
 Aripiprazole lauroxil

 96 99  0  0  0  0  0  0  0  0999 V2000
    0.3250    6.4378    4.4530 C   0  0  0  0  0
    1.4656    6.1911    3.4788 C   0  0  0  0  0
    2.8158    6.5638    4.0905 C   0  0  0  0  0
    3.9561    6.3274    3.0996 C   0  0  0  0  0
    5.3120    6.6780    3.7139 C   0  0  0  0  0
    6.4430    6.4708    2.7061 C   0  0  0  0  0
    7.8056    6.7942    3.3197 C   0  0  0  0  0
    8.9235    6.6386    2.2883 C   0  0  0  0  0
   10.2934    6.9266    2.9020 C   0  0  0  0  0
   11.3957    6.8586    1.8456 C   0  0  0  0  0
   12.7673    7.0999    2.4608 C   0  0  0  0  0
   13.8107    7.2279    1.3806 C   0  0  0  0  0
   14.1966    6.3048    0.6796 O   0  0  0  0  0
   14.2272    8.5152    1.2833 O   0  0  0  0  0
   15.2959    8.6994    0.3578 C   0  0  0  0  0
   15.7749   10.0636    0.5114 N   0  0  0  0  0
   16.7975   10.2667    1.4344 C   0  0  0  0  0
   17.3630    9.3530    2.0370 O   0  0  0  0  0
   17.1178   11.7019    1.7741 C   0  0  0  0  0
   17.0981   12.5712    0.5389 C   0  0  0  0  0
   15.7925   12.4000   -0.1811 C   0  0  0  0  0
   15.1665   11.1431   -0.1987 C   0  0  0  0  0
   13.9848   10.9963   -0.9390 C   0  0  0  0  0
   13.4461   12.0640   -1.6699 C   0  0  0  0  0
   14.0739   13.3060   -1.6338 C   0  0  0  0  0
   15.2468   13.4720   -0.8985 C   0  0  0  0  0
   12.3076   11.7666   -2.3701 O   0  0  0  0  0
   11.9489   12.6123   -3.4684 C   0  0  0  0  0
   12.8515   12.3534   -4.6742 C   0  0  0  0  0
   12.5186   13.2643   -5.8580 C   0  0  0  0  0
   13.4623   12.9675   -7.0309 C   0  0  0  0  0
   13.1468   13.7328   -8.2470 N   0  0  0  0  0
   13.4604   15.1721   -8.1462 C   0  0  0  0  0
   14.9626   15.5281   -8.0334 C   0  0  0  0  0
   15.8190   14.8771   -9.0524 N   0  0  0  0  0
   15.4524   13.4533   -9.3134 C   0  0  0  0  0
   13.9235   13.2234   -9.3954 C   0  0  0  0  0
   17.2094   15.1812   -9.1255 C   0  0  0  0  0
   17.9640   16.0789   -8.3043 C   0  0  0  0  0
   19.3563   16.2705   -8.5248 C   0  0  0  0  0
   20.0307   15.5957   -9.5388 C   0  0  0  0  0
   19.3261   14.7468  -10.3678 C   0  0  0  0  0
   17.9523   14.5700  -10.1735 C   0  0  0  0  0
   20.3306   17.3473   -7.5665 Cl  0  0  0  0  0
   17.2902   16.9783   -6.9679 Cl  0  0  0  0  0
   -0.6298    6.1587    3.9966 H   0  0  0  0  0
    0.2713    7.4944    4.7340 H   0  0  0  0  0
    0.4523    5.8453    5.3645 H   0  0  0  0  0
    1.2941    6.7772    2.5684 H   0  0  0  0  0
    1.4683    5.1340    3.1884 H   0  0  0  0  0
    2.9855    5.9696    4.9967 H   0  0  0  0  0
    2.8049    7.6182    4.3926 H   0  0  0  0  0
    3.7915    6.9340    2.2007 H   0  0  0  0  0
    3.9581    5.2768    2.7844 H   0  0  0  0  0
    5.4871    6.0546    4.5992 H   0  0  0  0  0
    5.3063    7.7223    4.0491 H   0  0  0  0  0
    6.2729    7.1089    1.8302 H   0  0  0  0  0
    6.4380    5.4319    2.3546 H   0  0  0  0  0
    7.9924    6.1298    4.1720 H   0  0  0  0  0
    7.8029    7.8214    3.7042 H   0  0  0  0  0
    8.7437    7.3231    1.4502 H   0  0  0  0  0
    8.9127    5.6200    1.8815 H   0  0  0  0  0
   10.4984    6.2030    3.7002 H   0  0  0  0  0
   10.2897    7.9228    3.3612 H   0  0  0  0  0
   11.2022    7.6043    1.0643 H   0  0  0  0  0
   11.3829    5.8785    1.3527 H   0  0  0  0  0
   13.0594    6.2782    3.1241 H   0  0  0  0  0
   12.7640    8.0102    3.0722 H   0  0  0  0  0
   14.9644    8.5183   -0.6710 H   0  0  0  0  0
   16.1072    7.9938    0.5749 H   0  0  0  0  0
   18.1100   11.7438    2.2369 H   0  0  0  0  0
   16.3840   12.0426    2.5145 H   0  0  0  0  0
   17.9120   12.2949   -0.1422 H   0  0  0  0  0
   17.2455   13.6168    0.8329 H   0  0  0  0  0
   13.4480   10.0528   -0.9694 H   0  0  0  0  0
   13.6822   14.1663   -2.1644 H   0  0  0  0  0
   15.7383   14.4431   -0.8956 H   0  0  0  0  0
   11.9150   13.6674   -3.1777 H   0  0  0  0  0
   10.9198   12.3457   -3.7369 H   0  0  0  0  0
   12.7571   11.3001   -4.9679 H   0  0  0  0  0
   13.9035   12.4884   -4.3970 H   0  0  0  0  0
   12.6158   14.3085   -5.5411 H   0  0  0  0  0
   11.4778   13.1071   -6.1652 H   0  0  0  0  0
   13.3616   11.8984   -7.2615 H   0  0  0  0  0
   14.4991   13.1169   -6.7081 H   0  0  0  0  0
   12.9173   15.6266   -7.3100 H   0  0  0  0  0
   13.0579   15.6656   -9.0418 H   0  0  0  0  0
   15.0129   16.6148   -8.1568 H   0  0  0  0  0
   15.2958   15.2400   -7.0307 H   0  0  0  0  0
   15.8342   13.0998  -10.2740 H   0  0  0  0  0
   15.8885   12.8179   -8.5331 H   0  0  0  0  0
   13.5445   13.7079  -10.3060 H   0  0  0  0  0
   13.7235   12.1536   -9.5348 H   0  0  0  0  0
   21.0967   15.7419   -9.6928 H   0  0  0  0  0
   19.8317   14.2288  -11.1793 H   0  0  0  0  0
   17.4631   13.9410  -10.9116 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  2 50  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  5  6  1  0  0  0
  5 55  1  0  0  0
  5 56  1  0  0  0
  6  7  1  0  0  0
  6 57  1  0  0  0
  6 58  1  0  0  0
  7  8  1  0  0  0
  7 59  1  0  0  0
  7 60  1  0  0  0
  8  9  1  0  0  0
  8 61  1  0  0  0
  8 62  1  0  0  0
  9 10  1  0  0  0
  9 63  1  0  0  0
  9 64  1  0  0  0
 10 11  1  0  0  0
 10 65  1  0  0  0
 10 66  1  0  0  0
 11 12  1  0  0  0
 11 67  1  0  0  0
 11 68  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 69  1  0  0  0
 15 70  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 71  1  0  0  0
 19 72  1  0  0  0
 20 21  1  0  0  0
 20 73  1  0  0  0
 20 74  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 75  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 76  1  0  0  0
 26 77  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 78  1  0  0  0
 28 79  1  0  0  0
 29 30  1  0  0  0
 29 80  1  0  0  0
 29 81  1  0  0  0
 30 31  1  0  0  0
 30 82  1  0  0  0
 30 83  1  0  0  0
 31 32  1  0  0  0
 31 84  1  0  0  0
 31 85  1  0  0  0
 32 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 86  1  0  0  0
 33 87  1  0  0  0
 34 35  1  0  0  0
 34 88  1  0  0  0
 34 89  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 36 90  1  0  0  0
 36 91  1  0  0  0
 37 92  1  0  0  0
 37 93  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 94  1  0  0  0
 42 43  2  0  0  0
 42 95  1  0  0  0
 43 96  1  0  0  0
M  END

>  <Chemical Name>
Aripiprazole lauroxil

>  <PubChem CID>
49831411

>  <Formula>
C36H51Cl2N3O4

>  <Molecular Weight>
660.721000

>  <IUPAC Name>
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl dodecanoate

>  <XlogP>
10.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(C=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

>  <Isomeric SMILES>
CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(C=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3

>  <InChI Key>
DDINXHAORAAYAD-UHFFFAOYSA-N

