
 CHEMBL2004790

 47 51  0  0  0  0  0  0  0  0999 V2000
    2.5913   -2.9358    5.3153 C   0  0  0  0  0
    1.4821   -2.0903    4.9449 O   0  0  0  0  0
    1.8746   -1.6804    3.7100 C   0  0  0  0  0
    3.0935   -2.1972    3.3484 C   0  0  0  0  0
    3.6232   -3.0002    4.3089 O   0  0  0  0  0
    3.6775   -1.9017    2.1347 C   0  0  0  0  0
    2.9911   -1.0505    1.2440 C   0  0  0  0  0
    1.7318   -0.5297    1.6329 C   0  0  0  0  0
    1.1689   -0.8438    2.8755 C   0  0  0  0  0
    3.6522   -0.6950   -0.0898 C   0  0  0  0  0
    2.7051   -0.5325   -1.2186 C   0  0  0  0  0
    1.9709   -0.4007   -2.1112 N   0  0  0  0  0
    4.5948    0.4907    0.0362 C   0  0  0  0  0
    4.2897    1.7955    0.0473 C   0  0  0  0  0
    5.3863    2.7708    0.1401 C   0  0  0  0  0
    6.6438    2.4849    0.1712 N   0  0  0  0  0
    6.9723    1.1479    0.1347 N   0  0  0  0  0
    6.0404    0.1195    0.1460 C   0  0  0  0  0
    6.3457   -1.0682    0.2414 O   0  0  0  0  0
    8.4059    0.8413    0.0848 C   0  0  0  0  0
    8.9723    1.0050   -1.3160 C   0  0  0  0  0
    9.3705    2.3014   -1.6996 C   0  0  0  0  0
    9.8596    2.5548   -2.9751 C   0  0  0  0  0
    9.9496    1.5178   -3.8968 C   0  0  0  0  0
    9.5570    0.2156   -3.5572 C   0  0  0  0  0
    9.6485   -0.8084   -4.5152 C   0  0  0  0  0
    9.2665   -2.1131   -4.2129 C   0  0  0  0  0
    8.7955   -2.4113   -2.9435 C   0  0  0  0  0
    8.7019   -1.4037   -1.9796 C   0  0  0  0  0
    9.0665   -0.0645   -2.2542 C   0  0  0  0  0
    2.7118    2.4657   -0.0272 Cl  0  0  0  0  0
    3.0307   -2.5516    6.2430 H   0  0  0  0  0
    2.2144   -3.9488    5.4977 H   0  0  0  0  0
    4.6463   -2.3282    1.8868 H   0  0  0  0  0
    1.1661    0.1252    0.9715 H   0  0  0  0  0
    0.2055   -0.4439    3.1723 H   0  0  0  0  0
    4.2172   -1.5878   -0.3909 H   0  0  0  0  0
    5.0933    3.8336    0.1725 H   0  0  0  0  0
    8.6016   -0.1595    0.4808 H   0  0  0  0  0
    8.9188    1.5258    0.7737 H   0  0  0  0  0
    9.2824    3.1280   -0.9960 H   0  0  0  0  0
   10.1605    3.5608   -3.2545 H   0  0  0  0  0
   10.3279    1.7368   -4.8931 H   0  0  0  0  0
   10.0191   -0.5939   -5.5155 H   0  0  0  0  0
    9.3395   -2.8923   -4.9663 H   0  0  0  0  0
    8.4982   -3.4266   -2.6943 H   0  0  0  0  0
    8.3358   -1.6973   -1.0006 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  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  9  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  3  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
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 29 30  2  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2004790

>  <PubChem CID>
53346533

>  <Formula>
C24H16ClN3O3

>  <Molecular Weight>
429.860000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1OC2=C(O1)C=C(C=C2)C(C#N)C3=C(C=NN(C3=O)CC4=CC=CC5=CC=CC=C54)Cl

>  <Isomeric SMILES>
C1OC2=C(O1)C=C(C=C2)C(C#N)C3=C(C=NN(C3=O)CC4=CC=CC5=CC=CC=C54)Cl

>  <InChI Std. ID>
InChI=1S/C24H16ClN3O3/c25-20-12-27-28(13-17-6-3-5-15-4-1-2-7-18(15)17)24(29)23(20)19(11-26)16-8-9-21-22(10-16)31-14-30-21/h1-10,12,19H,13-14H2

>  <InChI Key>
FDBCGCLFQZBTLF-UHFFFAOYSA-N

