
 Aripiprazole

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.8621    0.4416    5.6383 C   0  0  0  0  0
    3.7052    1.6261    6.0796 C   0  0  0  0  0
    3.7922    2.6925    5.0119 C   0  0  0  0  0
    3.9185    3.8853    5.2856 O   0  0  0  0  0
    3.8483    2.2581    3.7148 N   0  0  0  0  0
    3.6792    0.9259    3.3247 C   0  0  0  0  0
    3.2482   -0.0170    4.2605 C   0  0  0  0  0
    3.0805   -1.3452    3.8607 C   0  0  0  0  0
    3.3465   -1.7244    2.5398 C   0  0  0  0  0
    3.7535   -0.7745    1.6007 C   0  0  0  0  0
    3.9189    0.5548    2.0020 C   0  0  0  0  0
    4.0203   -1.0019    0.2782 O   0  0  0  0  0
    3.8670   -2.3245   -0.2396 C   0  0  0  0  0
    5.1622   -3.1114   -0.0600 C   0  0  0  0  0
    4.9993   -4.5820   -0.4472 C   0  0  0  0  0
    6.3228   -5.3326   -0.2495 C   0  0  0  0  0
    6.2633   -6.7576   -0.6126 N   0  0  0  0  0
    7.6180   -7.3679   -0.5248 C   0  0  0  0  0
    8.1741   -7.5299    0.9140 C   0  0  0  0  0
    7.2100   -8.2614    1.7724 N   0  0  0  0  0
    5.8397   -7.7114    1.7198 C   0  0  0  0  0
    5.3671   -7.5629    0.2537 C   0  0  0  0  0
    7.7450   -8.5727    3.0427 C   0  0  0  0  0
    8.6562   -9.6492    3.2163 C   0  0  0  0  0
    9.2170   -9.9133    4.4788 C   0  0  0  0  0
    8.8716   -9.1308    5.5821 C   0  0  0  0  0
    7.9657   -8.0874    5.4349 C   0  0  0  0  0
    7.4137   -7.8129    4.1814 C   0  0  0  0  0
   10.3514  -11.1938    4.7500 Cl  0  0  0  0  0
    9.0370  -10.6880    1.8685 Cl  0  0  0  0  0
    1.8018    0.7229    5.6195 H   0  0  0  0  0
    2.9773   -0.3729    6.3624 H   0  0  0  0  0
    3.2758    2.0648    6.9868 H   0  0  0  0  0
    4.7291    1.3065    6.3084 H   0  0  0  0  0
    4.0386    2.9693    3.0200 H   0  0  0  0  0
    2.7303   -2.0921    4.5695 H   0  0  0  0  0
    3.2129   -2.7688    2.2806 H   0  0  0  0  0
    4.2421    1.2906    1.2707 H   0  0  0  0  0
    3.6655   -2.2183   -1.3121 H   0  0  0  0  0
    2.9908   -2.8341    0.1755 H   0  0  0  0  0
    5.5062   -3.0398    0.9788 H   0  0  0  0  0
    5.9496   -2.6436   -0.6647 H   0  0  0  0  0
    4.6751   -4.6617   -1.4915 H   0  0  0  0  0
    4.2113   -5.0161    0.1773 H   0  0  0  0  0
    6.6638   -5.1895    0.7820 H   0  0  0  0  0
    7.0690   -4.8465   -0.8921 H   0  0  0  0  0
    8.3280   -6.7901   -1.1290 H   0  0  0  0  0
    7.5710   -8.3596   -0.9946 H   0  0  0  0  0
    9.1310   -8.0583    0.8457 H   0  0  0  0  0
    8.3855   -6.5449    1.3486 H   0  0  0  0  0
    5.1509   -8.3872    2.2409 H   0  0  0  0  0
    5.7841   -6.7314    2.2065 H   0  0  0  0  0
    5.2883   -8.5658   -0.1886 H   0  0  0  0  0
    4.3469   -7.1663    0.2331 H   0  0  0  0  0
    9.3034   -9.3333    6.5592 H   0  0  0  0  0
    7.6925   -7.4783    6.2936 H   0  0  0  0  0
    6.7318   -6.9707    4.1123 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 14  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 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
Aripiprazole

>  <PubChem CID>
60795

>  <Formula>
C23H27Cl2N3O2

>  <Molecular Weight>
448.388000

>  <IUPAC Name>
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

>  <Isomeric SMILES>
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)

>  <InChI Key>
CEUORZQYGODEFX-UHFFFAOYSA-N

