
 CHEMBL1779862

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.8177   -0.3545    1.4645 C   0  0  0  0  0
    2.9353   -0.0315    0.2592 C   0  0  0  0  0
    1.4669   -0.3685    0.5298 C   0  0  0  0  0
    3.1179    1.3519   -0.2155 N   0  0  0  0  0
    4.0558    1.5722   -1.3152 C   0  0  0  0  0
    3.6880    2.8002   -2.1315 C   0  0  0  0  0
    3.5227    3.9794   -1.2217 C   0  0  0  0  0
    3.0588    3.7943    0.0778 C   0  0  0  0  0
    2.7517    2.4350    0.5908 C   0  0  0  0  0
    2.1952    2.3294    1.6788 O   0  0  0  0  0
    2.8634    4.9202    0.8811 C   0  0  0  0  0
    3.1265    6.1856    0.3609 C   0  0  0  0  0
    3.5762    6.2743   -0.9478 C   0  0  0  0  0
    3.7843    5.2045   -1.7476 N   0  0  0  0  0
    3.8216    7.5383   -1.5625 C   0  0  0  0  0
    3.9983    8.6016   -2.0947 C   0  0  0  0  0
    4.1833    9.8681   -2.7401 C   0  0  0  0  0
    4.7257   10.9247   -1.9976 C   0  0  0  0  0
    4.9120   12.1787   -2.5842 C   0  0  0  0  0
    4.5587   12.3856   -3.9163 C   0  0  0  0  0
    4.0192   11.3383   -4.6643 C   0  0  0  0  0
    3.8305   10.0815   -4.0800 C   0  0  0  0  0
    3.1524    8.8302   -5.0628 Cl  0  0  0  0  0
    4.8683   -0.1358    1.2456 H   0  0  0  0  0
    3.7410   -1.4157    1.7244 H   0  0  0  0  0
    3.5350    0.2256    2.3483 H   0  0  0  0  0
    3.2467   -0.6915   -0.5603 H   0  0  0  0  0
    1.0715    0.1558    1.4045 H   0  0  0  0  0
    1.3486   -1.4421    0.7119 H   0  0  0  0  0
    0.8438   -0.1016   -0.3306 H   0  0  0  0  0
    4.0594    0.6985   -1.9755 H   0  0  0  0  0
    5.0561    1.6755   -0.8767 H   0  0  0  0  0
    2.7412    2.6363   -2.6597 H   0  0  0  0  0
    4.4636    2.9978   -2.8794 H   0  0  0  0  0
    2.4967    4.8136    1.8993 H   0  0  0  0  0
    2.9685    7.0745    0.9619 H   0  0  0  0  0
    5.0051   10.7776   -0.9564 H   0  0  0  0  0
    5.3323   12.9942   -2.0002 H   0  0  0  0  0
    4.7026   13.3617   -4.3734 H   0  0  0  0  0
    3.7455   11.5067   -5.7029 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 14  1  0  0  0
  7  8  2  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1779862

>  <PubChem CID>
54582598

>  <Formula>
C19H17ClN2O

>  <Molecular Weight>
324.808000

>  <IUPAC Name>
2-[2-(2-chlorophenyl)ethynyl]-6-propan-2-yl-7,8-dihydro-1,6-naphthyridin-5-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)N1CCC2=C(C1=O)C=CC(=N2)C#CC3=CC=CC=C3Cl

>  <Isomeric SMILES>
CC(C)N1CCC2=C(C1=O)C=CC(=N2)C#CC3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C19H17ClN2O/c1-13(2)22-12-11-18-16(19(22)23)10-9-15(21-18)8-7-14-5-3-4-6-17(14)20/h3-6,9-10,13H,11-12H2,1-2H3

>  <InChI Key>
AVIICAXRUXSBKI-UHFFFAOYSA-N

