
 thiothixene

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.1164   -2.6684   -0.8739 C   0  0  0  0  0
    2.3480   -2.6334   -1.6611 N   0  0  0  0  0
    2.2494   -1.6603   -2.7671 C   0  0  0  0  0
    2.4017   -0.1800   -2.3437 C   0  0  0  0  0
    3.6297    0.1153   -1.5753 N   0  0  0  0  0
    3.6878   -0.8285   -0.4330 C   0  0  0  0  0
    3.5175   -2.3235   -0.8127 C   0  0  0  0  0
    4.8648    0.0225   -2.3800 C   0  0  0  0  0
    4.9325    1.0032   -3.5647 C   0  0  0  0  0
    6.2208    0.8385   -4.3319 C   0  0  0  0  0
    7.1905    1.7420   -4.6072 C   0  0  0  0  0
    7.1158    3.1558   -4.1620 C   0  0  0  0  0
    6.8794    3.5043   -2.8233 C   0  0  0  0  0
    6.7855    4.8445   -2.4430 C   0  0  0  0  0
    6.9507    5.8505   -3.3902 C   0  0  0  0  0
    7.2421    5.5195   -4.7141 C   0  0  0  0  0
    7.3490    4.1770   -5.1028 C   0  0  0  0  0
    7.8017    3.8252   -6.8023 S   0  0  0  0  0
    8.5710    2.2132   -6.6353 C   0  0  0  0  0
    8.2291    1.3287   -5.5923 C   0  0  0  0  0
    8.8695    0.0832   -5.5099 C   0  0  0  0  0
    9.7908   -0.2943   -6.4898 C   0  0  0  0  0
   10.1253    0.5717   -7.5323 C   0  0  0  0  0
    9.5154    1.8260   -7.5997 C   0  0  0  0  0
   10.5184   -1.9123   -6.4325 S   0  0  0  0  0
   11.9511   -1.7456   -6.5172 O   0  0  0  0  0
    9.9097   -2.6444   -5.3402 O   0  0  0  0  0
    9.9729   -2.6407   -7.8869 N   0  0  0  0  0
   10.6092   -3.9600   -8.1217 C   0  0  0  0  0
    8.5013   -2.7262   -8.0377 C   0  0  0  0  0
    1.1818   -3.4426   -0.1014 H   0  0  0  0  0
    0.2660   -2.9395   -1.5098 H   0  0  0  0  0
    0.8879   -1.7167   -0.3852 H   0  0  0  0  0
    1.2998   -1.7894   -3.3009 H   0  0  0  0  0
    3.0262   -1.9035   -3.5033 H   0  0  0  0  0
    2.3209    0.4664   -3.2235 H   0  0  0  0  0
    1.5414    0.1031   -1.7229 H   0  0  0  0  0
    4.6276   -0.6965    0.1177 H   0  0  0  0  0
    2.8968   -0.5503    0.2757 H   0  0  0  0  0
    4.4145   -2.6572   -1.3492 H   0  0  0  0  0
    3.4924   -2.9292    0.1019 H   0  0  0  0  0
    5.0232   -0.9963   -2.7532 H   0  0  0  0  0
    5.7160    0.2444   -1.7210 H   0  0  0  0  0
    4.7645    2.0255   -3.2188 H   0  0  0  0  0
    4.1277    0.7884   -4.2800 H   0  0  0  0  0
    6.2950   -0.1540   -4.7769 H   0  0  0  0  0
    6.7608    2.7340   -2.0652 H   0  0  0  0  0
    6.5804    5.1000   -1.4061 H   0  0  0  0  0
    6.8681    6.8942   -3.0969 H   0  0  0  0  0
    7.3938    6.3163   -5.4381 H   0  0  0  0  0
    8.6414   -0.5958   -4.6904 H   0  0  0  0  0
   10.8469    0.2733   -8.2893 H   0  0  0  0  0
    9.7758    2.4991   -8.4141 H   0  0  0  0  0
   11.6993   -3.8704   -8.1173 H   0  0  0  0  0
   10.3215   -4.3436   -9.1061 H   0  0  0  0  0
   10.2971   -4.6848   -7.3625 H   0  0  0  0  0
    8.0562   -1.7289   -8.0721 H   0  0  0  0  0
    8.0503   -3.3053   -7.2256 H   0  0  0  0  0
    8.2524   -3.2133   -8.9868 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 46  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
thiothixene

>  <PubChem CID>
941651

>  <Formula>
C23H29N3O2S2

>  <Molecular Weight>
443.624000

>  <IUPAC Name>
(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C

>  <Isomeric SMILES>
CN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-

>  <InChI Key>
GFBKORZTTCHDGY-UWVJOHFNSA-N

