
 domperidone

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.5456    1.4012    0.2191 C   0  0  0  0  0
   -0.9736    1.4082    0.0381 C   0  0  0  0  0
   -1.4192    0.3937   -0.9310 N   0  0  0  0  0
   -0.8691   -0.9444   -0.6327 C   0  0  0  0  0
    0.6429   -0.9310   -0.4098 C   0  0  0  0  0
    1.0289    0.0264    0.7272 C   0  0  0  0  0
    0.5534   -0.2989    2.0853 N   0  0  0  0  0
    0.4082   -1.5752    2.6975 C   0  0  0  0  0
    0.1267   -1.3661    4.0539 C   0  0  0  0  0
   -0.0780   -2.3752    4.9718 C   0  0  0  0  0
    0.0089   -3.6762    4.4914 C   0  0  0  0  0
    0.2945   -3.9264    3.1389 C   0  0  0  0  0
    0.5012   -2.8712    2.2320 C   0  0  0  0  0
   -0.2219   -4.9980    5.5688 Cl  0  0  0  0  0
    0.1355   -0.0081    4.3018 N   0  0  0  0  0
    0.4548    0.6730    3.1288 C   0  0  0  0  0
    0.6138    1.8809    3.0801 O   0  0  0  0  0
   -2.8946    0.2915   -0.9900 C   0  0  0  0  0
   -3.6729    1.5855   -1.2647 C   0  0  0  0  0
   -3.3375    2.2809   -2.5825 C   0  0  0  0  0
   -3.7127    1.5122   -3.7417 N   0  0  0  0  0
   -2.8527    0.7264   -4.5186 C   0  0  0  0  0
   -1.4932    0.5145   -4.4315 C   0  0  0  0  0
   -0.9196   -0.3555   -5.3652 C   0  0  0  0  0
   -1.7053   -0.9845   -6.3523 C   0  0  0  0  0
   -3.0833   -0.7571   -6.4289 C   0  0  0  0  0
   -3.6229    0.1015   -5.4991 C   0  0  0  0  0
   -4.9471    0.4953   -5.3316 N   0  0  0  0  0
   -5.0251    1.3679   -4.2342 C   0  0  0  0  0
   -6.0457    1.8758   -3.8042 O   0  0  0  0  0
    1.0236    1.6218   -0.7465 H   0  0  0  0  0
    0.8555    2.2228    0.8676 H   0  0  0  0  0
   -1.2462    2.4047   -0.3266 H   0  0  0  0  0
   -1.4705    1.2677    1.0053 H   0  0  0  0  0
   -1.3611   -1.3797    0.2454 H   0  0  0  0  0
   -1.0788   -1.6096   -1.4798 H   0  0  0  0  0
    1.0304   -1.9365   -0.2626 H   0  0  0  0  0
    1.1293   -0.5980   -1.3386 H   0  0  0  0  0
    2.1231    0.0592    0.8031 H   0  0  0  0  0
   -0.2849   -2.1648    6.0137 H   0  0  0  0  0
    0.3619   -4.9529    2.7834 H   0  0  0  0  0
    0.7230   -3.1304    1.2101 H   0  0  0  0  0
    0.0159    0.4548    5.1884 H   0  0  0  0  0
   -3.2694   -0.1163   -0.0412 H   0  0  0  0  0
   -3.1643   -0.4401   -1.7621 H   0  0  0  0  0
   -3.5199    2.2921   -0.4404 H   0  0  0  0  0
   -4.7431    1.3409   -1.2491 H   0  0  0  0  0
   -2.2813    2.5610   -2.6371 H   0  0  0  0  0
   -3.9131    3.2139   -2.6225 H   0  0  0  0  0
   -0.8861    0.9876   -3.6696 H   0  0  0  0  0
    0.1508   -0.5515   -5.3254 H   0  0  0  0  0
   -1.2302   -1.6576   -7.0634 H   0  0  0  0  0
   -3.6910   -1.2405   -7.1838 H   0  0  0  0  0
   -5.7428    0.2086   -5.8741 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 29  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
domperidone

>  <PubChem CID>
3151

>  <Formula>
C22H24ClN5O2

>  <Molecular Weight>
425.917000

>  <IUPAC Name>
6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O

>  <Isomeric SMILES>
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O

>  <InChI Std. ID>
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)

>  <InChI Key>
FGXWKSZFVQUSTL-UHFFFAOYSA-N

