
 Metopimazine

 57 60  0  0  0  0  0  0  0  0999 V2000
    7.5370    4.3015    5.8089 C   0  0  0  0  0
    6.0236    3.6659    5.1392 S   0  0  0  0  0
    6.2489    2.2789    4.7718 O   0  0  0  0  0
    4.9429    4.0340    6.0312 O   0  0  0  0  0
    5.8192    4.5898    3.6349 C   0  0  0  0  0
    6.3251    4.0742    2.4322 C   0  0  0  0  0
    6.1720    4.7509    1.2004 C   0  0  0  0  0
    5.4818    5.9813    1.2506 C   0  0  0  0  0
    4.9661    6.4837    2.4650 C   0  0  0  0  0
    5.1251    5.7896    3.6581 C   0  0  0  0  0
    5.1584    6.9878   -0.1762 S   0  0  0  0  0
    6.1178    6.1858   -1.4372 C   0  0  0  0  0
    6.1849    6.8716   -2.6674 C   0  0  0  0  0
    6.8912    6.3502   -3.7444 C   0  0  0  0  0
    7.5423    5.1388   -3.5969 C   0  0  0  0  0
    7.4785    4.4542   -2.3769 C   0  0  0  0  0
    6.7593    4.9433   -1.2606 C   0  0  0  0  0
    6.6979    4.2367   -0.0216 N   0  0  0  0  0
    7.1974    2.8411   -0.0205 C   0  0  0  0  0
    8.6892    2.7913    0.3383 C   0  0  0  0  0
    9.1894    1.3441    0.3978 C   0  0  0  0  0
   10.6399    1.2334    0.6213 N   0  0  0  0  0
   11.1287    1.8595    1.8551 C   0  0  0  0  0
   10.6974    1.1154    3.1193 C   0  0  0  0  0
   11.1730   -0.3423    3.0893 C   0  0  0  0  0
   10.7146   -1.0062    1.7797 C   0  0  0  0  0
   11.0944   -0.1680    0.5498 C   0  0  0  0  0
   12.6853   -0.4880    3.2659 C   0  0  0  0  0
   13.3839   -1.2433    2.5987 O   0  0  0  0  0
   13.2527    0.2217    4.2805 N   0  0  0  0  0
    7.4275    5.3725    5.9888 H   0  0  0  0  0
    8.3485    4.1051    5.1057 H   0  0  0  0  0
    7.7314    3.7854    6.7518 H   0  0  0  0  0
    6.8516    3.1272    2.4910 H   0  0  0  0  0
    4.4215    7.4271    2.4786 H   0  0  0  0  0
    4.7025    6.1859    4.5782 H   0  0  0  0  0
    5.6779    7.8269   -2.7908 H   0  0  0  0  0
    6.9339    6.8892   -4.6864 H   0  0  0  0  0
    8.1079    4.7181   -4.4247 H   0  0  0  0  0
    8.0357    3.5240   -2.3372 H   0  0  0  0  0
    7.0135    2.3473   -0.9828 H   0  0  0  0  0
    6.6151    2.2133    0.6657 H   0  0  0  0  0
    8.8400    3.2855    1.3030 H   0  0  0  0  0
    9.2797    3.3567   -0.3918 H   0  0  0  0  0
    8.9564    0.8749   -0.5671 H   0  0  0  0  0
    8.6193    0.7987    1.1581 H   0  0  0  0  0
   10.8250    2.9088    1.9194 H   0  0  0  0  0
   12.2252    1.8997    1.8135 H   0  0  0  0  0
   11.0749    1.6482    3.9974 H   0  0  0  0  0
    9.6039    1.1366    3.2104 H   0  0  0  0  0
   10.7194   -0.8829    3.9302 H   0  0  0  0  0
   11.1450   -2.0098    1.6787 H   0  0  0  0  0
    9.6269   -1.1450    1.8088 H   0  0  0  0  0
   12.1849   -0.1696    0.4271 H   0  0  0  0  0
   10.7050   -0.6470   -0.3571 H   0  0  0  0  0
   12.7402    0.7974    4.9305 H   0  0  0  0  0
   14.2481    0.1037    4.4226 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
Metopimazine

>  <PubChem CID>
26388

>  <Formula>
C22H27N3O3S2

>  <Molecular Weight>
445.596000

>  <IUPAC Name>
1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)C(=O)N

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)

>  <InChI Key>
BQDBKDMTIJBJLA-UHFFFAOYSA-N

