
 CHEMBL234532

 56 59  0  0  0  0  0  0  0  0999 V2000
   13.0595   -1.6219   -2.5133 C   0  0  0  0  0
   12.0993   -0.4602   -2.7833 C   0  0  0  0  0
   11.1440   -0.7838   -3.9406 C   0  0  0  0  0
   10.0112   -1.7236   -3.5174 C   0  0  0  0  0
    9.2419   -1.2402   -2.3596 N   0  0  0  0  0
   10.1491   -1.0220   -1.2201 C   0  0  0  0  0
   11.3153   -0.0717   -1.5206 C   0  0  0  0  0
    8.4348   -0.0348   -2.6470 C   0  0  0  0  0
    7.3003   -0.2491   -3.6674 C   0  0  0  0  0
    6.6113    0.9824   -3.9411 O   0  0  0  0  0
    7.2523    1.8328   -4.8116 C   0  0  0  0  0
    7.3375    3.1832   -4.4526 C   0  0  0  0  0
    7.9576    4.0768   -5.3247 C   0  0  0  0  0
    8.4643    3.6315   -6.5541 C   0  0  0  0  0
    8.3589    2.2882   -6.9457 C   0  0  0  0  0
    7.7259    1.4051   -6.0611 C   0  0  0  0  0
    8.8818    1.8546   -8.1983 N   0  0  0  0  0
    9.5325    2.7695   -9.1217 C   0  0  0  0  0
    9.9259    1.8936  -10.2612 C   0  0  0  0  0
   10.5873    2.2375  -11.4307 C   0  0  0  0  0
   10.8475    1.2262  -12.3580 C   0  0  0  0  0
   10.4519   -0.0975  -12.1179 C   0  0  0  0  0
    9.7870   -0.4318  -10.9328 C   0  0  0  0  0
    9.5354    0.5768  -10.0164 C   0  0  0  0  0
    8.8803    0.5439   -8.6964 C   0  0  0  0  0
    8.4556   -0.4804   -8.1947 O   0  0  0  0  0
    9.3238   -2.0682  -10.6875 Cl  0  0  0  0  0
   11.6700    1.6130  -13.8198 Cl  0  0  0  0  0
    6.8473    3.5319   -3.2214 O   0  0  0  0  0
    6.3886    4.8718   -3.0911 C   0  0  0  0  0
   13.7765   -1.3538   -1.7301 H   0  0  0  0  0
   13.6321   -1.8639   -3.4153 H   0  0  0  0  0
   12.5367   -2.5281   -2.1940 H   0  0  0  0  0
   12.7165    0.3978   -3.0797 H   0  0  0  0  0
   11.6967   -1.2319   -4.7749 H   0  0  0  0  0
   10.7204    0.1506   -4.3287 H   0  0  0  0  0
    9.3579   -1.9213   -4.3726 H   0  0  0  0  0
   10.4309   -2.7063   -3.2656 H   0  0  0  0  0
    9.5855   -0.6497   -0.3555 H   0  0  0  0  0
   10.5478   -1.9941   -0.9022 H   0  0  0  0  0
   10.9282    0.9473   -1.6437 H   0  0  0  0  0
   11.9871   -0.0361   -0.6543 H   0  0  0  0  0
    9.0623    0.8054   -2.9629 H   0  0  0  0  0
    7.9557    0.3019   -1.7172 H   0  0  0  0  0
    6.5589   -0.9307   -3.2341 H   0  0  0  0  0
    7.6424   -0.7272   -4.5870 H   0  0  0  0  0
    8.0788    5.1243   -5.0679 H   0  0  0  0  0
    8.9401    4.3747   -7.1878 H   0  0  0  0  0
    7.5635    0.3729   -6.3437 H   0  0  0  0  0
    8.8230    3.5365   -9.4482 H   0  0  0  0  0
   10.4179    3.2075   -8.6498 H   0  0  0  0  0
   10.8964    3.2613  -11.6216 H   0  0  0  0  0
   10.6644   -0.8672  -12.8563 H   0  0  0  0  0
    5.8023    4.9361   -2.1694 H   0  0  0  0  0
    5.7356    5.1584   -3.9228 H   0  0  0  0  0
    7.2313    5.5638   -2.9974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 28  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 29 30  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL234532

>  <PubChem CID>
11775262

>  <Formula>
C23H26Cl2N2O3

>  <Molecular Weight>
449.372000

>  <IUPAC Name>
5,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCN(CC1)CCOC2=C(C=CC(=C2)N3CC4=CC(=CC(=C4C3=O)Cl)Cl)OC

>  <Isomeric SMILES>
CC1CCN(CC1)CCOC2=C(C=CC(=C2)N3CC4=CC(=CC(=C4C3=O)Cl)Cl)OC

>  <InChI Std. ID>
InChI=1S/C23H26Cl2N2O3/c1-15-5-7-26(8-6-15)9-10-30-21-13-18(3-4-20(21)29-2)27-14-16-11-17(24)12-19(25)22(16)23(27)28/h3-4,11-13,15H,5-10,14H2,1-2H3

>  <InChI Key>
AJQRQOPZYZMBLC-UHFFFAOYSA-N

