
 CHEMBL35093

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.8203   -0.3740    2.6153 C   0  0  0  0  0
    3.0213   -0.2351    1.7214 C   0  0  0  0  0
    4.2327    0.3341    2.1495 C   0  0  0  0  0
    5.3082    0.4293    1.2430 C   0  0  0  0  0
    5.2238   -0.0527   -0.0709 C   0  0  0  0  0
    4.0203   -0.6486   -0.4615 C   0  0  0  0  0
    2.9356   -0.7373    0.4154 C   0  0  0  0  0
    6.2766    0.0243   -1.0000 N   0  0  0  0  0
    6.9474   -1.2830   -1.1951 C   0  0  0  0  0
    8.0453   -1.1967   -2.2897 C   0  0  0  0  0
    9.0241   -0.0849   -2.1352 N   0  0  0  0  0
    8.2370    1.1658   -2.0071 C   0  0  0  0  0
    7.2051    1.1612   -0.8575 C   0  0  0  0  0
    9.9159   -0.3486   -0.9880 C   0  0  0  0  0
   11.0215    0.7073   -0.8105 C   0  0  0  0  0
   11.9737    0.4208    0.3570 C   0  0  0  0  0
   11.3115    0.2698    1.6964 C   0  0  0  0  0
   10.4633    1.1270    2.3779 C   0  0  0  0  0
    9.9737    0.7187    3.6246 C   0  0  0  0  0
   10.3386   -0.5241    4.1764 C   0  0  0  0  0
   11.2017   -1.3800    3.4912 C   0  0  0  0  0
   11.6676   -0.9568    2.2619 C   0  0  0  0  0
   12.5658   -1.6452    1.3288 C   0  0  0  0  0
   13.1058   -2.7169    1.5101 O   0  0  0  0  0
   12.6785   -0.8363    0.2185 N   0  0  0  0  0
    4.4146    0.8645    3.5453 C   0  0  0  0  0
    1.8729    0.2754    3.4932 H   0  0  0  0  0
    1.7268   -1.4099    2.9561 H   0  0  0  0  0
    0.9106   -0.0942    2.0725 H   0  0  0  0  0
    6.2344    0.8702    1.5979 H   0  0  0  0  0
    3.9131   -1.0277   -1.4747 H   0  0  0  0  0
    2.0142   -1.1976    0.0651 H   0  0  0  0  0
    6.2221   -2.0440   -1.5090 H   0  0  0  0  0
    7.3909   -1.6219   -0.2502 H   0  0  0  0  0
    8.5750   -2.1554   -2.3519 H   0  0  0  0  0
    7.5529   -1.0716   -3.2635 H   0  0  0  0  0
    8.8972    2.0333   -1.9087 H   0  0  0  0  0
    7.7044    1.3259   -2.9548 H   0  0  0  0  0
    7.7406    1.1260    0.0976 H   0  0  0  0  0
    6.6425    2.1022   -0.8934 H   0  0  0  0  0
   10.4036   -1.3166   -1.1593 H   0  0  0  0  0
    9.3458   -0.4488   -0.0593 H   0  0  0  0  0
   10.5764    1.6940   -0.6418 H   0  0  0  0  0
   11.6040    0.7714   -1.7385 H   0  0  0  0  0
   12.7350    1.2077    0.4172 H   0  0  0  0  0
   10.1779    2.0893    1.9649 H   0  0  0  0  0
    9.3019    1.3707    4.1800 H   0  0  0  0  0
    9.9448   -0.8189    5.1470 H   0  0  0  0  0
   11.4963   -2.3411    3.8990 H   0  0  0  0  0
   13.3366   -1.0605   -0.5173 H   0  0  0  0  0
    5.4532    1.1579    3.7333 H   0  0  0  0  0
    4.1591    0.0971    4.2829 H   0  0  0  0  0
    3.7865    1.7476    3.6987 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 25  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL35093

>  <PubChem CID>
9928335

>  <Formula>
C22H27N3O

>  <Molecular Weight>
349.478000

>  <IUPAC Name>
(3R)-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=C(C=C1)N2CCN(CC2)CCC3C4=CC=CC=C4C(=O)N3)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)N2CCN(CC2)CC[C@@H]3C4=CC=CC=C4C(=O)N3)C

>  <InChI Std. ID>
InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m1/s1

>  <InChI Key>
WQEPZBNLBWDIRZ-OAQYLSRUSA-N

