
 Pecazine

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.6361   -1.1043    0.7192 C   0  0  0  0  0
    2.9743   -0.5628    0.4877 N   0  0  0  0  0
    3.8659   -1.5328   -0.1562 C   0  0  0  0  0
    3.5750   -1.7572   -1.6406 C   0  0  0  0  0
    3.5513   -0.4372   -2.4029 C   0  0  0  0  0
    2.5934    0.5674   -1.7394 C   0  0  0  0  0
    2.9365    0.7149   -0.2453 C   0  0  0  0  0
    2.6702    1.9195   -2.4867 C   0  0  0  0  0
    1.7210    2.9429   -1.9863 N   0  0  0  0  0
    0.3353    2.6264   -1.9856 C   0  0  0  0  0
   -0.2199    1.7165   -2.9097 C   0  0  0  0  0
   -1.5792    1.3838   -2.9012 C   0  0  0  0  0
   -2.4316    1.9735   -1.9792 C   0  0  0  0  0
   -1.9230    2.9005   -1.0762 C   0  0  0  0  0
   -0.5567    3.2341   -1.0779 C   0  0  0  0  0
   -0.0246    4.4049    0.1544 S   0  0  0  0  0
    1.5524    4.9099   -0.5029 C   0  0  0  0  0
    2.0834    6.1104    0.0027 C   0  0  0  0  0
    3.3168    6.5854   -0.4343 C   0  0  0  0  0
    4.0181    5.8681   -1.3904 C   0  0  0  0  0
    3.4901    4.6760   -1.9002 C   0  0  0  0  0
    2.2598    4.1465   -1.4560 C   0  0  0  0  0
    1.0194   -0.3819    1.2654 H   0  0  0  0  0
    1.6920   -2.0009    1.3467 H   0  0  0  0  0
    1.1094   -1.3710   -0.2023 H   0  0  0  0  0
    3.8342   -2.4916    0.3758 H   0  0  0  0  0
    4.8977   -1.1737   -0.0490 H   0  0  0  0  0
    4.3420   -2.4125   -2.0695 H   0  0  0  0  0
    2.6155   -2.2727   -1.7661 H   0  0  0  0  0
    4.5671   -0.0225   -2.4340 H   0  0  0  0  0
    3.2492   -0.6185   -3.4412 H   0  0  0  0  0
    1.5832    0.1551   -1.8235 H   0  0  0  0  0
    3.9205    1.1919   -0.1437 H   0  0  0  0  0
    2.2312    1.3942    0.2482 H   0  0  0  0  0
    2.5103    1.7750   -3.5626 H   0  0  0  0  0
    3.7122    2.2426   -2.4021 H   0  0  0  0  0
    0.3969    1.2474   -3.6697 H   0  0  0  0  0
   -1.9660    0.6662   -3.6204 H   0  0  0  0  0
   -3.4879    1.7191   -1.9661 H   0  0  0  0  0
   -2.5997    3.3648   -0.3618 H   0  0  0  0  0
    1.5314    6.6866    0.7424 H   0  0  0  0  0
    3.7160    7.5140   -0.0388 H   0  0  0  0  0
    4.9725    6.2383   -1.7566 H   0  0  0  0  0
    4.0575    4.1963   -2.6917 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
M  END

>  <Chemical Name>
Pecazine

>  <PubChem CID>
6075

>  <Formula>
C19H22N2S

>  <Molecular Weight>
310.459000

>  <IUPAC Name>
10-[(1-methylpiperidin-3-yl)methyl]phenothiazine

>  <XlogP>
5.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42

>  <Isomeric SMILES>
CN1CCCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42

>  <InChI Std. ID>
InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3

>  <InChI Key>
CBHCDHNUZWWAPP-UHFFFAOYSA-N

