
 CHEMBL252531

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.2455    0.3868   -1.7609 C   0  0  0  0  0
    5.4422    1.2259   -1.8419 N   0  0  0  0  0
    6.6857    0.6118   -1.3408 C   0  0  0  0  0
    6.6287    0.1948    0.1148 C   0  0  0  0  0
    6.2489   -1.1099    0.4687 C   0  0  0  0  0
    6.1882   -1.4944    1.8088 C   0  0  0  0  0
    6.5134   -0.5825    2.8104 C   0  0  0  0  0
    6.8977    0.7140    2.4735 C   0  0  0  0  0
    6.9529    1.1024    1.1336 C   0  0  0  0  0
    5.2168    2.5628   -1.4863 C   0  0  0  0  0
    4.1569    2.8327   -0.6785 N   0  0  0  0  0
    3.8753    4.1133   -0.3290 C   0  0  0  0  0
    4.6173    5.1874   -0.7949 C   0  0  0  0  0
    5.6990    4.9321   -1.6325 C   0  0  0  0  0
    6.0018    3.6116   -1.9894 C   0  0  0  0  0
    7.0664    3.3900   -2.9215 C   0  0  0  0  0
    7.9489    3.2405   -3.6591 N   0  0  0  0  0
    4.2504    6.5765   -0.4381 C   0  0  0  0  0
    4.8959    7.5155   -0.8942 O   0  0  0  0  0
    3.0283    6.7904    0.4269 C   0  0  0  0  0
    2.7825    5.6073    1.3512 C   0  0  0  0  0
    2.6730    4.3154    0.5514 C   0  0  0  0  0
    3.8882    0.2599   -0.7325 H   0  0  0  0  0
    4.4557   -0.6071   -2.1718 H   0  0  0  0  0
    3.4333    0.8087   -2.3650 H   0  0  0  0  0
    7.5567    1.2611   -1.4830 H   0  0  0  0  0
    6.9029   -0.2726   -1.9547 H   0  0  0  0  0
    5.9922   -1.8344   -0.3010 H   0  0  0  0  0
    5.8861   -2.5050    2.0709 H   0  0  0  0  0
    6.4665   -0.8821    3.8540 H   0  0  0  0  0
    7.1530    1.4244    3.2554 H   0  0  0  0  0
    7.2510    2.1189    0.8892 H   0  0  0  0  0
    6.2877    5.7589   -2.0283 H   0  0  0  0  0
    3.1843    7.6916    1.0296 H   0  0  0  0  0
    2.1687    6.9588   -0.2312 H   0  0  0  0  0
    1.8648    5.7682    1.9279 H   0  0  0  0  0
    3.6079    5.5274    2.0706 H   0  0  0  0  0
    1.7775    4.3368   -0.0808 H   0  0  0  0  0
    2.5728    3.4691    1.2407 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 10  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 22  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 16 17  3  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252531

>  <PubChem CID>
24777578

>  <Formula>
C18H17N3O

>  <Molecular Weight>
291.354000

>  <IUPAC Name>
2-[benzyl(methyl)amino]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CC1=CC=CC=C1)C2=NC3=C(C=C2C#N)C(=O)CCC3

>  <Isomeric SMILES>
CN(CC1=CC=CC=C1)C2=NC3=C(C=C2C#N)C(=O)CCC3

>  <InChI Std. ID>
InChI=1S/C18H17N3O/c1-21(12-13-6-3-2-4-7-13)18-14(11-19)10-15-16(20-18)8-5-9-17(15)22/h2-4,6-7,10H,5,8-9,12H2,1H3

>  <InChI Key>
CUWTUWWWGLIZDH-UHFFFAOYSA-N

