
 CHEMBL3221847

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.5320   -0.5976   -1.0460 C   0  0  0  0  0
    2.0275   -0.3907   -1.2245 C   0  0  0  0  0
    2.5866    0.5629   -0.1686 C   0  0  0  0  0
    4.0270    0.7680   -0.3210 N   0  0  0  0  0
    4.4821    1.8201   -1.0885 C   0  0  0  0  0
    5.7832    2.0760   -1.2548 C   0  0  0  0  0
    6.7983    1.2362   -0.5985 C   0  0  0  0  0
    6.3561    0.1239    0.1409 C   0  0  0  0  0
    4.8977   -0.1411    0.2899 C   0  0  0  0  0
    4.5196   -1.1168    0.9358 O   0  0  0  0  0
    7.2684   -0.7293    0.7697 C   0  0  0  0  0
    8.6297   -0.4681    0.6824 C   0  0  0  0  0
    9.0805    0.6453   -0.0298 C   0  0  0  0  0
    8.1879    1.5134   -0.6923 C   0  0  0  0  0
    8.6339    2.6667   -1.3829 N   0  0  0  0  0
    9.9127    2.6229   -2.1084 C   0  0  0  0  0
    9.8026    1.8363   -3.3973 C   0  0  0  0  0
    9.3573    2.4685   -4.5697 C   0  0  0  0  0
    9.2514    1.7675   -5.7745 C   0  0  0  0  0
    9.6015    0.4188   -5.8144 C   0  0  0  0  0
   10.0399   -0.2243   -4.6547 C   0  0  0  0  0
   10.1388    0.4781   -3.4532 C   0  0  0  0  0
    8.8226    2.5144   -6.8369 O   0  0  0  0  0
    8.3469    1.7896   -7.9650 C   0  0  0  0  0
    8.6455    4.0186   -0.2667 Cl  0  0  0  0  0
    0.1498   -1.2841   -1.8081 H   0  0  0  0  0
   -0.0091    0.3493   -1.1395 H   0  0  0  0  0
    0.3095   -1.0245   -0.0627 H   0  0  0  0  0
    2.2215    0.0064   -2.2280 H   0  0  0  0  0
    2.5361   -1.3598   -1.1643 H   0  0  0  0  0
    2.3933    0.1584    0.8320 H   0  0  0  0  0
    2.0789    1.5345   -0.2184 H   0  0  0  0  0
    3.7331    2.4467   -1.5625 H   0  0  0  0  0
    6.1100    2.9062   -1.8686 H   0  0  0  0  0
    6.9161   -1.5861    1.3401 H   0  0  0  0  0
    9.3406   -1.1184    1.1865 H   0  0  0  0  0
   10.1491    0.8375   -0.0279 H   0  0  0  0  0
   10.7426    2.2497   -1.4968 H   0  0  0  0  0
   10.2122    3.6433   -2.3883 H   0  0  0  0  0
    9.0846    3.5220   -4.5502 H   0  0  0  0  0
    9.5541   -0.1567   -6.7325 H   0  0  0  0  0
   10.3079   -1.2777   -4.6891 H   0  0  0  0  0
   10.4825   -0.0456   -2.5646 H   0  0  0  0  0
    9.1613    1.2585   -8.4679 H   0  0  0  0  0
    7.9351    2.5122   -8.6756 H   0  0  0  0  0
    7.5421    1.1029   -7.6815 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 11  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 37  1  0  0  0
 14 15  1  0  0  0
 15 25  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221847

>  <PubChem CID>
90668105

>  <Formula>
C20H21ClN2O2

>  <Molecular Weight>
356.850000

>  <IUPAC Name>
5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C=CC2=C(C1=O)C=CC=C2N(CC3=CC(=CC=C3)OC)Cl

>  <Isomeric SMILES>
CCCN1C=CC2=C(C1=O)C=CC=C2N(CC3=CC(=CC=C3)OC)Cl

>  <InChI Std. ID>
InChI=1S/C20H21ClN2O2/c1-3-11-22-12-10-17-18(20(22)24)8-5-9-19(17)23(21)14-15-6-4-7-16(13-15)25-2/h4-10,12-13H,3,11,14H2,1-2H3

>  <InChI Key>
ASOMIBIVSUWZCJ-UHFFFAOYSA-N

