
 CHEMBL561590

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.1044    1.4187    2.6300 C   0  0  0  0  0
   -0.6891    0.4710    1.6236 C   0  0  0  0  0
    0.8059    0.6841    1.6732 C   0  0  0  0  0
    1.7079   -0.3826    2.1934 C   0  0  0  0  0
    1.2826   -1.3317    2.8408 O   0  0  0  0  0
    3.1479   -0.1792    1.8964 C   0  0  0  0  0
    4.0526   -1.0821    2.3065 C   0  0  0  0  0
    5.4938   -0.9673    2.0548 C   0  0  0  0  0
    6.1701    0.2536    2.0295 C   0  0  0  0  0
    7.5548    0.2956    1.8034 C   0  0  0  0  0
    8.2584    1.5125    1.7594 C   0  0  0  0  0
    9.6324    1.5240    1.5300 C   0  0  0  0  0
   10.3079    0.3231    1.3463 C   0  0  0  0  0
    9.6054   -0.8851    1.3939 C   0  0  0  0  0
    8.2358   -0.9258    1.6200 C   0  0  0  0  0
    7.6043   -2.1110    1.6611 N   0  0  0  0  0
    6.2666   -2.1097    1.8809 C   0  0  0  0  0
   -0.2547    2.4808    2.4770 H   0  0  0  0  0
   -0.1159    1.1129    3.6711 H   0  0  0  0  0
   -1.2343    0.8886    0.7852 H   0  0  0  0  0
   -1.0898   -0.4700    1.9866 H   0  0  0  0  0
    1.2154    1.2734    0.8570 H   0  0  0  0  0
    3.4200    0.7078    1.3392 H   0  0  0  0  0
    3.7294   -1.9738    2.8429 H   0  0  0  0  0
    5.6308    1.1823    2.1971 H   0  0  0  0  0
    7.7387    2.4569    1.9025 H   0  0  0  0  0
   10.1733    2.4663    1.4953 H   0  0  0  0  0
   11.3798    0.3191    1.1673 H   0  0  0  0  0
   10.1404   -1.8213    1.2518 H   0  0  0  0  0
    5.8198   -3.1008    1.9049 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL561590

>  <PubChem CID>
45269259

>  <Formula>
C15H13NO

>  <Molecular Weight>
223.275000

>  <IUPAC Name>
(E)-1-cyclopropyl-3-quinolin-3-ylprop-2-en-1-one

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC1C(=O)C=CC2=CC3=CC=CC=C3N=C2

>  <Isomeric SMILES>
C1CC1C(=O)/C=C/C2=CC3=CC=CC=C3N=C2

>  <InChI Std. ID>
InChI=1S/C15H13NO/c17-15(12-6-7-12)8-5-11-9-13-3-1-2-4-14(13)16-10-11/h1-5,8-10,12H,6-7H2/b8-5+

>  <InChI Key>
BNUARCYGDSEHNY-VMPITWQZSA-N

