
 CHEMBL2003269

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.2316   -0.4237   -0.9501 C   0  0  0  0  0
    2.6216   -0.1331   -0.4785 C   0  0  0  0  0
    3.1227    1.0132    0.0253 C   0  0  0  0  0
    4.5793    1.0653    0.3897 C   0  0  0  0  0
    5.0482    2.0932    0.8779 O   0  0  0  0  0
    5.3377   -0.0688    0.1370 N   0  0  0  0  0
    4.8200   -1.2507   -0.3281 N   0  0  0  0  0
    3.5622   -1.2664   -0.6046 C   0  0  0  0  0
    6.7902   -0.0236    0.3060 C   0  0  0  0  0
    7.4967    0.3835   -0.9763 C   0  0  0  0  0
    7.6941    1.7605   -1.1991 C   0  0  0  0  0
    8.3046    2.2178   -2.3607 C   0  0  0  0  0
    8.7289    1.3068   -3.3219 C   0  0  0  0  0
    8.5456   -0.0713   -3.1398 C   0  0  0  0  0
    8.9797   -0.9685   -4.1302 C   0  0  0  0  0
    8.8052   -2.3426   -3.9824 C   0  0  0  0  0
    8.1889   -2.8367   -2.8421 C   0  0  0  0  0
    7.7508   -1.9566   -1.8488 C   0  0  0  0  0
    7.9186   -0.5560   -1.9619 C   0  0  0  0  0
    2.3805    2.3212    0.2735 C   0  0  0  0  0
    1.7582    2.8364   -0.9647 C   0  0  0  0  0
    1.2626    3.2266   -1.9414 N   0  0  0  0  0
    1.4338    2.2329    1.4734 C   0  0  0  0  0
    1.9426    2.4812    2.7626 C   0  0  0  0  0
    1.1177    2.4042    3.8865 C   0  0  0  0  0
   -0.2244    2.0635    3.7440 C   0  0  0  0  0
   -0.7437    1.8053    2.4783 C   0  0  0  0  0
    0.0760    1.8927    1.3506 C   0  0  0  0  0
    1.2418   -1.1308   -1.7874 H   0  0  0  0  0
    0.7110    0.4613   -1.3166 H   0  0  0  0  0
    0.6424   -0.8676   -0.1419 H   0  0  0  0  0
    3.1306   -2.2108   -0.9771 H   0  0  0  0  0
    7.1408   -0.9942    0.6729 H   0  0  0  0  0
    7.0425    0.6892    1.1013 H   0  0  0  0  0
    7.3601    2.4882   -0.4606 H   0  0  0  0  0
    8.4454    3.2836   -2.5190 H   0  0  0  0  0
    9.2028    1.6846   -4.2254 H   0  0  0  0  0
    9.4597   -0.5988   -5.0339 H   0  0  0  0  0
    9.1460   -3.0222   -4.7586 H   0  0  0  0  0
    8.0417   -3.9065   -2.7205 H   0  0  0  0  0
    7.2597   -2.3902   -0.9814 H   0  0  0  0  0
    3.0899    3.1207    0.5324 H   0  0  0  0  0
    2.9903    2.7479    2.9006 H   0  0  0  0  0
    1.5235    2.6126    4.8734 H   0  0  0  0  0
   -0.8667    2.0033    4.6189 H   0  0  0  0  0
   -1.7929    1.5415    2.3672 H   0  0  0  0  0
   -0.3731    1.6997    0.3791 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 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 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2003269

>  <PubChem CID>
53356638

>  <Formula>
C24H19N3O

>  <Molecular Weight>
365.436000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C(=O)N(N=C1)CC2=CC=CC3=CC=CC=C32)C(C#N)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C(=O)N(N=C1)CC2=CC=CC3=CC=CC=C32)C(C#N)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H19N3O/c1-17-15-26-27(16-20-12-7-11-18-10-5-6-13-21(18)20)24(28)23(17)22(14-25)19-8-3-2-4-9-19/h2-13,15,22H,16H2,1H3

>  <InChI Key>
AKTKLRCQGSCAIO-UHFFFAOYSA-N

