
 CHEMBL1988417

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.1122   -0.7703    4.4766 C   0  0  0  0  0
    0.0927   -0.3068    3.6575 C   0  0  0  0  0
   -0.3257   -1.0695    2.5637 C   0  0  0  0  0
    0.2674   -2.3153    2.2517 C   0  0  0  0  0
    1.3007   -2.7769    3.1097 C   0  0  0  0  0
    1.7085   -1.9996    4.2060 C   0  0  0  0  0
    1.9185   -4.0117    2.8664 C   0  0  0  0  0
    1.5394   -4.7990    1.7854 C   0  0  0  0  0
    0.5402   -4.3554    0.9279 C   0  0  0  0  0
   -0.1053   -3.1204    1.1378 C   0  0  0  0  0
   -1.1927   -2.7207    0.1571 C   0  0  0  0  0
   -2.5154   -3.2055    0.5578 N   0  0  0  0  0
   -2.9067   -4.4893    0.2046 C   0  0  0  0  0
   -2.2284   -5.2310   -0.5049 O   0  0  0  0  0
   -4.2321   -4.9715    0.6975 C   0  0  0  0  0
   -5.0005   -4.0999    1.3649 C   0  0  0  0  0
   -4.4639   -2.7559    1.6315 C   0  0  0  0  0
   -3.3032   -2.3256    1.2637 N   0  0  0  0  0
   -6.5820   -4.4165    1.9498 Cl  0  0  0  0  0
   -4.5341   -6.4265    0.3820 C   0  0  0  0  0
   -4.8875   -7.1612    1.6213 C   0  0  0  0  0
   -5.1671   -7.7352    2.5920 N   0  0  0  0  0
   -5.5079   -6.6029   -0.7923 C   0  0  0  0  0
   -5.1132   -6.1699   -2.0760 C   0  0  0  0  0
   -5.9290   -6.3690   -3.1932 C   0  0  0  0  0
   -7.1566   -7.0190   -3.0413 C   0  0  0  0  0
   -7.5764   -7.4497   -1.7782 C   0  0  0  0  0
   -6.7578   -7.2361   -0.6621 C   0  0  0  0  0
   -7.9992   -7.2673   -4.2179 N   0  0  0  0  0
   -9.0553   -7.8933   -4.0484 O   0  0  0  0  0
   -7.6044   -6.8377   -5.3107 O   0  0  0  0  0
    1.4418   -0.1804    5.3273 H   0  0  0  0  0
   -0.3828    0.6480    3.8656 H   0  0  0  0  0
   -1.1363   -0.6703    1.9597 H   0  0  0  0  0
    2.5028   -2.3492    4.8623 H   0  0  0  0  0
    2.7058   -4.3733    3.5244 H   0  0  0  0  0
    2.0233   -5.7562    1.6103 H   0  0  0  0  0
    0.2613   -4.9852    0.0844 H   0  0  0  0  0
   -0.9529   -3.1262   -0.8344 H   0  0  0  0  0
   -1.2319   -1.6353    0.0152 H   0  0  0  0  0
   -5.1168   -2.0742    2.2025 H   0  0  0  0  0
   -3.6192   -6.9387    0.0529 H   0  0  0  0  0
   -4.1451   -5.6922   -2.2279 H   0  0  0  0  0
   -5.5840   -6.0299   -4.1682 H   0  0  0  0  0
   -8.5274   -7.9632   -1.6450 H   0  0  0  0  0
   -7.1151   -7.5982    0.3021 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  3  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
M  CHG  2  29   1  31  -1
M  END

>  <Chemical Name>
CHEMBL1988417

>  <PubChem CID>
53384695

>  <Formula>
C23H15ClN4O3

>  <Molecular Weight>
430.848000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)C(C#N)C4=CC=C(C=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)C(C#N)C4=CC=C(C=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C23H15ClN4O3/c24-21-13-26-27(14-17-6-3-5-15-4-1-2-7-19(15)17)23(29)22(21)20(12-25)16-8-10-18(11-9-16)28(30)31/h1-11,13,20H,14H2

>  <InChI Key>
CCPGTILODDNVML-UHFFFAOYSA-N

