1.0722   -0.9414 C   0  0  0  0  0
    4.5374    1.7836   -1.5439 N   0  0  0  0  0
    3.6408   -1.2604   -0.0968 C   0  0  0  0  0
    4.9046   -1.5986    0.2137 C   0  0  0  0  0
    5.2515   -3.0338    0.2104 C   0  0  0  0  0
    4.4722   -3.9998   -0.1399 N   0  0  0  0  0
    3.1979   -3.6562   -0.5222 N   0  0  0  0  0
    2.6897   -2.3676   -0.4527 C   0  0  0  0  0
    1.5105   -2.0990   -0.6802 O   0  0  0  0  0
    2.3637   -4.7543   -1.0220 C   0  0  0  0  0
    2.7294   -5.1390   -2.4467 C   0  0  0  0  0
    3.7980   -6.0432   -2.6130 C   0  0  0  0  0
    4.2341   -6.4161   -3.8783 C   0  0  0  0  0
    3.6144   -5.8855   -5.0039 C   0  0  0  0  0
    2.5512   -4.9799   -4.8817 C   0  0  0  0  0
    1.9516   -4.4548   -6.0387 C   0  0  0  0  0
    0.8936   -3.5532   -5.9547 C   0  0  0  0  0
    0.4191   -3.1687   -4.7098 C   0  0  0  0  0
    1.0056   -3.6823   -3.5498 C   0  0  0  0  0
    2.0868   -4.5935   -3.5961 C   0  0  0  0  0
    6.2042   -0.5538    0.6625 S   0  0  0  0  0
    1.3967    1.8802    4.7135 H   0  0  0  0  0
   -0.1238    0.5264    3.2971 H   0  0  0  0  0
    0.6112   -0.2678    1.0886 H   0  0  0  0  0
    4.4273    1.6928    1.6994 H   0  0  0  0  0
    3.6687    2.4451    3.8998 H   0  0  0  0  0
    2.0902    0.0854   -0.7722 H   0  0  0  0  0
    6.2768   -3.2942    0.5244 H   0  0  0  0  0
    1.3016   -4.5079   -0.9349 H   0  0  0  0  0
    2.5120   -5.6156   -0.3569 H   0  0  0  0  0
    4.3087   -6.4474   -1.7401 H   0  0  0  0  0
    5.0625   -7.1106   -3.9873 H   0  0  0  0  0
    3.9742   -6.1834   -5.9865 H   0  0  0  0  0
    2.3098   -4.7461   -7.0240 H   0  0  0  0  0
    0.4424   -3.1552   -6.8593 H   0  0  0  0  0
   -0.4084   -2.4682   -4.6325 H   0  0  0  0  0
    0.5901   -3.3509   -2.6027 H   0  0  0  0  0
    6.2098    0.2742   -0.3972 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  3  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  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
 28 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2003244

>  <PubChem CID>
53364425

>  <Formula>
C23H17N3OS

>  <Molecular Weight>
383.469000

>  <IUPAC Name>
2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-sulfanylpyridazin-4-yl]-2-phenylacetonitrile

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C23H17N3OS/c24-13-20(17-7-2-1-3-8-17)22-21(28)14-25-26(23(22)27)15-18-11-6-10-16-9-4-5-12-19(16)18/h1-12,14,20,28H,15H2

>  <InChI Key>
DRKXVIHFRGPNDY-UHFFFAOYSA-N

