
 CHEMBL3907349

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.3610    3.0746    0.8621 C   0  0  0  0  0
    2.7318    2.5646    0.5284 C   0  0  0  0  0
    3.8160    2.8193    1.3746 C   0  0  0  0  0
    5.1036    2.3353    1.0734 C   0  0  0  0  0
    5.3356    1.6149   -0.1193 C   0  0  0  0  0
    4.2340    1.3961   -0.9730 C   0  0  0  0  0
    2.9542    1.8592   -0.6541 C   0  0  0  0  0
    6.6423    1.0049   -0.4743 C   0  0  0  0  0
    6.6889   -0.3896   -0.6054 C   0  0  0  0  0
    7.8922   -0.9978   -0.9053 C   0  0  0  0  0
    9.0610   -0.3292   -1.0584 N   0  0  0  0  0
    9.0287    1.0062   -0.9546 C   0  0  0  0  0
   10.2272    1.6857   -1.1240 C   0  0  0  0  0
   10.3037    3.0769   -1.0601 C   0  0  0  0  0
    9.1515    3.8153   -0.8417 C   0  0  0  0  0
    7.9330    3.1573   -0.6715 C   0  0  0  0  0
    7.8444    1.7423   -0.6918 C   0  0  0  0  0
    7.9394   -2.4810   -1.0933 C   0  0  0  0  0
    6.9324   -3.1755   -1.1278 O   0  0  0  0  0
    9.1917   -3.0172   -1.2196 N   0  0  0  0  0
    6.1422    2.5833    2.0328 C   0  0  0  0  0
    6.9659    2.8178    2.8205 N   0  0  0  0  0
    1.2432    3.2086    1.9426 H   0  0  0  0  0
    0.5940    2.3623    0.5395 H   0  0  0  0  0
    1.1867    4.0346    0.3669 H   0  0  0  0  0
    3.6559    3.3836    2.2936 H   0  0  0  0  0
    4.3630    0.8352   -1.8985 H   0  0  0  0  0
    2.1294    1.6498   -1.3335 H   0  0  0  0  0
    5.7994   -1.0001   -0.4701 H   0  0  0  0  0
   11.1347    1.1156   -1.3113 H   0  0  0  0  0
   11.2610    3.5757   -1.1872 H   0  0  0  0  0
    9.1978    4.9007   -0.7974 H   0  0  0  0  0
    7.0484    3.7706   -0.5176 H   0  0  0  0  0
   10.0038   -2.4071   -1.1940 H   0  0  0  0  0
    9.2999   -4.0105   -1.3570 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 21 22  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3907349

>  <PubChem CID>
71566520

>  <Formula>
C18H13N3O

>  <Molecular Weight>
287.322000

>  <IUPAC Name>
4-(2-cyano-4-methylphenyl)quinoline-2-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C2=CC(=NC3=CC=CC=C32)C(=O)N)C#N

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C2=CC(=NC3=CC=CC=C32)C(=O)N)C#N

>  <InChI Std. ID>
InChI=1S/C18H13N3O/c1-11-6-7-13(12(8-11)10-19)15-9-17(18(20)22)21-16-5-3-2-4-14(15)16/h2-9H,1H3,(H2,20,22)

>  <InChI Key>
ALVBRASOHCPGLK-UHFFFAOYSA-N

