
 SMR000006848

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.7406    0.1465    0.5004 C   0  0  0  0  0
    2.1963    0.5033    0.3562 C   0  0  0  0  0
    3.1840   -0.4760    0.0815 C   0  0  0  0  0
    4.5390   -0.1192   -0.0505 C   0  0  0  0  0
    4.8961    1.2266    0.1633 C   0  0  0  0  0
    3.9235    2.1918    0.4552 C   0  0  0  0  0
    2.5839    1.8325    0.5461 C   0  0  0  0  0
    6.2463    1.5779    0.0855 C   0  0  0  0  0
    7.2032    0.6081   -0.2136 C   0  0  0  0  0
    6.7870   -0.7021   -0.4485 C   0  0  0  0  0
    5.4792   -1.0397   -0.3668 N   0  0  0  0  0
    7.7204   -1.6868   -0.8313 N   0  0  0  0  0
    7.1524   -3.0259   -1.0482 C   0  0  0  0  0
    8.2693   -4.0170   -1.4031 C   0  0  0  0  0
    9.0253   -3.6101   -2.5730 N   0  0  0  0  0
    9.9890   -4.4299   -3.1036 C   0  0  0  0  0
   10.2376   -5.5547   -2.6890 O   0  0  0  0  0
   10.7548   -3.8267   -4.2287 C   0  0  0  0  0
   12.2403   -3.5909   -4.0844 C   0  0  0  0  0
   11.7435   -4.6577   -5.0154 C   0  0  0  0  0
    8.5838    0.9791   -0.2664 C   0  0  0  0  0
    9.7019    1.2862   -0.2758 N   0  0  0  0  0
    2.7754   -1.9193   -0.1024 C   0  0  0  0  0
    0.1055    1.0379    0.4544 H   0  0  0  0  0
    0.5696   -0.3437    1.4640 H   0  0  0  0  0
    0.4168   -0.5151   -0.3090 H   0  0  0  0  0
    4.2000    3.2322    0.6122 H   0  0  0  0  0
    1.8437    2.5980    0.7714 H   0  0  0  0  0
    6.5558    2.6066    0.2610 H   0  0  0  0  0
    8.4932   -1.7102   -0.1674 H   0  0  0  0  0
    6.4318   -2.9926   -1.8751 H   0  0  0  0  0
    6.6416   -3.3832   -0.1461 H   0  0  0  0  0
    7.8482   -5.0111   -1.5897 H   0  0  0  0  0
    8.9788   -4.1049   -0.5719 H   0  0  0  0  0
    8.9999   -2.6307   -2.8325 H   0  0  0  0  0
   10.2035   -3.0887   -4.8042 H   0  0  0  0  0
   12.7270   -3.9106   -3.1692 H   0  0  0  0  0
   12.6588   -2.6917   -4.5208 H   0  0  0  0  0
   11.8179   -4.4833   -6.0821 H   0  0  0  0  0
   11.8940   -5.6928   -4.7259 H   0  0  0  0  0
    2.0834   -2.2258    0.6894 H   0  0  0  0  0
    3.6240   -2.6078   -0.0453 H   0  0  0  0  0
    2.2936   -2.0503   -1.0762 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  8  1  0  0  0
  5  6  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 29  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  3  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
SMR000006848

>  <PubChem CID>
648434

>  <Formula>
C18H20N4O

>  <Molecular Weight>
308.385000

>  <IUPAC Name>
N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclopropanecarboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C2=C(C=C1)C=C(C(=N2)NCCNC(=O)C3CC3)C#N)C

>  <Isomeric SMILES>
CC1=C(C2=C(C=C1)C=C(C(=N2)NCCNC(=O)C3CC3)C#N)C

>  <InChI Std. ID>
InChI=1S/C18H20N4O/c1-11-3-4-14-9-15(10-19)17(22-16(14)12(11)2)20-7-8-21-18(23)13-5-6-13/h3-4,9,13H,5-8H2,1-2H3,(H,20,22)(H,21,23)

>  <InChI Key>
ADYKIWQYRJDHRU-UHFFFAOYSA-N

