
 thioridazine

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.9887    2.3144    0.6599 C   0  0  0  0  0
    2.2883    2.5259    1.3013 N   0  0  0  0  0
    2.2394    3.6485    2.2520 C   0  0  0  0  0
    1.5280    3.3354    3.5679 C   0  0  0  0  0
    2.1013    2.0853    4.2226 C   0  0  0  0  0
    2.1227    0.9240    3.2348 C   0  0  0  0  0
    2.8145    1.2827    1.9033 C   0  0  0  0  0
    4.3501    1.3509    2.0688 C   0  0  0  0  0
    5.0781    1.4801    0.7197 C   0  0  0  0  0
    6.5490    1.5659    0.9162 N   0  0  0  0  0
    7.1096    2.8762    1.0161 C   0  0  0  0  0
    6.3087    4.0374    1.1270 C   0  0  0  0  0
    6.8453    5.3295    1.1947 C   0  0  0  0  0
    8.2159    5.5102    1.1662 C   0  0  0  0  0
    9.0395    4.3944    1.0840 C   0  0  0  0  0
    8.5023    3.0913    1.0161 C   0  0  0  0  0
    9.7045    1.7892    0.9208 S   0  0  0  0  0
    8.6962    0.3288    0.9295 C   0  0  0  0  0
    7.2863    0.3435    0.9174 C   0  0  0  0  0
    6.6551   -0.9240    0.9123 C   0  0  0  0  0
    7.3686   -2.1323    0.8972 C   0  0  0  0  0
    8.7548   -2.1096    0.8999 C   0  0  0  0  0
    9.4124   -0.8852    0.9236 C   0  0  0  0  0
    6.4984   -3.6868    0.8303 S   0  0  0  0  0
    6.3585   -4.0047    2.6063 C   0  0  0  0  0
    1.0629    1.5373   -0.1089 H   0  0  0  0  0
    0.6647    3.2256    0.1447 H   0  0  0  0  0
    0.2029    2.0232    1.3640 H   0  0  0  0  0
    1.7718    4.5215    1.7799 H   0  0  0  0  0
    3.2633    3.9677    2.4770 H   0  0  0  0  0
    1.6304    4.1862    4.2516 H   0  0  0  0  0
    0.4539    3.2009    3.3930 H   0  0  0  0  0
    3.1165    2.2889    4.5828 H   0  0  0  0  0
    1.5023    1.8173    5.1002 H   0  0  0  0  0
    2.6146    0.0602    3.6972 H   0  0  0  0  0
    1.0895    0.6133    3.0339 H   0  0  0  0  0
    2.6286    0.4494    1.2109 H   0  0  0  0  0
    4.6891    0.4390    2.5758 H   0  0  0  0  0
    4.6379    2.1730    2.7331 H   0  0  0  0  0
    4.7050    2.3327    0.1418 H   0  0  0  0  0
    4.8111    0.6456    0.0601 H   0  0  0  0  0
    5.2267    3.9814    1.1705 H   0  0  0  0  0
    6.1820    6.1874    1.2679 H   0  0  0  0  0
    8.6439    6.5073    1.2121 H   0  0  0  0  0
   10.1177    4.5435    1.0696 H   0  0  0  0  0
    5.5741   -1.0117    0.9216 H   0  0  0  0  0
    9.3312   -3.0302    0.8773 H   0  0  0  0  0
   10.5012   -0.8795    0.9249 H   0  0  0  0  0
    5.8211   -4.9447    2.7599 H   0  0  0  0  0
    5.8019   -3.2017    3.0975 H   0  0  0  0  0
    7.3493   -4.0918    3.0609 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 19  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
thioridazine

>  <PubChem CID>
5452

>  <Formula>
C21H26N2S2

>  <Molecular Weight>
370.573000

>  <IUPAC Name>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine

>  <XlogP>
5.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC

>  <Isomeric SMILES>
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC

>  <InChI Std. ID>
InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

>  <InChI Key>
KLBQZWRITKRQQV-UHFFFAOYSA-N

