
 CHEMBL37170

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.5125   -0.2587    2.1879 C   0  0  0  0  0
    2.7522   -0.2601    1.3378 C   0  0  0  0  0
    3.0027   -1.2159    0.3429 C   0  0  0  0  0
    4.1847   -1.1200   -0.4248 C   0  0  0  0  0
    5.1422   -0.1054   -0.2414 C   0  0  0  0  0
    4.8390    0.8514    0.7365 C   0  0  0  0  0
    3.6733    0.7782    1.5106 C   0  0  0  0  0
    6.2942   -0.0430   -1.0482 N   0  0  0  0  0
    7.0166   -1.3233   -1.2422 C   0  0  0  0  0
    8.1403   -1.1942   -2.3042 C   0  0  0  0  0
    9.0920   -0.0727   -2.1062 N   0  0  0  0  0
    8.2798    1.1603   -1.9796 C   0  0  0  0  0
    7.1865    1.1257   -0.8870 C   0  0  0  0  0
    9.9663   -0.3285   -0.9490 C   0  0  0  0  0
   11.0591    0.7341   -0.7647 C   0  0  0  0  0
   12.0287    0.3719    0.3654 C   0  0  0  0  0
   13.0323    1.4619    0.6250 C   0  0  0  0  0
   13.9840    2.0182   -0.2128 C   0  0  0  0  0
   14.7918    3.0454    0.2919 C   0  0  0  0  0
   14.6458    3.5014    1.6158 C   0  0  0  0  0
   13.6926    2.9327    2.4602 C   0  0  0  0  0
   12.9088    1.9224    1.9376 C   0  0  0  0  0
   11.8533    1.1485    2.5915 C   0  0  0  0  0
   11.4999    1.2480    3.7490 O   0  0  0  0  0
   11.3597    0.2754    1.6502 N   0  0  0  0  0
    2.0514   -2.3494    0.0731 C   0  0  0  0  0
    0.9896   -1.2184    2.1727 H   0  0  0  0  0
    0.8221    0.5156    1.8378 H   0  0  0  0  0
    1.7711   -0.0571    3.2333 H   0  0  0  0  0
    4.3296   -1.8505   -1.2161 H   0  0  0  0  0
    5.5047    1.6840    0.9392 H   0  0  0  0  0
    3.4912    1.5502    2.2558 H   0  0  0  0  0
    6.3508   -2.1170   -1.5949 H   0  0  0  0  0
    7.4408   -1.6529   -0.2857 H   0  0  0  0  0
    8.6891   -2.1418   -2.3708 H   0  0  0  0  0
    7.6699   -1.0611   -3.2881 H   0  0  0  0  0
    8.9197    2.0361   -1.8307 H   0  0  0  0  0
    7.7909    1.3354   -2.9480 H   0  0  0  0  0
    7.6558    1.1110    0.1047 H   0  0  0  0  0
    6.6115    2.0551   -0.9814 H   0  0  0  0  0
   10.4696   -1.2917   -1.1054 H   0  0  0  0  0
    9.3853   -0.4252   -0.0260 H   0  0  0  0  0
   10.6043    1.7077   -0.5456 H   0  0  0  0  0
   11.6176    0.8475   -1.7028 H   0  0  0  0  0
   12.5372   -0.5803    0.1793 H   0  0  0  0  0
   14.1063    1.6763   -1.2358 H   0  0  0  0  0
   15.5452    3.5008   -0.3481 H   0  0  0  0  0
   15.2839    4.3021    1.9833 H   0  0  0  0  0
   13.5647    3.2661    3.4846 H   0  0  0  0  0
   10.6987   -0.4397    1.9239 H   0  0  0  0  0
    2.3600   -2.9386   -0.7968 H   0  0  0  0  0
    1.0472   -1.9662   -0.1344 H   0  0  0  0  0
    2.0169   -3.0243    0.9345 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>
CHEMBL37170

>  <PubChem CID>
9798466

>  <Formula>
C22H27N3O

>  <Molecular Weight>
349.478000

>  <IUPAC Name>
(3S)-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-/m0/s1

>  <InChI Key>
WQEPZBNLBWDIRZ-NRFANRHFSA-N

