sulfonamide5HT2c_07
  DSViewer          3D                             0

 48 50  0  0  0  0  0  0  0  0999 V2000
   -5.1199    0.8384    0.1477 C   0  0
   -5.1593   -0.5552    0.0811 C   0  0
   -6.4514   -1.3369    0.1310 C   0  0
   -7.7293   -0.5052   -0.0631 C   0  0
   -3.9572   -1.2524   -0.0148 C   0  0
   -2.7397   -0.5816   -0.0368 C   0  0
   -2.7141    0.8059    0.0317 C   0  0
   -3.9041    1.5120    0.1241 C   0  0
   -8.9868   -1.3837   -0.0630 C   0  0
  -10.2658   -0.5640   -0.2557 C   0  0
   -1.1905    1.7226   -0.0481 S   0  0
    0.0401    0.6755   -0.1191 N   0  0
    1.3489    1.0376    0.0131 C   0  0
   -1.0403    2.4673    1.1716 O   0  0
    1.7619    2.3770    0.0217 C   0  0
    3.1164    2.6916    0.1342 C   0  0
    4.0418    1.6907    0.2331 C   0  0
    3.6387    0.3542    0.2296 C   0  0
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    4.8017   -0.5232    0.3582 C   0  0
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    5.4957    1.7829    0.3515 C   0  0
   -1.1611    2.4531   -1.2848 O   0  0
    7.2267    0.0010    0.0802 C   0  0
   -6.0258    1.4236    0.2167 H   0  0
   -6.4109   -2.1081   -0.6390 H   0  0
   -6.4963   -1.8579    1.0878 H   0  0
   -7.8212    0.2330    0.7347 H   0  0
   -7.6734    0.0455   -1.0032 H   0  0
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   -0.1313   -0.0982   -0.7249 H   0  0
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    2.0260   -1.0124    0.1116 H   0  0
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  1  2  2  0  0  0
  1  8  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  9  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
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 18 20  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
M  END
> <pKi-5HT2c>
8

$$$$
sulfonamide5HT2c_08
  SciTegic09262222193D

 48 50  0  0  0  0            999 V2000
   -5.1498    0.9132   -0.0205 C   0  0
   -5.1990   -0.4798   -0.0961 C   0  0
   -6.4958   -1.2544   -0.0981 C   0  0
   -7.7682   -0.4154    0.0961 C   0  0
   -4.0019   -1.1858   -0.1847 C   0  0
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   -3.9288    1.5789   -0.0350 C   0  0
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   -1.2088    1.7600   -0.2214 S   0  0
   -0.0051    0.6819   -0.3235 N   0  0
    1.3172    0.9961   -0.2038 C   0  0
   -1.0124    2.4966    0.9970 O   0  0
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    3.1449    2.5649   -0.2005 C   0  0
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   -7.7163    0.1275    1.0410 H   0  0
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   -4.0201   -2.2653   -0.2472 H   0  0
   -1.8665   -1.0961   -0.2650 H   0  0
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   -8.9676   -2.0440    0.8680 H   0  0
  -11.1899   -1.0996    0.2365 H   0  0
  -10.4064    0.2848   -0.5172 H   0  0
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    1.1128    3.1358   -0.4316 H   0  0
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    1.8858   -1.0595    0.0272 H   0  0
    4.2617   -1.7880   -0.3482 H   0  0
    4.5284   -1.2325    1.3013 H   0  0
    6.0399   -0.4992   -1.1008 H   0  0
    6.2122    0.5437    1.6484 H   0  0
    7.4061    0.8150    0.3876 H   0  0
    5.6974    2.7187    0.6466 H   0  0
    5.8664    2.0845   -0.9770 H   0  0
  1  2  2  0
  1  8  1  0
  1 25  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  3 26  1  0
  3 27  1  0
  4  9  1  0
  4 28  1  0
  4 29  1  0
  5  6  2  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  7  8  2  0
  7 11  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
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 11 12  1  0
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 11 20  2  0
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 13 15  1  0
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 15 16  2  0
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 22 23  1  0
 22 44  1  0
 23 24  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 C8
V    9 C9
V   10 C10
V   11 S1
V   12 N1
V   13 C11
V   14 O1
V   15 C12
V   16 C13
V   17 C14
V   18 C15
V   19 C16
V   20 O2
V   21 C17
V   22 N2
V   23 C18
V   24 C19
V   25 H1
V   26 H2
V   27 H3
V   28 H4
V   29 H5
V   30 H6
V   31 H7
V   32 H8
V   33 H9
V   34 H10
V   35 H11
V   36 H12
V   37 H13
V   38 H14
V   39 H15
V   40 H16
V   41 H17
V   42 H18
V   43 H19
V   44 H20
V   45 H21
V   46 H22
V   47 H23
V   48 H24
M  END
> <Name>
sulfonamide5HT2c_08

> <pKi-5HT2c>
7.5

$$$$
sulfonamide5HT2c_10
  SciTegic09262222193D

 51 53  0  0  0  0            999 V2000
   -5.1999    0.8247    0.0558 C   0  0
   -5.2330   -0.5700    0.0071 C   0  0
   -6.5231   -1.3558   -0.0269 C   0  0
   -7.8019   -0.5274    0.1733 C   0  0
   -4.0262   -1.2643   -0.0305 C   0  0
   -2.8109   -0.5896   -0.0184 C   0  0
   -2.7917    0.7976    0.0525 C   0  0
   -3.9858    1.5021    0.0727 C   0  0
   -9.0607   -1.4039    0.1516 C   0  0
  -10.3384   -0.5822    0.3435 C   0  0
   -1.2641    1.7087    0.0073 S   0  0
   -0.0554    0.6530    0.1964 N   0  0
    1.2587    0.9332   -0.0375 C   0  0
   -1.2196    2.5868    1.1445 O   0  0
    1.7341    2.2325   -0.1611 C   0  0
    3.0815    2.4620   -0.3900 C   0  0
    3.9801    1.4050   -0.4966 C   0  0
    3.5122    0.0968   -0.3694 C   0  0
    2.1570   -0.1234   -0.1321 C   0  0
   -1.1240    2.3071   -1.2912 O   0  0
    6.6371   -0.2068    0.3890 N   0  0
    6.3135    1.2221    0.4402 C   0  0
    5.4410    1.6906   -0.7294 C   0  0
    4.4501   -1.0785   -0.4829 C   0  0
    5.5024   -1.1014    0.6323 C   0  0
   -6.1091    1.4077    0.0778 H   0  0
   -6.5750   -1.8792   -0.9821 H   0  0
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   -7.8849    0.2253   -0.6118 H   0  0
   -4.0308   -2.3445   -0.0827 H   0  0
   -1.8867   -1.1474   -0.0642 H   0  0
   -3.9497    2.5814    0.1054 H   0  0
   -9.1169   -1.9411   -0.7962 H   0  0
   -8.9972   -2.1646    0.9314 H   0  0
  -11.2216   -1.2191    0.3076 H   0  0
  -10.4410    0.1713   -0.4377 H   0  0
  -10.3361   -0.0717    1.3068 H   0  0
   -0.2394   -0.0161    0.9164 H   0  0
    1.0744    3.0838   -0.0769 H   0  0
    3.4302    3.4814   -0.4798 H   0  0
    1.7971   -1.1372   -0.0278 H   0  0
    7.3630   -0.4130    1.0801 H   0  0
    5.8554    1.4499    1.4047 H   0  0
    7.2579    1.7661    0.4118 H   0  0
    5.5762    2.7640   -0.8681 H   0  0
    5.7626    1.2263   -1.6620 H   0  0
    3.8693   -2.0005   -0.4440 H   0  0
    4.9295   -1.0695   -1.4620 H   0  0
    5.0668   -0.8656    1.6045 H   0  0
    5.9100   -2.1099    0.7127 H   0  0
  1  2  2  0
  1  8  1  0
  1 26  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  3 27  1  0
  3 28  1  0
  4  9  1  0
  4 29  1  0
  4 30  1  0
  5  6  2  0
  5 31  1  0
  6  7  1  0
  6 32  1  0
  7  8  2  0
  7 11  1  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 12  1  0
 11 14  2  0
 11 20  2  0
 12 13  1  0
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 13 15  1  0
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 15 16  2  0
 15 40  1  0
 16 17  1  0
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 23 47  1  0
 24 25  1  0
 24 48  1  0
 24 49  1  0
 25 21  1  0
 25 50  1  0
 25 51  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 C8
V    9 C9
V   10 C10
V   11 S1
V   12 N1
V   13 C11
V   14 O1
V   15 C12
V   16 C13
V   17 C14
V   18 C15
V   19 C16
V   20 O2
V   21 N2
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 H1
V   27 H2
V   28 H3
V   29 H4
V   30 H5
V   31 H6
V   32 H7
V   33 H8
V   34 H9
V   35 H10
V   36 H11
V   37 H12
V   38 H13
V   39 H14
V   40 H15
V   41 H16
V   42 H17
V   43 H18
V   44 H19
V   45 H20
V   46 H21
V   47 H22
V   48 H23
V   49 H24
V   50 H25
V   51 H26
M  END
> <Name>
sulfonamide5HT2c_10

> <pKi-5HT2c>
7.3

$$$$
sulfonamide5HT2c_11
  SciTegic09262222193D

 54 56  0  0  0  0            999 V2000
   -5.0456    0.6901    0.7508 C   0  0
   -5.1878   -0.5013    0.0395 C   0  0
   -6.4940   -1.2585    0.0261 C   0  0
   -7.7309   -0.3510   -0.0691 C   0  0
   -4.0903   -0.9986   -0.6612 C   0  0
   -2.8747   -0.3229   -0.6510 C   0  0
   -2.7387    0.8428    0.0903 C   0  0
   -3.8342    1.3711    0.7565 C   0  0
   -9.0308   -1.1454   -0.2473 C   0  0
  -10.2627   -0.2360   -0.2177 C   0  0
   -1.2134    1.7526    0.0531 S   0  0
   -0.0439    0.6391    0.1420 N   0  0
    1.2792    0.8671   -0.0983 C   0  0
   -1.1205    2.5537    1.2429 O   0  0
    1.8071    2.1456   -0.2268 C   0  0
    3.1624    2.3199   -0.4586 C   0  0
    4.0177    1.2274   -0.5563 C   0  0
    3.4991   -0.0587   -0.4179 C   0  0
    2.1352   -0.2250   -0.1881 C   0  0
   -1.0900    2.4162   -1.2165 O   0  0
    6.6111   -0.4658    0.4033 N   0  0
    6.3398    0.9810    0.3934 C   0  0
    5.4886    1.4474   -0.7925 C   0  0
    4.3992   -1.2642   -0.5017 C   0  0
    5.4246   -1.3045    0.6380 C   0  0
    7.6978   -0.7919    1.3414 C   0  0
   -5.8742    1.1039    1.3061 H   0  0
   -6.4925   -1.9464   -0.8204 H   0  0
   -6.5496   -1.8738    0.9245 H   0  0
   -7.8199    0.2526    0.8338 H   0  0
   -7.6154    0.3446   -0.9016 H   0  0
   -4.1783   -1.9170   -1.2255 H   0  0
   -2.0297   -0.6979   -1.2110 H   0  0
   -3.7216    2.3030    1.2927 H   0  0
   -9.0060   -1.6924   -1.1912 H   0  0
   -9.1160   -1.8924    0.5431 H   0  0
  -11.1792   -0.8098   -0.3534 H   0  0
  -10.2143    0.5130   -1.0074 H   0  0
  -10.3345    0.2905    0.7338 H   0  0
   -0.2556   -0.0888    0.7928 H   0  0
    1.1840    3.0250   -0.1471 H   0  0
    3.5541    3.3225   -0.5524 H   0  0
    1.7365   -1.2244   -0.0826 H   0  0
    5.8807    1.2596    1.3425 H   0  0
    7.2986    1.5015    0.3471 H   0  0
    5.6649    2.5103   -0.9632 H   0  0
    5.7948    0.9410   -1.7079 H   0  0
    3.7896   -2.1673   -0.4660 H   0  0
    4.9001   -1.2815   -1.4697 H   0  0
    4.9726   -1.0235    1.5914 H   0  0
    5.7668   -2.3354    0.7452 H   0  0
    7.9118   -1.8611    1.3048 H   0  0
    7.4059   -0.5105    2.3543 H   0  0
    8.5997   -0.2469    1.0598 H   0  0
  1  2  2  0
  1  8  1  0
  1 27  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  3 28  1  0
  3 29  1  0
  4  9  1  0
  4 30  1  0
  4 31  1  0
  5  6  2  0
  5 32  1  0
  6  7  1  0
  6 33  1  0
  7  8  2  0
  7 11  1  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
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 10 37  1  0
 10 38  1  0
 10 39  1  0
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 11 20  2  0
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 25 21  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 C8
V    9 C9
V   10 C10
V   11 S1
V   12 N1
V   13 C11
V   14 O1
V   15 C12
V   16 C13
V   17 C14
V   18 C15
V   19 C16
V   20 O2
V   21 N2
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 H1
V   28 H2
V   29 H3
V   30 H4
V   31 H5
V   32 H6
V   33 H7
V   34 H8
V   35 H9
V   36 H10
V   37 H11
V   38 H12
V   39 H13
V   40 H14
V   41 H15
V   42 H16
V   43 H17
V   44 H18
V   45 H19
V   46 H20
V   47 H21
V   48 H22
V   49 H23
V   50 H24
V   51 H25
V   52 H26
V   53 H27
V   54 H28
M  END
> <Name>
sulfonamide5HT2c_11

> <pKi-5HT2c>
8

$$$$
sulfonamide5HT2c_12
  SciTegic09262222193D

 52 55  0  0  0  0            999 V2000
   -5.2385    0.7401    0.1348 C   0  0
   -5.2858   -0.6448    0.0921 C   0  0
   -6.5922   -1.3790    0.0851 C   0  0
   -4.0818   -1.3309    0.0547 C   0  0
   -2.8603   -0.6613    0.0572 C   0  0
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   -1.1816    2.3758    1.3126 O   0  0
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    2.1235   -0.2378   -0.2085 C   0  0
   -1.2080    2.3588   -1.1487 O   0  0
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   -4.0602   -2.4120    0.0309 H   0  0
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    1.7715   -1.2426   -0.0260 H   0  0
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    5.5327    2.5826   -1.1921 H   0  0
    5.7190    0.9839   -1.8585 H   0  0
    3.8395   -2.1310   -0.3919 H   0  0
    4.8965   -1.2786   -1.4800 H   0  0
    5.0257   -0.8351    1.5548 H   0  0
    5.8571   -2.1568    0.7627 H   0  0
    8.0063   -1.5618    1.2416 H   0  0
    7.4099   -0.2312    2.2595 H   0  0
    8.5892    0.0861    0.9639 H   0  0
   -5.9114   -2.9911   -1.1683 H   0  0
   -8.0136   -4.2014   -1.1640 H   0  0
   -9.7517   -1.1584    1.3168 H   0  0
   -7.6387    0.0366    1.3262 H   0  0
  1  2  2  0
  1  7  1  0
  1 30  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
  3 28  2  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  6  7  2  0
  6  8  1  0
  7 33  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 34  1  0
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 12 13  2  0
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 25 26  1  0
 25 50  1  0
 26 27  2  0
 26 29  1  0
 27 28  1  0
 27 51  1  0
 28 52  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 C22
V   28 C23
V   29 Cl1
V   30 H1
V   31 H2
V   32 H3
V   33 H4
V   34 H5
V   35 H6
V   36 H7
V   37 H8
V   38 H9
V   39 H10
V   40 H11
V   41 H12
V   42 H13
V   43 H14
V   44 H15
V   45 H16
V   46 H17
V   47 H18
V   48 H19
V   49 H20
V   50 H21
V   51 H22
V   52 H23
M  END
> <Name>
sulfonamide5HT2c_12

> <pKi-5HT2c>
7.7

$$$$
sulfonamide5HT2c_13
  SciTegic09262222193D

 52 55  0  0  0  0            999 V2000
   -5.2449    0.5078   -0.2187 C   0  0
   -5.2918   -0.8438    0.0817 C   0  0
   -6.5881   -1.5923    0.0776 C   0  0
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   -1.2796    2.1172    1.4766 O   0  0
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    3.8801    1.5399   -0.4676 C   0  0
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    1.8260   -1.1486   -0.4759 H   0  0
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    7.1420    1.9459    0.4436 H   0  0
    5.3974    3.0194   -0.6503 H   0  0
    5.6408    1.6296   -1.6713 H   0  0
    3.9503   -1.8206   -0.9932 H   0  0
    4.9544   -0.6794   -1.8446 H   0  0
    5.0887   -0.9705    1.2131 H   0  0
    5.9706   -2.0200    0.1278 H   0  0
    8.0945   -1.4563    0.7568 H   0  0
    7.4533   -0.4128    2.0499 H   0  0
    8.6036    0.2378    0.8558 H   0  0
   -5.7669   -3.3986   -0.7559 H   0  0
   -7.8784   -4.6264   -0.7755 H   0  0
   -7.7428    0.0159    0.9108 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
  3 28  2  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  1  0
 10 16  2  0
 12 13  2  0
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 13 14  1  0
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 27 28  1  0
 27 30  1  0
 28 52  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 C22
V   28 C23
V   29 F1
V   30 Cl1
V   31 H1
V   32 H2
V   33 H3
V   34 H4
V   35 H5
V   36 H6
V   37 H7
V   38 H8
V   39 H9
V   40 H10
V   41 H11
V   42 H12
V   43 H13
V   44 H14
V   45 H15
V   46 H16
V   47 H17
V   48 H18
V   49 H19
V   50 H20
V   51 H21
V   52 H22
M  END
> <Name>
sulfonamide5HT2c_13

> <pKi-5HT2c>
7.5

$$$$
sulfonamide5HT2c_14
  SciTegic09262222193D

 53 56  0  0  0  0            999 V2000
   -5.2143    0.8353   -0.0171 C   0  0
   -5.2656   -0.5192   -0.3064 C   0  0
   -6.5693   -1.2572   -0.3329 C   0  0
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    3.5341    3.3102   -0.3479 H   0  0
    1.6607   -1.2220    0.0313 H   0  0
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    4.8811   -1.3111   -1.2055 H   0  0
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    5.6524   -2.3618    1.0405 H   0  0
    7.7410   -1.8703    1.7860 H   0  0
    7.1997   -0.4804    2.7500 H   0  0
    8.4658   -0.2779    1.5168 H   0  0
   -6.0045   -2.6169   -1.9017 H   0  0
   -8.1008   -3.8364   -1.9244 H   0  0
   -9.6119   -1.2819    1.1810 H   0  0
   -7.4964   -0.0920    1.2182 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
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  4  5  2  0
  4 32  1  0
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  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
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  8 17  2  0
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 29 30  3  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 C22
V   28 C23
V   29 C24
V   30 N3
V   31 H1
V   32 H2
V   33 H3
V   34 H4
V   35 H5
V   36 H6
V   37 H7
V   38 H8
V   39 H9
V   40 H10
V   41 H11
V   42 H12
V   43 H13
V   44 H14
V   45 H15
V   46 H16
V   47 H17
V   48 H18
V   49 H19
V   50 H20
V   51 H21
V   52 H22
V   53 H23
M  END
> <Name>
sulfonamide5HT2c_14

> <pKi-5HT2c>
7

$$$$
sulfonamide5HT2c_15
  SciTegic09262222193D

 55 58  0  0  0  0            999 V2000
   -5.2288    0.8514   -0.4994 C   0  0
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 26 29  1  0
 27 28  1  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 C22
V   28 C23
V   29 Cl1
V   30 C24
V   31 H1
V   32 H2
V   33 H3
V   34 H4
V   35 H5
V   36 H6
V   37 H7
V   38 H8
V   39 H9
V   40 H10
V   41 H11
V   42 H12
V   43 H13
V   44 H14
V   45 H15
V   46 H16
V   47 H17
V   48 H18
V   49 H19
V   50 H20
V   51 H21
V   52 H22
V   53 H23
V   54 H24
V   55 H25
M  END
> <Name>
sulfonamide5HT2c_15

> <pKi-5HT2c>
7.3

$$$$
sulfonamide5HT2c_16
  SciTegic09262222193D

 49 52  0  0  0  0            999 V2000
   -2.8323    1.2452   -0.1319 C   0  0
   -1.2574    1.9211   -0.0393 S   0  0
   -0.1678    0.7243    0.0008 N   0  0
    1.1778    0.8953   -0.1567 C   0  0
   -1.1269    2.6184    1.2119 O   0  0
    1.7756    2.1497   -0.2162 C   0  0
    3.1508    2.2601   -0.3544 C   0  0
    3.9548    1.1281   -0.4385 C   0  0
    3.3656   -0.1327   -0.3769 C   0  0
    1.9839   -0.2348   -0.2351 C   0  0
   -1.0022    2.6626   -1.2449 O   0  0
    6.4048   -0.7200    0.6128 N   0  0
    6.2017    0.7383    0.6342 C   0  0
    5.4456    1.2766   -0.5851 C   0  0
    4.2072   -1.3804   -0.4511 C   0  0
    5.1665   -1.5088    0.7380 C   0  0
    7.3854   -1.1303    1.6321 C   0  0
   -3.0410   -0.0941   -0.4771 C   0  0
   -4.4177   -0.4094   -0.5039 C   0  0
   -5.2580    0.6745   -0.2006 C   0  0
   -4.2990    2.0504    0.1140 S   0  0
   -6.7456    0.6488   -0.1541 C   0  0
   -7.4522   -0.5437   -0.1431 C   0  0
   -8.8445   -0.5576   -0.1002 C   0  0
   -9.5353    0.6450   -0.0685 C   0  0
   -8.8471    1.8493   -0.0781 C   0  0
   -7.4550    1.8378   -0.1201 C   0  0
  -11.2693    0.6430   -0.0135 Cl  0  0
   -0.4484   -0.0371    0.5869 H   0  0
    1.1929    3.0577   -0.1517 H   0  0
    3.5989    3.2440   -0.3874 H   0  0
    1.5298   -1.2150   -0.1935 H   0  0
    5.7064    1.0169    1.5661 H   0  0
    7.1866    1.2087    0.6527 H   0  0
    5.6825    2.3319   -0.7188 H   0  0
    5.7784    0.7784   -1.4963 H   0  0
    3.5502   -2.2505   -0.4710 H   0  0
    4.7590   -1.3985   -1.3905 H   0  0
    4.6705   -1.2485    1.6753 H   0  0
    5.4544   -2.5585    0.8177 H   0  0
    7.5891   -2.1980    1.5385 H   0  0
    6.9940   -0.9199    2.6289 H   0  0
    8.3190   -0.5864    1.4863 H   0  0
   -2.2500   -0.7962   -0.6955 H   0  0
   -4.7648   -1.4046   -0.7443 H   0  0
   -6.9401   -1.4950   -0.1626 H   0  0
   -9.3710   -1.5020   -0.0922 H   0  0
   -9.3747    2.7930   -0.0563 H   0  0
   -6.9369    2.7874   -0.1270 H   0  0
  1  2  1  0
  1 18  2  0
  1 21  1  0
  2  3  1  0
  2  5  2  0
  2 11  2  0
  3  4  1  0
  3 29  1  0
  4  6  1  0
  4 10  2  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  7 31  1  0
  8  9  2  0
  8 14  1  0
  9 10  1  0
  9 15  1  0
 10 32  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 16  1  0
 15 37  1  0
 15 38  1  0
 16 12  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 19  1  0
 18 44  1  0
 19 20  2  0
 19 45  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 23 46  1  0
 24 25  1  0
 24 47  1  0
 25 26  2  0
 25 28  1  0
 26 27  1  0
 26 48  1  0
 27 49  1  0
V    1 C1
V    2 S1
V    3 N1
V    4 C2
V    5 O1
V    6 C3
V    7 C4
V    8 C5
V    9 C6
V   10 C7
V   11 O2
V   12 N2
V   13 C8
V   14 C9
V   15 C10
V   16 C11
V   17 C12
V   18 C13
V   19 C14
V   20 C15
V   21 S2
V   22 C16
V   23 C17
V   24 C18
V   25 C19
V   26 C20
V   27 C21
V   28 Cl1
V   29 H1
V   30 H2
V   31 H3
V   32 H4
V   33 H5
V   34 H6
V   35 H7
V   36 H8
V   37 H9
V   38 H10
V   39 H11
V   40 H12
V   41 H13
V   42 H14
V   43 H15
V   44 H16
V   45 H17
V   46 H18
V   47 H19
V   48 H20
V   49 H21
M  END
> <Name>
sulfonamide5HT2c_16

> <pKi-5HT2c>
6.9

$$$$
sulfonamide5HT2c_17
  SciTegic09262222193D

 52 55  0  0  0  0            999 V2000
   -5.1945    0.2862    0.6725 C   0  0
   -5.2002   -0.9330    0.0186 C   0  0
   -6.4384   -1.7549   -0.0093 C   0  0
   -4.0375   -1.3579   -0.6020 C   0  0
   -2.8769   -0.5873   -0.5554 C   0  0
   -2.8641    0.6096    0.1500 C   0  0
   -4.0406    1.0653    0.7268 C   0  0
   -1.4159    1.6396    0.1695 S   0  0
   -0.1531    0.6318    0.2051 N   0  0
    1.1388    1.0143   -0.0005 C   0  0
   -1.3849    2.3760    1.4030 O   0  0
    1.5492    2.3370    0.1097 C   0  0
    2.8783    2.6715   -0.0968 C   0  0
    3.8213    1.6971   -0.4076 C   0  0
    3.4213    0.3656   -0.5027 C   0  0
    2.0829    0.0381   -0.2967 C   0  0
   -1.3365    2.3776   -1.0604 O   0  0
    6.5880    0.1066    0.2027 N   0  0
    6.1783    1.4982    0.4566 C   0  0
    5.2598    2.0881   -0.6180 C   0  0
    4.4214   -0.7200   -0.8076 C   0  0
    5.4841   -0.8654    0.2897 C   0  0
    7.7126   -0.2807    1.0702 C   0  0
   -6.4973   -3.1502   -0.1443 C   0  0
   -7.8073   -3.6760   -0.1341 C   0  0
   -8.7583   -2.6622    0.0121 C   0  0
   -8.0245   -1.1401    0.1099 S   0  0
  -10.2572   -2.8292    0.0835 C   0  0
   -6.0921    0.6521    1.1541 H   0  0
   -4.0106   -2.2927   -1.1459 H   0  0
   -1.9794   -0.9165   -1.0598 H   0  0
   -4.0386    2.0221    1.2288 H   0  0
   -0.2898   -0.1571    0.8060 H   0  0
    0.8511    3.1253    0.3540 H   0  0
    3.1786    3.7061   -0.0068 H   0  0
    1.7728   -0.9951   -0.3703 H   0  0
    5.7106    1.5592    1.4405 H   0  0
    7.0831    2.1074    0.5026 H   0  0
    5.3388    3.1756   -0.5968 H   0  0
    5.5817    1.7815   -1.6124 H   0  0
    3.8907   -1.6667   -0.9111 H   0  0
    4.8903   -0.5294   -1.7729 H   0  0
    5.0392   -0.8127    1.2858 H   0  0
    5.9181   -1.8611    0.1965 H   0  0
    8.0420   -1.2915    0.8245 H   0  0
    7.4003   -0.2450    2.1150 H   0  0
    8.5480    0.4040    0.9176 H   0  0
   -5.6265   -3.7829   -0.2426 H   0  0
   -8.0432   -4.7270   -0.2257 H   0  0
  -10.6883   -2.0737    0.7407 H   0  0
  -10.5131   -3.8141    0.4745 H   0  0
  -10.6957   -2.7228   -0.9083 H   0  0
  1  2  2  0
  1  7  1  0
  1 29  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 27  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  6  7  2  0
  6  8  1  0
  7 32  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 33  1  0
 10 12  1  0
 10 16  2  0
 12 13  2  0
 12 34  1  0
 13 14  1  0
 13 35  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 15 21  1  0
 16 36  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 22  1  0
 21 41  1  0
 21 42  1  0
 22 18  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 25 26  2  0
 25 49  1  0
 26 27  1  0
 26 28  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 S2
V   28 C22
V   29 H1
V   30 H2
V   31 H3
V   32 H4
V   33 H5
V   34 H6
V   35 H7
V   36 H8
V   37 H9
V   38 H10
V   39 H11
V   40 H12
V   41 H13
V   42 H14
V   43 H15
V   44 H16
V   45 H17
V   46 H18
V   47 H19
V   48 H20
V   49 H21
V   50 H22
V   51 H23
V   52 H24
M  END
> <Name>
sulfonamide5HT2c_17

> <pKi-5HT2c>
7.9

$$$$
sulfonamide5HT2c_18
  SciTegic09262222193D

 54 57  0  0  0  0            999 V2000
   -5.1342    0.5148   -0.7528 C   0  0
   -5.2380   -0.6781   -0.0592 C   0  0
   -6.5151   -1.4462   -0.0461 C   0  0
   -4.1263   -1.1375    0.6251 C   0  0
   -2.9253   -0.4317    0.6080 C   0  0
   -2.8118    0.7373   -0.1348 C   0  0
   -3.9389    1.2302   -0.7785 C   0  0
   -1.3149    1.7001   -0.0788 S   0  0
   -0.0957    0.6327   -0.1313 N   0  0
    1.2230    0.9497   -0.2744 C   0  0
   -1.2286    2.3586    1.1960 O   0  0
    1.6972    2.2543   -0.2152 C   0  0
    3.0586    2.5057   -0.3041 C   0  0
    3.9707    1.4651   -0.4517 C   0  0
    3.5016    0.1561   -0.5229 C   0  0
    2.1344   -0.0884   -0.4276 C   0  0
   -1.2285    2.5163   -1.2594 O   0  0
    6.5265   -0.2470    0.5862 N   0  0
    6.2031    1.1862    0.6941 C   0  0
    5.4473    1.7575   -0.5121 C   0  0
    4.4598   -0.9952   -0.6712 C   0  0
    5.3616   -1.1504    0.5583 C   0  0
    7.4886   -0.6535    1.6237 C   0  0
   -6.7085   -2.8171   -0.1143 C   0  0
   -8.0154   -3.1536   -0.0691 N   0  0
   -8.6846   -2.0297    0.0051 O   0  0
   -7.8182   -0.9724    0.0365 C   0  0
   -8.2841    0.4637    0.1553 C   0  0
   -5.6407   -3.8837   -0.2397 C   0  0
   -5.9836    0.9123   -1.2917 H   0  0
   -4.1760   -2.0500    1.2038 H   0  0
   -2.0797   -0.7877    1.1782 H   0  0
   -3.8751    2.1672   -1.3100 H   0  0
   -0.2626   -0.1885    0.4120 H   0  0
    1.0286    3.0909   -0.0798 H   0  0
    3.4091    3.5266   -0.2417 H   0  0
    1.7784   -1.1085   -0.4735 H   0  0
    5.6569    1.3610    1.6235 H   0  0
    7.1469    1.7275    0.7842 H   0  0
    5.5932    2.8374   -0.5445 H   0  0
    5.8633    1.3702   -1.4421 H   0  0
    3.8868   -1.9119   -0.8102 H   0  0
    5.0520   -0.8703   -1.5774 H   0  0
    4.7862   -1.0213    1.4750 H   0  0
    5.7398   -2.1744    0.5688 H   0  0
    7.7452   -1.7066    1.4999 H   0  0
    7.0520   -0.4998    2.6113 H   0  0
    8.3993   -0.0602    1.5326 H   0  0
   -7.5935    1.0513    0.7617 H   0  0
   -9.2640    0.4995    0.6308 H   0  0
   -8.3645    0.9221   -0.8306 H   0  0
   -4.8273   -3.5511   -0.8860 H   0  0
   -6.0580   -4.7950   -0.6691 H   0  0
   -5.2330   -4.1274    0.7413 H   0  0
  1  2  2  0
  1  7  1  0
  1 30  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
  3 27  2  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  6  7  2  0
  6  8  1  0
  7 33  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 34  1  0
 10 12  1  0
 10 16  2  0
 12 13  2  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 N3
V   26 O3
V   27 C20
V   28 C21
V   29 C22
V   30 H1
V   31 H2
V   32 H3
V   33 H4
V   34 H5
V   35 H6
V   36 H7
V   37 H8
V   38 H9
V   39 H10
V   40 H11
V   41 H12
V   42 H13
V   43 H14
V   44 H15
V   45 H16
V   46 H17
V   47 H18
V   48 H19
V   49 H20
V   50 H21
V   51 H22
V   52 H23
V   53 H24
V   54 H25
M  END
> <Name>
sulfonamide5HT2c_18

> <pKi-5HT2c>
6.4

$$$$
sulfonamide5HT2c_19
  SciTegic09262222193D

 55 58  0  0  0  0            999 V2000
   -5.1853    0.6812    0.4547 C   0  0
   -5.1412   -0.6015   -0.0669 C   0  0
   -6.3772   -1.4428   -0.1406 C   0  0
   -3.9196   -1.0775   -0.5180 C   0  0
   -2.7641   -0.3019   -0.4375 C   0  0
   -2.8149    0.9603    0.1382 C   0  0
   -4.0400    1.4684    0.5406 C   0  0
   -1.3693    1.9902    0.2033 S   0  0
   -0.1491    0.9971    0.5675 N   0  0
    1.1653    1.1725    0.2490 C   0  0
   -1.5323    2.9096    1.2968 O   0  0
    1.8470    2.3856    0.3734 C   0  0
    3.1905    2.4374    0.0173 C   0  0
    3.8755    1.3113   -0.4258 C   0  0
    3.2060    0.0961   -0.5036 C   0  0
    1.8569    0.0423   -0.1723 C   0  0
   -1.1038    2.5168   -1.1068 O   0  0
    6.2865   -0.8184   -0.0240 N   0  0
    6.2176    0.6345    0.2123 C   0  0
    5.3369    1.4056   -0.7768 C   0  0
    3.9391   -1.1590   -0.8975 C   0  0
    5.0089   -1.5341    0.1358 C   0  0
    7.3330   -1.4167    0.8251 C   0  0
   -6.3223   -2.8111    0.0779 C   0  0
   -7.4660   -3.6039    0.0224 C   0  0
   -8.6880   -3.0119   -0.2579 C   0  0
   -8.7696   -1.6461   -0.4830 C   0  0
   -7.6108   -0.8762   -0.4257 C   0  0
  -10.1233   -3.9838   -0.3203 Cl  0  0
    1.1988    3.6228    0.9299 C   0  0
   -6.1151    1.1029    0.8122 H   0  0
   -3.8404   -2.0618   -0.9604 H   0  0
   -1.8217   -0.6762   -0.8115 H   0  0
   -4.0834    2.4710    0.9438 H   0  0
   -0.3536    0.3997    1.3425 H   0  0
    3.7217    3.3755    0.0990 H   0  0
    1.3399   -0.9059   -0.2309 H   0  0
    5.8982    0.8132    1.2412 H   0  0
    7.2333    1.0237    0.1262 H   0  0
    5.6346    2.4548   -0.7784 H   0  0
    5.4959    1.0463   -1.7933 H   0  0
    3.2229   -1.9767   -0.9837 H   0  0
    4.3815   -1.0390   -1.8867 H   0  0
    4.6421   -1.3777    1.1519 H   0  0
    5.2145   -2.6019    0.0403 H   0  0
    7.4344   -2.4776    0.5933 H   0  0
    7.0718   -1.2969    1.8781 H   0  0
    8.2907   -0.9320    0.6286 H   0  0
   -5.3845   -3.2944    0.3155 H   0  0
   -7.3918   -4.6675    0.2031 H   0  0
   -9.7169   -1.1728   -0.7022 H   0  0
   -7.7027    0.1850   -0.6156 H   0  0
    0.7365    3.4076    1.8928 H   0  0
    0.4542    4.0176    0.2415 H   0  0
    1.9356    4.4085    1.0986 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
  3 28  2  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  1  0
 10 16  2  0
 12 13  2  0
 12 30  1  0
 13 14  1  0
 13 36  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  2  0
 24 49  1  0
 25 26  1  0
 25 50  1  0
 26 27  2  0
 26 29  1  0
 27 28  1  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 C22
V   28 C23
V   29 Cl1
V   30 C24
V   31 H1
V   32 H2
V   33 H3
V   34 H4
V   35 H5
V   36 H6
V   37 H7
V   38 H8
V   39 H9
V   40 H10
V   41 H11
V   42 H12
V   43 H13
V   44 H14
V   45 H15
V   46 H16
V   47 H17
V   48 H18
V   49 H19
V   50 H20
V   51 H21
V   52 H22
V   53 H23
V   54 H24
V   55 H25
M  END
> <Name>
sulfonamide5HT2c_19

> <pKi-5HT2c>
7.1

$$$$
sulfonamide5HT2c_20
  SciTegic09262222193D

 61 64  0  0  0  0            999 V2000
   -5.2199    0.4554    0.0296 C   0  0
   -5.0347   -0.8780   -0.3049 C   0  0
   -6.1845   -1.8400   -0.3180 C   0  0
   -3.7498   -1.2901   -0.6264 C   0  0
   -2.6734   -0.4054   -0.5979 C   0  0
   -2.8692    0.9148   -0.2223 C   0  0
   -4.1548    1.3533    0.0543 C   0  0
   -1.5186    2.0675   -0.2546 S   0  0
   -0.2950    1.3413    0.5049 N   0  0
    1.0299    1.4412    0.1921 C   0  0
   -1.8931    3.2240    0.5108 O   0  0
    1.7366    2.6459    0.0575 C   0  0
    3.0989    2.5686   -0.2377 C   0  0
    3.7573    1.3558   -0.4120 C   0  0
    3.0511    0.1706   -0.2539 C   0  0
    1.6992    0.2304    0.0548 C   0  0
   -1.1207    2.2581   -1.6229 O   0  0
    6.1035   -0.7422    0.3624 N   0  0
    6.0755    0.7297    0.3672 C   0  0
    5.2252    1.3394   -0.7517 C   0  0
    3.7350   -1.1650   -0.3891 C   0  0
    4.8129   -1.3748    0.6812 C   0  0
    7.1803   -1.2481    1.2311 C   0  0
   -6.0013   -3.1783    0.0006 C   0  0
   -7.0619   -4.0810    0.0021 C   0  0
   -8.3346   -3.6325   -0.3148 C   0  0
   -8.5456   -2.3020   -0.6416 C   0  0
   -7.4669   -1.4215   -0.6434 C   0  0
   -9.6687   -4.7417   -0.3071 Cl  0  0
    1.0806    3.9998    0.2619 C   0  0  1  0  0  0
    0.8017    4.2532    1.7487 C   0  0
    1.8676    5.1785   -0.3380 C   0  0
   -6.1996    0.8348    0.2861 H   0  0
   -3.5520   -2.3106   -0.9251 H   0  0
   -1.6791   -0.7328   -0.8672 H   0  0
   -4.3096    2.3950    0.2985 H   0  0
   -0.5389    0.9621    1.3980 H   0  0
    3.6865    3.4683   -0.3334 H   0  0
    1.1515   -0.6927    0.1839 H   0  0
    5.7495    1.0782    1.3492 H   0  0
    7.1013    1.0786    0.2359 H   0  0
    5.5591    2.3603   -0.9403 H   0  0
    5.3788    0.7967   -1.6844 H   0  0
    2.9898   -1.9560   -0.2991 H   0  0
    4.1596   -1.2630   -1.3884 H   0  0
    4.4753   -1.0272    1.6595 H   0  0
    4.9874   -2.4481    0.7738 H   0  0
    7.2065   -2.3387    1.1999 H   0  0
    7.0118   -0.9155    2.2564 H   0  0
    8.1418   -0.8693    0.8828 H   0  0
   -5.0261   -3.5554    0.2755 H   0  0
   -6.8852   -5.1177    0.2547 H   0  0
   -9.5320   -1.9410   -0.8984 H   0  0
   -7.6638   -0.3936   -0.9142 H   0  0
    0.1427    3.9963   -0.2819 H   0  0
    0.3181    5.2189    1.8942 H   0  0
    1.7240    4.2505    2.3301 H   0  0
    0.1403    3.4972    2.1680 H   0  0
    1.2728    6.0918   -0.2986 H   0  0
    2.1176    5.0041   -1.3853 H   0  0
    2.7886    5.3793    0.2101 H   0  0
  1  2  2  0
  1  7  1  0
  1 33  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
  3 28  2  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  6  7  2  0
  6  8  1  0
  7 36  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 37  1  0
 10 12  1  0
 10 16  2  0
 12 13  2  0
 12 30  1  0
 13 14  1  0
 13 38  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 15 21  1  0
 16 39  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 21 45  1  0
 22 18  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 25  2  0
 24 51  1  0
 25 26  1  0
 25 52  1  0
 26 27  2  0
 26 29  1  0
 27 28  1  0
 27 53  1  0
 28 54  1  0
 30 31  1  0
 30 32  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 C22
V   28 C23
V   29 Cl1
V   30 C24
V   31 C25
V   32 C26
V   33 H1
V   34 H2
V   35 H3
V   36 H4
V   37 H5
V   38 H6
V   39 H7
V   40 H8
V   41 H9
V   42 H10
V   43 H11
V   44 H12
V   45 H13
V   46 H14
V   47 H15
V   48 H16
V   49 H17
V   50 H18
V   51 H19
V   52 H20
V   53 H21
V   54 H22
V   55 H23
V   56 H24
V   57 H25
V   58 H26
V   59 H27
V   60 H28
V   61 H29
M  END
> <Name>
sulfonamide5HT2c_20

> <pKi-5HT2c>
7.8

$$$$
sulfonamide5HT2c_21
  SciTegic09262222193D

 52 55  0  0  0  0            999 V2000
   -5.2644    0.3821   -0.1918 C   0  0
   -5.0301   -0.9494    0.1182 C   0  0
   -6.1588   -1.9283    0.2376 C   0  0
   -3.7157   -1.3445    0.3184 C   0  0
   -2.6591   -0.4437    0.2017 C   0  0
   -2.9073    0.8756   -0.1466 C   0  0
   -4.2188    1.2961   -0.3053 C   0  0
   -1.5756    2.0471   -0.2344 S   0  0
   -0.4100    1.2954   -1.0625 N   0  0
    0.9401    1.4364   -0.9138 C   0  0
   -1.0767    2.2900    1.0921 O   0  0
    1.6387    2.6484   -0.9284 C   0  0
    3.0226    2.6437   -0.7895 C   0  0
    3.7364    1.4564   -0.6652 C   0  0
    3.0491    0.2454   -0.6812 C   0  0
    1.6625    0.2536   -0.7985 C   0  0
   -2.0220    3.1735   -1.0058 O   0  0
    5.8774   -0.5766    0.7068 N   0  0
    5.7475    0.8875    0.7621 C   0  0
    5.2375    1.5008   -0.5461 C   0  0
    3.7822   -1.0706   -0.6156 C   0  0
    4.5750   -1.2639    0.6835 C   0  0
    6.7319   -1.0807    1.7948 C   0  0
   -5.9897   -3.2604   -0.1119 C   0  0
   -7.0289   -4.1811   -0.0055 C   0  0
   -8.2648   -3.7581    0.4587 C   0  0
   -8.4632   -2.4320    0.8100 C   0  0
   -7.4054   -1.5326    0.7016 C   0  0
   -9.5725   -4.8907    0.5862 Cl  0  0
    0.8133    4.3153   -1.1965 Br  0  0
   -6.2689    0.7469   -0.3570 H   0  0
   -3.4792   -2.3629    0.5948 H   0  0
   -1.6414   -0.7609    0.3840 H   0  0
   -4.4074    2.3365   -0.5309 H   0  0
   -0.7380    0.8791   -1.9103 H   0  0
    3.5696    3.5769   -0.7969 H   0  0
    1.1332   -0.6890   -0.8141 H   0  0
    5.1215    1.1657    1.6116 H   0  0
    6.7393    1.2986    0.9574 H   0  0
    5.5672    2.5387   -0.5997 H   0  0
    5.6860    1.0000   -1.4043 H   0  0
    3.0591   -1.8822   -0.7053 H   0  0
    4.4334   -1.1579   -1.4842 H   0  0
    3.9918   -0.9568    1.5537 H   0  0
    4.7651   -2.3324    0.7985 H   0  0
    6.8627   -2.1594    1.6948 H   0  0
    6.2733   -0.8581    2.7599 H   0  0
    7.7123   -0.6056    1.7410 H   0  0
   -5.0436   -3.6178   -0.4943 H   0  0
   -6.8635   -5.2115   -0.2890 H   0  0
   -9.4227   -2.0899    1.1730 H   0  0
   -7.5886   -0.5091    0.9979 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
  3 28  2  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  1  0
 10 16  2  0
 12 13  2  0
 12 30  1  0
 13 14  1  0
 13 36  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  2  0
 24 49  1  0
 25 26  1  0
 25 50  1  0
 26 27  2  0
 26 29  1  0
 27 28  1  0
 27 51  1  0
 28 52  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 C22
V   28 C23
V   29 Cl1
V   30 Br1
V   31 H1
V   32 H2
V   33 H3
V   34 H4
V   35 H5
V   36 H6
V   37 H7
V   38 H8
V   39 H9
V   40 H10
V   41 H11
V   42 H12
V   43 H13
V   44 H14
V   45 H15
V   46 H16
V   47 H17
V   48 H18
V   49 H19
V   50 H20
V   51 H21
V   52 H22
M  END
> <Name>
sulfonamide5HT2c_21

> <pKi-5HT2c>
6.9

$$$$
sulfonamide5HT2c_22
  SciTegic09262222193D

 52 55  0  0  0  0            999 V2000
   -5.1729    0.5281   -0.3939 C   0  0
   -5.1056   -0.8081   -0.0347 C   0  0
   -6.3187   -1.6853   -0.0886 C   0  0
   -3.8797   -1.3042    0.3818 C   0  0
   -2.7489   -0.4915    0.4459 C   0  0
   -2.8296    0.8451    0.0759 C   0  0
   -4.0522    1.3528   -0.3356 C   0  0
   -1.4408    1.9502    0.2021 S   0  0
   -0.1404    1.0578    0.5478 N   0  0
    1.1516    1.3089    0.1785 C   0  0
   -1.6781    2.8140    1.3264 O   0  0
    1.7671    2.5641    0.1262 C   0  0
    3.1073    2.6881   -0.2169 C   0  0
    3.8693    1.5615   -0.5061 C   0  0
    3.2719    0.3053   -0.4636 C   0  0
    1.9258    0.1935   -0.1246 C   0  0
   -1.2329    2.5449   -1.0898 O   0  0
    6.3727   -0.3775    0.2163 N   0  0
    6.2018    1.0838    0.3074 C   0  0
    5.3396    1.6997   -0.8028 C   0  0
    4.0859   -0.9336   -0.7266 C   0  0
    5.1331   -1.1614    0.3686 C   0  0
    7.3880   -0.8419    1.1795 C   0  0
   -6.2175   -3.0267   -0.4267 C   0  0
   -7.3366   -3.8548   -0.4709 C   0  0
   -8.5836   -3.3246   -0.1770 C   0  0
   -8.7137   -1.9857    0.1582 C   0  0
   -7.5778   -1.1815    0.2031 C   0  0
   -9.9855   -4.3441   -0.2155 Cl  0  0
    0.9615    4.0293    0.5903 Cl  0  0
   -6.1017    0.9675   -0.7328 H   0  0
   -3.7756   -2.3370    0.6887 H   0  0
   -1.8115   -0.9081    0.7828 H   0  0
   -4.1181    2.3966   -0.6095 H   0  0
   -0.2722    0.4527    1.3374 H   0  0
    3.5798    3.6614   -0.2337 H   0  0
    1.4756   -0.7893   -0.0856 H   0  0
    5.8044    1.3327    1.2933 H   0  0
    7.1952    1.5325    0.2519 H   0  0
    5.5824    2.7582   -0.8991 H   0  0
    5.5697    1.2491   -1.7688 H   0  0
    3.4182   -1.7948   -0.7686 H   0  0
    4.5605   -0.8708   -1.7052 H   0  0
    4.7062   -0.9625    1.3521 H   0  0
    5.4078   -2.2174    0.3594 H   0  0
    7.5573   -1.9127    1.0558 H   0  0
    7.0504   -0.6422    2.1976 H   0  0
    8.3294   -0.3217    1.0011 H   0  0
   -5.2604   -3.4632   -0.6767 H   0  0
   -7.2201   -4.8981   -0.7332 H   0  0
   -9.6800   -1.5587    0.3910 H   0  0
   -7.7104   -0.1445    0.4803 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
  3 28  2  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  1  0
 10 16  2  0
 12 13  2  0
 12 30  1  0
 13 14  1  0
 13 36  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  2  0
 24 49  1  0
 25 26  1  0
 25 50  1  0
 26 27  2  0
 26 29  1  0
 27 28  1  0
 27 51  1  0
 28 52  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 C22
V   28 C23
V   29 Cl1
V   30 Cl2
V   31 H1
V   32 H2
V   33 H3
V   34 H4
V   35 H5
V   36 H6
V   37 H7
V   38 H8
V   39 H9
V   40 H10
V   41 H11
V   42 H12
V   43 H13
V   44 H14
V   45 H15
V   46 H16
V   47 H17
V   48 H18
V   49 H19
V   50 H20
V   51 H21
V   52 H22
M  END
> <Name>
sulfonamide5HT2c_22

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_23
  SciTegic09262222193D

 56 59  0  0  0  0            999 V2000
   -5.1623    0.8608    0.3183 C   0  0
   -5.1779   -0.4901    0.0079 C   0  0
   -6.4634   -1.2605   -0.0294 C   0  0
   -3.9646   -1.1010   -0.2712 C   0  0
   -2.7652   -0.3920   -0.2359 C   0  0
   -2.7604    0.9455    0.1383 C   0  0
   -3.9706    1.5792    0.3725 C   0  0
   -1.2562    1.8945    0.1557 S   0  0
   -0.0719    0.8319    0.4357 N   0  0
    1.2434    1.0045    0.1229 C   0  0
   -1.3227    2.7867    1.2813 O   0  0
    1.8465    2.2574    0.0414 C   0  0
    3.2001    2.3291   -0.2891 C   0  0
    3.9552    1.1844   -0.5232 C   0  0
    3.3507   -0.0644   -0.4237 C   0  0
    2.0012   -0.1396   -0.0975 C   0  0
   -1.0670    2.4537   -1.1547 O   0  0
    6.4672   -0.7581    0.1524 N   0  0
    6.3028    0.7027    0.2500 C   0  0
    5.4210    1.3071   -0.8483 C   0  0
    4.1433   -1.3257   -0.6500 C   0  0
    5.2364   -1.5247    0.4073 C   0  0
    7.5811   -1.2134    1.0012 C   0  0
   -6.6397   -2.3204   -0.9078 C   0  0
   -7.8328   -3.0363   -0.9562 C   0  0
   -8.8716   -2.6841   -0.1085 C   0  0
   -8.7216   -1.6318    0.7815 C   0  0
   -7.5170   -0.9342    0.8126 C   0  0
  -10.3608   -3.5734   -0.1521 Cl  0  0
    1.0704    3.3771    0.3287 O   0  0
    1.7281    4.6316    0.3126 C   0  0
   -6.0800    1.3965    0.5210 H   0  0
   -3.9159   -2.1536   -0.5171 H   0  0
   -1.8351   -0.8855   -0.4815 H   0  0
   -3.9694    2.6344    0.6037 H   0  0
   -0.2713    0.2217    1.2032 H   0  0
    3.7029    3.2809   -0.3555 H   0  0
    1.5301   -1.1101   -0.0234 H   0  0
    5.9228    0.9529    1.2424 H   0  0
    7.2934    1.1552    0.1765 H   0  0
    5.6704    2.3621   -0.9659 H   0  0
    5.6278    0.8406   -1.8118 H   0  0
    3.4665   -2.1804   -0.6286 H   0  0
    4.5788   -1.3124   -1.6488 H   0  0
    4.8703   -1.2879    1.4084 H   0  0
    5.5042   -2.5822    0.4114 H   0  0
    7.7052   -2.2937    0.9107 H   0  0
    7.3807   -0.9539    2.0415 H   0  0
    8.5067   -0.7319    0.6822 H   0  0
   -5.8567   -2.6085   -1.5952 H   0  0
   -7.9367   -3.8577   -1.6517 H   0  0
   -9.5222   -1.3500    1.4517 H   0  0
   -7.4278   -0.1253    1.5240 H   0  0
    1.0184    5.4170    0.5710 H   0  0
    2.1197    4.8594   -0.6800 H   0  0
    2.5378    4.6639    1.0438 H   0  0
  1  2  2  0
  1  7  1  0
  1 32  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
  3 28  2  0
  4  5  2  0
  4 33  1  0
  5  6  1  0
  5 34  1  0
  6  7  2  0
  6  8  1  0
  7 35  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 36  1  0
 10 12  1  0
 10 16  2  0
 12 13  2  0
 12 30  1  0
 13 14  1  0
 13 37  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 15 21  1  0
 16 38  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 18  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 25  2  0
 24 50  1  0
 25 26  1  0
 25 51  1  0
 26 27  2  0
 26 29  1  0
 27 28  1  0
 27 52  1  0
 28 53  1  0
 30 31  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 C22
V   28 C23
V   29 Cl1
V   30 O3
V   31 C24
V   32 H1
V   33 H2
V   34 H3
V   35 H4
V   36 H5
V   37 H6
V   38 H7
V   39 H8
V   40 H9
V   41 H10
V   42 H11
V   43 H12
V   44 H13
V   45 H14
V   46 H15
V   47 H16
V   48 H17
V   49 H18
V   50 H19
V   51 H20
V   52 H21
V   53 H22
V   54 H23
V   55 H24
V   56 H25
M  END
> <Name>
sulfonamide5HT2c_23

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_24
  SciTegic09262222193D

 62 65  0  0  0  0            999 V2000
   -5.1570    0.8441    0.2379 C   0  0
   -5.1510   -0.4485   -0.2626 C   0  0
   -6.4070   -1.2618   -0.3180 C   0  0
   -3.9455   -0.9638   -0.7132 C   0  0
   -2.7692   -0.2195   -0.6526 C   0  0
   -2.7805    1.0529   -0.0979 C   0  0
   -3.9895    1.6011    0.3023 C   0  0
   -1.3033    2.0399   -0.0791 S   0  0
   -0.1161    1.0077    0.2774 N   0  0
    1.2048    1.1475   -0.0228 C   0  0
   -1.4046    2.9768    1.0056 O   0  0
    1.8228    2.3700   -0.2773 C   0  0
    3.1530    2.3885   -0.6739 C   0  0
    3.9089    1.2237   -0.7418 C   0  0
    3.3097    0.0075   -0.4284 C   0  0
    1.9638   -0.0160   -0.0769 C   0  0
   -1.0705    2.5207   -1.4131 O   0  0
    6.4469   -0.5871    0.1476 N   0  0
    6.2870    0.8709    0.0217 C   0  0
    5.3634    1.2952   -1.1258 C   0  0
    4.0995   -1.2744   -0.4677 C   0  0
    5.2255   -1.2913    0.5722 C   0  0
    7.5800   -0.9285    1.0243 C   0  0
   -6.3808   -2.6296   -0.0899 C   0  0
   -7.5410   -3.3984   -0.1357 C   0  0
   -8.7516   -2.7829   -0.4150 C   0  0
   -8.8054   -1.4167   -0.6461 C   0  0
   -7.6301   -0.6714   -0.5985 C   0  0
  -10.2053   -3.7275   -0.4785 Cl  0  0
    1.1608    3.5827   -0.1753 O   0  0
    1.2513    4.1807    1.1096 C   0  0  2  0  0  0
    0.4247    5.4679    1.0453 C   0  0
    2.6936    4.5081    1.5302 C   0  0
   -6.0724    1.2975    0.5947 H   0  0
   -3.8947   -1.9560   -1.1420 H   0  0
   -1.8411   -0.6268   -1.0281 H   0  0
   -4.0066    2.6120    0.6860 H   0  0
   -0.3381    0.4229    1.0559 H   0  0
    3.6098    3.3394   -0.9040 H   0  0
    1.4947   -0.9644    0.1437 H   0  0
    5.9473    1.2785    0.9763 H   0  0
    7.2745    1.2952   -0.1659 H   0  0
    5.6005    2.3199   -1.4104 H   0  0
    5.5434    0.6862   -2.0119 H   0  0
    3.4274   -2.1123   -0.2782 H   0  0
    4.4988   -1.4293   -1.4700 H   0  0
    4.8901   -0.8810    1.5268 H   0  0
    5.4948   -2.3320    0.7599 H   0  0
    7.7395   -2.0081    1.0162 H   0  0
    7.3679   -0.5975    2.0421 H   0  0
    8.4884   -0.4421    0.6659 H   0  0
   -5.4528   -3.1331    0.1445 H   0  0
   -7.4862   -4.4626    0.0488 H   0  0
   -9.7434   -0.9250   -0.8648 H   0  0
   -7.7010    0.3902   -0.7932 H   0  0
    0.8126    3.5145    1.8540 H   0  0
    0.3749    5.9554    2.0185 H   0  0
   -0.5935    5.2646    0.7190 H   0  0
    0.8588    6.1743    0.3379 H   0  0
    2.6972    5.1036    2.4431 H   0  0
    3.2077    5.0829    0.7602 H   0  0
    3.2805    3.6145    1.7437 H   0  0
  1  2  2  0
  1  7  1  0
  1 34  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
  3 28  2  0
  4  5  2  0
  4 35  1  0
  5  6  1  0
  5 36  1  0
  6  7  2  0
  6  8  1  0
  7 37  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 38  1  0
 10 12  1  0
 10 16  2  0
 12 13  2  0
 12 30  1  0
 13 14  1  0
 13 39  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 15 21  1  0
 16 40  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 45  1  0
 21 46  1  0
 22 18  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 25  2  0
 24 52  1  0
 25 26  1  0
 25 53  1  0
 26 27  2  0
 26 29  1  0
 27 28  1  0
 27 54  1  0
 28 55  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 C22
V   28 C23
V   29 Cl1
V   30 O3
V   31 C24
V   32 C25
V   33 C26
V   34 H1
V   35 H2
V   36 H3
V   37 H4
V   38 H5
V   39 H6
V   40 H7
V   41 H8
V   42 H9
V   43 H10
V   44 H11
V   45 H12
V   46 H13
V   47 H14
V   48 H15
V   49 H16
V   50 H17
V   51 H18
V   52 H19
V   53 H20
V   54 H21
V   55 H22
V   56 H23
V   57 H24
V   58 H25
V   59 H26
V   60 H27
V   61 H28
V   62 H29
M  END
> <Name>
sulfonamide5HT2c_24

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_25
  SciTegic09262222193D

 60 63  0  0  0  0            999 V2000
   -5.1398    0.8038   -0.0499 C   0  0
   -5.0711   -0.5473   -0.3542 C   0  0
   -6.3085   -1.3904   -0.4149 C   0  0
   -3.8201   -1.0908   -0.6060 C   0  0
   -2.6652   -0.3130   -0.5489 C   0  0
   -2.7472    1.0291   -0.2079 C   0  0
   -3.9950    1.5962    0.0028 C   0  0
   -1.2893    2.0435   -0.2191 S   0  0
   -0.1706    1.1772    0.5553 N   0  0
    1.1639    1.2362    0.2971 C   0  0
   -1.5640    3.2333    0.5356 O   0  0
    1.8721    2.4302    0.1939 C   0  0
    3.2216    2.3999   -0.1277 C   0  0
    3.8898    1.1956   -0.3271 C   0  0
    3.1955   -0.0020   -0.1727 C   0  0
    1.8399    0.0327    0.1393 C   0  0
   -0.8584    2.1841   -1.5833 O   0  0
    6.2692   -0.8822    0.3974 N   0  0
    6.2262    0.5895    0.4105 C   0  0
    5.3516    1.1996   -0.6898 C   0  0
    3.8957   -1.3270   -0.3271 C   0  0
    4.9898   -1.5315    0.7283 C   0  0
    7.3624   -1.3785    1.2520 C   0  0
   -6.2813   -2.7287   -0.0513 C   0  0
   -7.4242   -3.5226   -0.1020 C   0  0
   -8.6206   -2.9642   -0.5241 C   0  0
   -8.6758   -1.6296   -0.8934 C   0  0
   -7.5176   -0.8583   -0.8397 C   0  0
  -10.0543   -3.9393   -0.5854 Cl  0  0
    1.2923    3.6359    0.4224 N   0  0
    0.9698    4.0747    1.7832 C   0  0
    1.0240    4.5637   -0.6789 C   0  0
   -6.0889    1.2795    0.1564 H   0  0
   -3.7092   -2.1326   -0.8772 H   0  0
   -1.6987   -0.7441   -0.7707 H   0  0
   -4.0612    2.6534    0.2198 H   0  0
   -0.4660    0.8099    1.4361 H   0  0
    3.7607    3.3327   -0.2126 H   0  0
    1.2964   -0.8959    0.2459 H   0  0
    5.9139    0.9288    1.4002 H   0  0
    7.2461    0.9493    0.2633 H   0  0
    5.6696    2.2266   -0.8735 H   0  0
    5.4951    0.6687   -1.6309 H   0  0
    3.1621   -2.1286   -0.2347 H   0  0
    4.3088   -1.4116   -1.3323 H   0  0
    4.6623   -1.1959    1.7144 H   0  0
    5.1780   -2.6033    0.8093 H   0  0
    7.4200   -2.4660    1.1947 H   0  0
    7.1904   -1.0729    2.2851 H   0  0
    8.3139   -0.9717    0.9104 H   0  0
   -5.3681   -3.1898    0.2994 H   0  0
   -7.3659   -4.5616    0.1931 H   0  0
   -9.6008   -1.1818   -1.2290 H   0  0
   -7.5934    0.1758   -1.1479 H   0  0
    1.8394    4.5434    2.2442 H   0  0
    0.6656    3.2312    2.4036 H   0  0
    0.1550    4.7985    1.7747 H   0  0
    0.0174    4.9732   -0.5985 H   0  0
    1.1052    4.0592   -1.6419 H   0  0
    1.7375    5.3872   -0.6607 H   0  0
  1  2  2  0
  1  7  1  0
  1 33  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
  3 28  2  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  6  7  2  0
  6  8  1  0
  7 36  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 37  1  0
 10 12  1  0
 10 16  2  0
 12 13  2  0
 12 30  1  0
 13 14  1  0
 13 38  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 15 21  1  0
 16 39  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 21 45  1  0
 22 18  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 25  2  0
 24 51  1  0
 25 26  1  0
 25 52  1  0
 26 27  2  0
 26 29  1  0
 27 28  1  0
 27 53  1  0
 28 54  1  0
 30 31  1  0
 30 32  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
V    1 C1
V    2 C2
V    3 C3
V    4 C4
V    5 C5
V    6 C6
V    7 C7
V    8 S1
V    9 N1
V   10 C8
V   11 O1
V   12 C9
V   13 C10
V   14 C11
V   15 C12
V   16 C13
V   17 O2
V   18 N2
V   19 C14
V   20 C15
V   21 C16
V   22 C17
V   23 C18
V   24 C19
V   25 C20
V   26 C21
V   27 C22
V   28 C23
V   29 Cl1
V   30 N3
V   31 C24
V   32 C25
V   33 H1
V   34 H2
V   35 H3
V   36 H4
V   37 H5
V   38 H6
V   39 H7
V   40 H8
V   41 H9
V   42 H10
V   43 H11
V   44 H12
V   45 H13
V   46 H14
V   47 H15
V   48 H16
V   49 H17
V   50 H18
V   51 H19
V   52 H20
V   53 H21
V   54 H22
V   55 H23
V   56 H24
V   57 H25
V   58 H26
V   59 H27
V   60 H28
M  END
> <Name>
sulfonamide5HT2c_25

> <pKi-5HT2c>
8.3

$$$$
Nafoxidine Hydrochloride
  DSViewer          3D                             0

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.4278   -0.9119    0.0743 C   0  0
    1.3850    0.6435    0.0746 C   0  0
    0.2362   -1.5789    0.1044 C   0  0
    2.8449   -1.6121    0.0676 C   0  0
    0.2303    1.2930   -0.1709 C   0  0
    2.5855    1.4662    0.3272 C   0  0
   -0.0564   -3.1066    0.0073 C   0  0
   -1.0359   -0.7814    0.2617 C   0  0
    4.0242   -1.0195   -0.5984 C   0  0
    3.0270   -2.7867    0.6844 C   0  0
   -1.0070    0.5560   -0.4581 C   0  0
    0.1966    2.7622   -0.2157 C   0  0
    2.5458    2.7954    0.2917 C   0  0
   -1.2076   -3.5587    0.4877 C   0  0
    0.8245   -4.0809   -0.6981 C   0  0
    5.1880   -1.6675   -0.6412 C   0  0
    4.2835   -3.5101    0.6161 C   0  0
    1.2905    3.4797    0.0006 C   0  0
   -1.5571   -4.9861    0.3995 C   0  0
    0.5043   -5.3696   -0.7829 C   0  0
    5.3157   -2.9926   -0.0352 C   0  0
    1.2283    4.8828   -0.0576 O   0  0
   -0.7346   -5.8462   -0.1976 C   0  0
    6.5077   -3.7195   -0.1925 O   0  0
    2.5123    5.4715    0.1957 C   0  0
    6.4061   -5.0558    0.3488 C   0  0
    7.7022   -5.8181   -0.0069 C   0  0
    7.6235   -7.2450    0.3681 N   0  0
    8.8441   -7.9493   -0.0126 C   0  0
    6.6284   -7.9694   -0.4271 C   0  0
    8.4582   -9.4172    0.2522 C   0  0
    6.9368   -9.4421   -0.0644 C   0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  4  1  0  0  0
  2  5  2  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 10  2  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6 13  2  0  0  0
  7 14  2  0  0  0
  7 15  1  0  0  0
  9 16  2  0  0  0
 10 17  1  0  0  0
 12 18  2  0  0  0
 14 19  1  0  0  0
 15 20  2  0  0  0
 16 21  1  0  0  0
 18 22  1  0  0  0
 19 23  2  0  0  0
 21 24  1  0  0  0
 22 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 29 31  1  0  0  0
 30 32  1  0  0  0
  8 11  1  0  0  0
 13 18  1  0  0  0
 17 21  2  0  0  0
 20 23  1  0  0  0
 31 32  1  0  0  0
M  END
> <cas_rn>
1847-63-8

> <nsc>
70735

> <Molecular_Weight>
425.574

> <Molecular_Formula>
C29H31NO2

> <activityclass>
EstrogenAntagonist

$$$$
Trioxifene
  SciTegic09262222193D

 34 38  0  0  0  0            999 V2000
    1.4602   -0.5400   -0.0523 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.3520    0.8357   -0.0069 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1696   -1.3362    0.0702 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.8054   -1.3842   -0.2203 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.4535    1.8210   -0.2484 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.0311    1.4610    0.3190 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.0264   -0.7490   -0.0352 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.2146   -2.8000    0.2570 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.2143   -0.9491    0.1805 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.7266   -2.5028   -0.7438 O   0  0  0  0  0  0  0  0  0 10  0  0
    3.4442    1.6273   -1.3330 C   0  0  0  0  0  0  0  0  0 11  0  0
    2.5337    2.9144    0.5120 C   0  0  0  0  0  0  0  0  0 12  0  0
   -1.1471    0.7060   -0.2699 C   0  0  0  0  0  0  0  0  0 13  0  0
   -2.2568   -1.5452    0.0192 C   0  0  0  0  0  0  0  0  0 14  0  0
   -0.9063   -3.5175    0.3125 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.4332   -0.0266    1.1234 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.3690   -1.5083   -0.5446 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.4567    2.4727   -1.4854 C   0  0  0  0  0  0  0  0  0 18  0  0
    3.6695    3.8336    0.3493 C   0  0  0  0  0  0  0  0  0 19  0  0
   -2.1999   -2.8627    0.1839 C   0  0  0  0  0  0  0  0  0 20  0  0
    5.7683    0.5047    1.3507 C   0  0  0  0  0  0  0  0  0 21  0  0
    6.5947   -1.0144   -0.3443 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.5980    3.6071   -0.5847 C   0  0  0  0  0  0  0  0  0 23  0  0
    6.7956    0.0730    0.6286 C   0  0  0  0  0  0  0  0  0 24  0  0
    5.7268    4.4344   -0.7075 O   0  0  0  0  0  0  0  0  0 25  0  0
    8.0338    0.7007    0.8058 O   0  0  0  0  0  0  0  0  0 26  0  0
    5.7353    5.4659    0.2881 C   0  0  0  0  0  0  0  0  0 27  0  0
    9.0783    0.1743   -0.0114 C   0  0  0  0  0  0  0  0  0 28  0  0
   10.2983    1.1005    0.1891 C   0  0  0  0  0  0  0  0  0 29  0  0
   11.5217    0.4880   -0.3285 N   0  0  0  0  0  0  0  0  0 30  0  0
   12.6803    1.3309   -0.0372 C   0  0  0  0  0  0  0  0  0 31  0  0
   11.8490   -0.7061    0.4444 C   0  0  0  0  0  0  0  0  0 32  0  0
   13.8611    0.3828   -0.3403 C   0  0  0  0  0  0  0  0  0 33  0  0
   13.2683   -1.0238   -0.0514 C   0  0  0  0  0  0  0  0  0 34  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  2  0
  9 17  1  0
 11 18  2  0
 12 19  1  0
 14 20  2  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 21 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
  7 13  1  0
 15 20  1  0
 19 23  2  0
 22 24  1  0
 33 34  1  0
M  END
> <Name>
Trioxifene

> <cas_rn>
63619-84-1

> <Molecular_Weight>
453.585

> <Molecular_Formula>
C30H31NO3

> <activityclass>
EstrogenAntagonist

$$$$
Trioxifene Mesylate
  SciTegic09262222193D

 39 42  0  0  0  0            999 V2000
    1.2964   -0.5518   -0.0818 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.1913    0.8001   -0.1272 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.0052   -1.3623   -0.0221 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.6620   -1.4276   -0.1603 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.3012    1.7871   -0.3617 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.1564    1.4810   -0.0384 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.1785   -0.7623    0.2813 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.0197   -2.8098   -0.2661 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.0584   -0.9481    0.2511 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.6153   -2.5671   -0.5953 O   0  0  0  0  0  0  0  0  0 10  0  0
    3.3372    1.5488   -1.4027 C   0  0  0  0  0  0  0  0  0 11  0  0
    2.3526    2.8980    0.3565 C   0  0  0  0  0  0  0  0  0 12  0  0
   -1.2440    0.6672    0.6235 C   0  0  0  0  0  0  0  0  0 13  0  0
   -2.4129   -1.5539    0.3414 C   0  0  0  0  0  0  0  0  0 14  0  0
   -1.1441   -3.5170   -0.2139 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.2654    0.0120    1.1435 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.2207   -1.5494   -0.4362 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.3558    2.3944   -1.5389 C   0  0  0  0  0  0  0  0  0 18  0  0
    3.4907    3.8155    0.2157 C   0  0  0  0  0  0  0  0  0 19  0  0
   -2.4011   -2.8578    0.0999 C   0  0  0  0  0  0  0  0  0 20  0  0
    5.6016    0.5571    1.3599 C   0  0  0  0  0  0  0  0  0 21  0  0
    6.4444   -1.0432   -0.2495 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.4589    3.5588   -0.6696 C   0  0  0  0  0  0  0  0  0 23  0  0
    6.6362    0.0890    0.6675 C   0  0  0  0  0  0  0  0  0 24  0  0
    5.5917    4.3847   -0.7659 O   0  0  0  0  0  0  0  0  0 25  0  0
    7.8744    0.7255    0.8207 O   0  0  0  0  0  0  0  0  0 26  0  0
    5.5540    5.4463    0.1985 C   0  0  0  0  0  0  0  0  0 27  0  0
    8.9230    0.1620    0.0293 C   0  0  0  0  0  0  0  0  0 28  0  0
   10.1436    1.0964    0.1915 C   0  0  0  0  0  0  0  0  0 29  0  0
   11.3673    0.4786   -0.3239 N   0  0  0  0  0  0  0  0  0 30  0  0
   12.5226    1.3370   -0.0608 C   0  0  0  0  0  0  0  0  0 31  0  0
   11.7116   -0.6975    0.4682 C   0  0  0  0  0  0  0  0  0 32  0  0
   13.7120    0.3924   -0.3452 C   0  0  0  0  0  0  0  0  0 33  0  0
   13.1263   -1.0141   -0.0420 C   0  0  0  0  0  0  0  0  0 34  0  0
   18.8415    0.5128   -0.0548 S   0  0  0  0  0  0  0  0  0 35  0  0
   19.0103    1.9631    1.0149 C   0  0  0  0  0  0  0  0  0 36  0  0
   18.8079   -0.8938    0.8991 O   0  0  0  0  0  0  0  0  0 37  0  0
   17.5525    0.6167   -0.8479 O   0  0  0  0  0  0  0  0  0 38  0  0
   20.0193    0.4487   -1.0088 O   0  0  0  0  0  0  0  0  0 39  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  2  0
  9 17  1  0
 11 18  2  0
 12 19  1  0
 14 20  2  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 21 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 35 36  1  0
 35 37  1  0
 35 38  2  0
 35 39  2  0
  7 13  1  0
 15 20  1  0
 19 23  2  0
 22 24  1  0
 33 34  1  0
M  END
> <Name>
Trioxifene Mesylate

> <cas_rn>
68307-81-3

> <Molecular_Weight>
549.694

> <Molecular_Formula>
C31H35NO6S

> <activityclass>
EstrogenAntagonist

$$$$
Nitromifene
  SciTegic09262222193D

 33 36  0  0  0  0            999 V2000
    2.6014   -1.5256   -0.0098 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.6719   -2.9226   -0.0170 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.1746   -0.7708    0.0127 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.8933   -0.5912   -0.0375 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.9623   -3.8277    0.1114 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.4773   -3.7241   -0.1666 N   0  3  0  0  0  0  0  0  0  6  0  0
    1.0681    0.5064   -0.3716 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.0950   -1.4311    0.4542 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.9056    0.6098    0.5564 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.1328   -0.9929   -0.7403 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.9358   -5.0448   -0.4418 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.1989   -3.4525    0.8520 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.6599   -3.4422   -0.9620 O   0  0  0  0  0  0  0  0  0 13  0  0
    1.3698   -4.9046    0.4424 O   0  5  0  0  0  0  0  0  0 14  0  0
   -0.2207    1.2115   -0.3942 C   0  0  0  0  0  0  0  0  0 15  0  0
   -1.2707   -0.7936    0.4238 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.1162    1.4487    0.5746 C   0  0  0  0  0  0  0  0  0 17  0  0
    6.2324   -0.2458   -0.7114 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.0866   -5.9511   -0.3718 C   0  0  0  0  0  0  0  0  0 19  0  0
    6.2473   -4.2750    0.9092 C   0  0  0  0  0  0  0  0  0 20  0  0
   -1.3409    0.5953   -0.0304 C   0  0  0  0  0  0  0  0  0 21  0  0
    6.2348    1.0256   -0.0080 C   0  0  0  0  0  0  0  0  0 22  0  0
    6.1933   -5.5795    0.2630 C   0  0  0  0  0  0  0  0  0 23  0  0
   -2.5650    1.2987   -0.1123 O   0  0  0  0  0  0  0  0  0 24  0  0
    7.4051    1.7978    0.0730 O   0  0  0  0  0  0  0  0  0 25  0  0
   -3.7119    0.5114    0.2616 C   0  0  0  0  0  0  0  0  0 26  0  0
    8.5057    1.1321   -0.5695 C   0  0  0  0  0  0  0  0  0 27  0  0
   -4.9776    1.3822    0.0331 C   0  0  0  0  0  0  0  0  0 28  0  0
   -6.2192    0.6476    0.3529 N   0  0  0  0  0  0  0  0  0 29  0  0
   -7.4019    1.4600    0.0666 C   0  0  0  0  0  0  0  0  0 30  0  0
   -6.4408   -0.4892   -0.5364 C   0  0  0  0  0  0  0  0  0 31  0  0
   -8.5479    0.4378    0.2327 C   0  0  0  0  0  0  0  0  0 32  0  0
   -7.8715   -0.9119   -0.1381 C   0  0  0  0  0  0  0  0  0 33  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 11 19  1  0
 12 20  2  0
 15 21  2  0
 17 22  2  0
 19 23  2  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 32 33  1  0
M  CHG  2   6   1  14  -1
M  END
> <Name>
Nitromifene

> <cas_rn>
10448-84-7

> <Molecular_Weight>
444.535

> <Molecular_Formula>
C27H28N2O4

> <activityclass>
EstrogenAntagonist

$$$$
Levormeloxifene
  SciTegic09262222193D

 34 38  0  0  0  0            999 V2000
    1.4083   -0.8680   -0.4591 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.3941    0.6729   -0.1834 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1527   -1.5440    0.3465 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.8608   -1.4441   -0.1670 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.1285    1.3338    0.1811 C   0  0  0  0  0  0  0  0  0  5  0  0
    2.4797    1.4346   -0.3327 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.0529   -3.1439    0.0247 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.1910   -0.6914    0.0182 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.1114   -2.2847    1.0166 C   0  0  0  0  0  0  0  0  0  9  0  0
    3.8799   -1.2183   -1.0113 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.0221    0.6565    0.3173 O   0  0  0  0  0  0  0  0  0 11  0  0
    0.0833    2.6550    0.3620 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.4197    2.8917   -0.1317 C   0  0  0  0  0  0  0  0  0 13  0  0
   -1.3005   -3.8821    0.3874 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.8974   -3.8620   -0.5807 C   0  0  0  0  0  0  0  0  0 15  0  0
   -2.4457   -1.0724    0.8493 C   0  0  0  0  0  0  0  0  0 16  0  0
   -1.5538   -0.8068   -1.4836 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.3123   -2.8204    1.2278 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.2282   -1.7693   -0.7440 C   0  0  0  0  0  0  0  0  0 19  0  0
    1.2670    3.4720    0.1980 C   0  0  0  0  0  0  0  0  0 20  0  0
   -1.4649   -5.1741    0.1160 C   0  0  0  0  0  0  0  0  0 21  0  0
    0.7255   -5.2974   -0.8559 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.4260   -2.5464    0.3222 C   0  0  0  0  0  0  0  0  0 23  0  0
    1.1647    4.8674    0.3734 O   0  0  0  0  0  0  0  0  0 24  0  0
   -0.4029   -5.9190   -0.5278 C   0  0  0  0  0  0  0  0  0 25  0  0
    6.6849   -3.1039    0.6274 O   0  0  0  0  0  0  0  0  0 26  0  0
    2.4181    5.5260    0.1453 C   0  0  0  0  0  0  0  0  0 27  0  0
    7.7539   -2.6789   -0.2318 C   0  0  0  0  0  0  0  0  0 28  0  0
    9.0075   -3.4933    0.1748 C   0  0  0  0  0  0  0  0  0 29  0  0
   10.2470   -2.8773   -0.3222 N   0  0  0  0  0  0  0  0  0 30  0  0
   11.4158   -3.6565    0.0781 C   0  0  0  0  0  0  0  0  0 31  0  0
   10.5044   -1.6186    0.3826 C   0  0  0  0  0  0  0  0  0 32  0  0
   12.5659   -2.7035   -0.2976 C   0  0  0  0  0  0  0  0  0 33  0  0
   11.9622   -1.3001   -0.0170 C   0  0  0  0  0  0  0  0  0 34  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  0
  8 17  1  0
  9 18  2  0
 10 19  1  0
 12 20  1  0
 14 21  2  0
 15 22  1  0
 18 23  1  0
 20 24  1  0
 21 25  1  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
  8 11  1  0
 13 20  2  0
 19 23  2  0
 22 25  2  0
 33 34  1  0
M  END
> <Name>
Levormeloxifene

> <cas_rn>
78994-23-7

> <Molecular_Weight>
457.617

> <Molecular_Formula>
C30H35NO3

> <activityclass>
EstrogenAntagonist

$$$$
Raloxifene Hydorchloride
  SciTegic09262222193D

 35 38  0  0  0  0            999 V2000
    2.9882   -1.0359   -0.1049 C   0  0  0  0  0  0  0  0  0  1  0  0
    3.7652    0.1075   -0.0648 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.4962   -0.6415   -0.0337 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.3921   -2.5360   -0.2275 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.2473    0.3364   -0.2092 C   0  0  0  0  0  0  0  0  0  5  0  0
    2.7450    1.4332    0.1339 S   0  0  0  0  0  0  0  0  0  6  0  0
    1.2945    0.6586    0.0829 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.3568   -1.5523   -0.0908 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.7213   -3.1349    0.1458 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.5445   -3.3211   -0.6724 O   0  0  0  0  0  0  0  0  0 10  0  0
    6.1250   -0.5216   -1.0325 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.7789    1.3990    0.3959 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.0228    1.2570    0.1421 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.8761   -1.0326   -0.0372 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.5130   -2.5731    1.0622 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.1772   -4.3571   -0.5370 C   0  0  0  0  0  0  0  0  0 16  0  0
    7.4340   -0.2940   -1.0964 C   0  0  0  0  0  0  0  0  0 17  0  0
    7.2231    1.6445    0.3281 C   0  0  0  0  0  0  0  0  0 18  0  0
   -1.0772    0.4412    0.0785 C   0  0  0  0  0  0  0  0  0 19  0  0
    6.8537   -3.0882    1.3000 C   0  0  0  0  0  0  0  0  0 20  0  0
    6.4098   -4.8271   -0.3260 C   0  0  0  0  0  0  0  0  0 21  0  0
    8.0117    0.8264   -0.3657 C   0  0  0  0  0  0  0  0  0 22  0  0
   -2.3649    0.9691    0.1190 O   0  0  0  0  0  0  0  0  0 23  0  0
    7.3038   -4.1354    0.6177 C   0  0  0  0  0  0  0  0  0 24  0  0
    9.3849    1.0418   -0.3978 O   0  0  0  0  0  0  0  0  0 25  0  0
    8.6362   -4.5240    0.8092 O   0  0  0  0  0  0  0  0  0 26  0  0
    9.0385   -5.6515    0.0273 C   0  0  0  0  0  0  0  0  0 27  0  0
   10.5600   -5.8197    0.2553 C   0  0  0  0  0  0  0  0  0 28  0  0
   11.0649   -7.0850   -0.2939 N   0  0  0  0  0  0  0  0  0 29  0  0
   12.5239   -7.1469   -0.0231 C   0  0  0  0  0  0  0  0  0 30  0  0
   10.3698   -8.1950    0.4015 C   0  0  0  0  0  0  0  0  0 31  0  0
   13.1112   -8.4843   -0.5179 C   0  0  0  0  0  0  0  0  0 32  0  0
   10.9000   -9.5561   -0.0859 C   0  0  0  0  0  0  0  0  0 33  0  0
   12.4049   -9.6370    0.2132 C   0  0  0  0  0  0  0  0  0 34  0  0
   16.6828   -4.3443   -0.0007 Cl  0  0  0  0  0  0  0  0  0 35  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 19 23  1  0
 20 24  2  0
 22 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
  6  7  1  0
 14 19  1  0
 18 22  2  0
 21 24  1  0
 33 34  1  0
M  END
> <Name>
Raloxifene Hydorchloride

> <cas_rn>
82640-04-8

> <Molecular_Weight>
510.058

> <Molecular_Formula>
C28H28NO4SCl

> <activityclass>
EstrogenAntagonist

$$$$
Raloxifene
  SciTegic09262222193D

 34 38  0  0  0  0            999 V2000
    3.0132   -1.0393    0.1048 C   0  0  0  0  0  0  0  0  0  1  0  0
    3.7892    0.1027    0.0653 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5205   -0.6466    0.0338 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.4160   -2.5405    0.2287 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.2718    0.3327    0.2095 C   0  0  0  0  0  0  0  0  0  5  0  0
    2.7693    1.4289   -0.1342 S   0  0  0  0  0  0  0  0  0  6  0  0
    1.3189    0.6545   -0.0834 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.3814   -1.5568    0.0908 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.7458   -3.1383   -0.1459 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.5696   -3.3248    0.6737 O   0  0  0  0  0  0  0  0  0 10  0  0
    6.1493   -0.5262    1.0327 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.8033    1.3951   -0.3946 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.0014    1.2522   -0.1429 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.8515   -1.0375    0.0370 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.5364   -2.5771   -1.0625 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.2020   -4.3605    0.5375 C   0  0  0  0  0  0  0  0  0 16  0  0
    7.4584   -0.2983    1.0970 C   0  0  0  0  0  0  0  0  0 17  0  0
    7.2475    1.6410   -0.3264 C   0  0  0  0  0  0  0  0  0 18  0  0
   -1.0528    0.4364   -0.0792 C   0  0  0  0  0  0  0  0  0 19  0  0
    6.8772   -3.0917   -1.3013 C   0  0  0  0  0  0  0  0  0 20  0  0
    6.4347   -4.8301    0.3257 C   0  0  0  0  0  0  0  0  0 21  0  0
    8.0360    0.8225    0.3672 C   0  0  0  0  0  0  0  0  0 22  0  0
   -2.3406    0.9639   -0.1201 O   0  0  0  0  0  0  0  0  0 23  0  0
    7.3279   -4.1386   -0.6187 C   0  0  0  0  0  0  0  0  0 24  0  0
    9.4092    1.0382    0.3999 O   0  0  0  0  0  0  0  0  0 25  0  0
    8.6601   -4.5270   -0.8107 O   0  0  0  0  0  0  0  0  0 26  0  0
    9.0623   -5.6542   -0.0284 C   0  0  0  0  0  0  0  0  0 27  0  0
   10.5837   -5.8230   -0.2562 C   0  0  0  0  0  0  0  0  0 28  0  0
   11.0874   -7.0885    0.2935 N   0  0  0  0  0  0  0  0  0 29  0  0
   12.5463   -7.1516    0.0231 C   0  0  0  0  0  0  0  0  0 30  0  0
   10.3918   -8.1981   -0.4020 C   0  0  0  0  0  0  0  0  0 31  0  0
   13.1325   -8.4893    0.5184 C   0  0  0  0  0  0  0  0  0 32  0  0
   10.9208   -9.5595    0.0858 C   0  0  0  0  0  0  0  0  0 33  0  0
   12.4257   -9.6416   -0.2127 C   0  0  0  0  0  0  0  0  0 34  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 19 23  1  0
 20 24  2  0
 22 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
  6  7  1  0
 14 19  1  0
 18 22  2  0
 21 24  1  0
 33 34  1  0
M  END
> <Name>
Raloxifene

> <cas_rn>
84449-90-1

> <Molecular_Weight>
473.597

> <Molecular_Formula>
C28H27NO4S

> <activityclass>
EstrogenAntagonist

$$$$
(p-2-Diethylaminoethoxyphenyl)-1-phenyl-2-p-anisylethanol
  SciTegic09262222193D

 31 33  0  0  0  0            999 V2000
    2.4772   -1.8073   -0.3740 C   0  0  2  0  0  0  0  0  0  1  0  0
    1.1379   -0.9449   -0.1928 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.2670   -3.3873   -0.1069 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.6480   -1.0557    0.4740 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.9161   -1.6555   -1.7177 O   0  0  0  0  0  0  0  0  0  5  0  0
    1.2438    0.5420   -0.0994 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.0625   -1.4784   -0.1882 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.0252   -4.2651   -0.8031 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.2451   -3.9696    0.7988 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.1644   -1.5081    0.3539 C   0  0  0  0  0  0  0  0  0 10  0  0
    0.1276    1.2828    0.0014 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.2845   -0.6845   -0.0523 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.8745   -5.7085   -0.6345 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.0774   -5.2837    0.9103 C   0  0  0  0  0  0  0  0  0 14  0  0
    6.1384   -0.6728    0.7350 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.5581   -2.8142   -0.1485 C   0  0  0  0  0  0  0  0  0 16  0  0
   -1.2002    0.6536    0.0354 C   0  0  0  0  0  0  0  0  0 17  0  0
    1.9423   -6.1998    0.1698 C   0  0  0  0  0  0  0  0  0 18  0  0
    7.5692   -1.0867    0.6467 C   0  0  0  0  0  0  0  0  0 19  0  0
    6.8277   -3.1977   -0.2186 C   0  0  0  0  0  0  0  0  0 20  0  0
   -2.3842    1.4278    0.1476 O   0  0  0  0  0  0  0  0  0 21  0  0
    7.8872   -2.3030    0.1971 C   0  0  0  0  0  0  0  0  0 22  0  0
   -3.5817    0.6026    0.2196 C   0  0  0  0  0  0  0  0  0 23  0  0
    9.2312   -2.7205    0.1321 O   0  0  0  0  0  0  0  0  0 24  0  0
   -4.8498    1.4901    0.0840 C   0  0  0  0  0  0  0  0  0 25  0  0
    9.3234   -4.0763   -0.3562 C   0  0  0  0  0  0  0  0  0 26  0  0
   -6.1085    0.7239    0.3170 N   0  0  0  0  0  0  0  0  0 27  0  0
   -7.2303    1.7310    0.1080 C   0  0  0  0  0  0  0  0  0 28  0  0
   -6.1347   -0.4608   -0.6339 C   0  0  0  0  0  0  0  0  0 29  0  0
   -8.6587    1.2925    0.5343 C   0  0  0  0  0  0  0  0  0 30  0  0
   -7.2255   -1.5358   -0.3415 C   0  0  0  0  0  0  0  0  0 31  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 10 16  1  0
 11 17  1  0
 13 18  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 19 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 12 17  2  0
 14 18  1  0
 20 22  1  0
M  END
> <Name>
(p-2-Diethylaminoethoxyphenyl)-1-phenyl-2-p-anisylethanol

> <cas_rn>
67-98-1

> <nsc>
19857

> <Molecular_Weight>
419.568

> <Molecular_Formula>
C27H33NO3

> <activityclass>
EstrogenAntagonist

$$$$
FLURAZEPAM
  SciTegic09262222193D

 27 29  0  0  0  0            999 V2000
   -2.9877   -0.9041    0.0567 C   0  0  0  0  0  0  0  0  0  1  0  0
   -3.0720   -2.2169   -0.0194 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.8701   -3.0081   -0.0515 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.6836   -0.2865    0.1127 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.6309   -2.5028   -0.0126 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.5403   -0.9844    0.0798 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.6270   -0.1635    0.1854 N   0  0  0  0  0  0  0  0  0  7  0  0
    0.5606   -3.5046   -0.0431 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.9981   -0.6008    0.1227 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.7848   -3.1787   -0.1077 N   0  0  0  0  0  0  0  0  0 10  0  0
    2.5126   -1.9590   -0.1805 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.3970   -5.0728   -0.0213 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.7830   -5.7078    0.0126 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.8816   -7.1643    0.0258 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.2170   -7.9081    0.0062 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.5208   -7.2658   -0.0258 C   0  0  0  0  0  0  0  0  0 16  0  0
    1.6274   -5.9378   -0.0394 C   0  0  0  0  0  0  0  0  0 17  0  0
    0.3129    1.2882    0.4218 C   0  0  0  0  0  0  0  0  0 18  0  0
    2.8994    0.2288    0.2739 O   0  0  0  0  0  0  0  0  0 19  0  0
   -4.6153   -2.9921   -0.0745 Cl  0  0  0  0  0  0  0  0  0 20  0  0
    1.2851    2.3471   -0.1851 C   0  0  0  0  0  0  0  0  0 21  0  0
    0.8465    3.7096    0.1672 N   0  0  0  0  0  0  0  0  0 22  0  0
   -0.4999    3.9213   -0.5040 C   0  0  0  0  0  0  0  0  0 23  0  0
   -1.2762    5.2034   -0.0989 C   0  0  0  0  0  0  0  0  0 24  0  0
    1.9450    4.6405   -0.2975 C   0  0  0  0  0  0  0  0  0 25  0  0
    1.8796    6.0902    0.2578 C   0  0  0  0  0  0  0  0  0 26  0  0
    2.8572   -5.4047   -0.0651 F   0  0  0  0  0  0  0  0  0 27  0  0
 12 13  2  0
  3  5  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 12  1  0
  6  4  2  0
  7 18  1  0
  7  9  1  0
  9 19  2  0
  4  1  1  0
  2 20  1  0
  8 10  2  0
 18 21  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
 10 11  1  0
 23 24  1  0
  2  3  1  0
 22 25  1  0
  8 12  1  0
 25 26  1  0
  5  6  1  0
 17 27  1  0
M  END
> <Name>
FLURAZEPAM

> <cas_rn>
17617-23-1

> <Molecular_Weight>
387.887

> <Molecular_Formula>
C21H23N3OFCl

> <activityclass>
Benzodiazepine

> <LogP>
3.54

$$$$
Toremifene
  SciTegic09262222193D

 29 31  0  0  0  0            999 V2000
    2.5896   -1.4755    0.1331 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.6687   -2.8866    0.1757 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.1786   -0.6534    0.1944 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.8523   -0.5493   -0.0494 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.9455   -3.7923    0.2055 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.4199   -3.7919    0.2329 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.1058    0.7224   -0.3697 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.0226   -1.1449    0.6671 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.9330    0.7716    0.6339 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.8694   -0.8784   -0.8512 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.7796   -5.0786   -0.1243 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.3004   -3.3780    0.6429 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.5993   -3.8172   -1.0895 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.0400    1.4002   -0.4326 C   0  0  0  0  0  0  0  0  0 14  0  0
   -1.2417   -0.4085    0.5871 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.9842    1.5734    0.4714 C   0  0  0  0  0  0  0  0  0 16  0  0
    6.0326    0.0007   -1.0196 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.8995   -6.0243   -0.1192 C   0  0  0  0  0  0  0  0  0 18  0  0
    6.3175   -4.2388    0.6546 C   0  0  0  0  0  0  0  0  0 19  0  0
   -0.9453   -4.6138   -0.7598 Cl  0  0  0  0  0  0  0  0  0 20  0  0
   -1.2763    0.8045    0.0452 C   0  0  0  0  0  0  0  0  0 21  0  0
    6.0874    1.1683   -0.3870 C   0  0  0  0  0  0  0  0  0 22  0  0
    6.1121   -5.6217    0.2454 C   0  0  0  0  0  0  0  0  0 23  0  0
   -2.4896    1.5057   -0.1060 O   0  0  0  0  0  0  0  0  0 24  0  0
   -3.6197    0.7302    0.3328 C   0  0  0  0  0  0  0  0  0 25  0  0
   -4.9162    1.5215    0.0429 C   0  0  0  0  0  0  0  0  0 26  0  0
   -6.1048    0.7131    0.3777 N   0  0  0  0  0  0  0  0  0 27  0  0
   -7.3170    1.5100    0.1375 C   0  0  0  0  0  0  0  0  0 28  0  0
   -6.1446   -0.4906   -0.4732 C   0  0  0  0  0  0  0  0  0 29  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  9 16  2  0
 10 17  1  0
 11 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  1  0
 16 22  1  0
 18 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 15 21  2  0
 17 22  2  0
 19 23  1  0
M  END
> <Name>
Toremifene

> <cas_rn>
89778-26-7

> <Molecular_Weight>
405.97

> <Molecular_Formula>
C26H28NOCl

> <activityclass>
EstrogenAntagonist

$$$$
PIMOZIDE
  SciTegic09262222193D

 34 38  0  0  0  0            999 V2000
   -5.0762   -5.3885    0.0968 C   0  0  0  0  0  0  0  0  0  1  0  0
   -5.0656   -6.7095   -0.1315 C   0  0  0  0  0  0  0  0  0  2  0  0
   -3.7885   -7.4326   -0.2597 C   0  0  0  0  0  0  0  0  0  3  0  0
   -3.8038   -4.6454    0.2167 C   0  0  0  0  0  0  0  0  0  4  0  0
   -2.6773   -5.3239    0.0808 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.6660   -6.7238   -0.1520 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.3658   -7.2047   -0.2219 N   0  0  0  0  0  0  0  0  0  7  0  0
   -0.5313   -6.0804   -0.0244 C   0  0  0  0  0  0  0  0  0  8  0  0
   -1.3344   -4.8936    0.1530 N   0  0  0  0  0  0  0  0  0  9  0  0
    0.7044   -6.1565   -0.0062 O   0  0  0  0  0  0  0  0  0 10  0  0
   -0.8406   -3.5054    0.4268 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.6505   -3.3817    0.1506 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.1181   -2.0006    0.5599 C   0  0  0  0  0  0  0  0  0 13  0  0
    0.4528   -0.9405   -0.2378 N   0  0  0  0  0  0  0  0  0 14  0  0
   -1.0026   -0.9963    0.0499 C   0  0  0  0  0  0  0  0  0 15  0  0
   -1.5742   -2.3834   -0.3615 C   0  0  0  0  0  0  0  0  0 16  0  0
    0.9864    0.4492    0.0843 C   0  0  0  0  0  0  0  0  0 17  0  0
    2.4547    0.7724   -0.4602 C   0  0  0  0  0  0  0  0  0 18  0  0
    3.6056   -0.0348    0.2362 C   0  0  0  0  0  0  0  0  0 19  0  0
    5.0447    0.1625   -0.3294 C   0  0  0  0  0  0  0  0  0 20  0  0
    5.8787   -1.1465   -0.1544 C   0  0  0  0  0  0  0  0  0 21  0  0
    5.7170    1.5845   -0.1899 C   0  0  0  0  0  0  0  0  0 22  0  0
    7.0195    1.7706   -0.4131 C   0  0  0  0  0  0  0  0  0 23  0  0
    7.6348    3.0873   -0.2698 C   0  0  0  0  0  0  0  0  0 24  0  0
    6.8952    4.1330    0.0840 C   0  0  0  0  0  0  0  0  0 25  0  0
    5.4693    3.9620    0.3270 C   0  0  0  0  0  0  0  0  0 26  0  0
    4.9121    2.7600    0.2004 C   0  0  0  0  0  0  0  0  0 27  0  0
    5.2073   -2.2708    0.1084 C   0  0  0  0  0  0  0  0  0 28  0  0
    5.9057   -3.5489    0.2636 C   0  0  0  0  0  0  0  0  0 29  0  0
    7.2285   -3.6052    0.1362 C   0  0  0  0  0  0  0  0  0 30  0  0
    7.9822   -2.3900   -0.1577 C   0  0  0  0  0  0  0  0  0 31  0  0
    7.3477   -1.2274   -0.2969 C   0  0  0  0  0  0  0  0  0 32  0  0
    7.4602    5.3400    0.2175 F   0  0  0  0  0  0  0  0  0 33  0  0
    7.8681   -4.7755    0.2759 F   0  0  0  0  0  0  0  0  0 34  0  0
 15 16  1  0
  6  7  1  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 20 22  1  0
  5  6  1  0
 22 23  2  0
  9 11  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 22  1  0
  3  6  2  0
 21 28  2  0
  1  2  2  0
 28 29  1  0
  5  4  2  0
 29 30  2  0
 11 16  1  0
 30 31  1  0
 12 13  1  0
 31 32  2  0
 32 21  1  0
 13 14  1  0
 25 33  1  0
 14 15  1  0
 30 34  1  0
M  END
> <Name>
PIMOZIDE

> <cas_rn>
2062-78-4

> <nsc>
170984

> <Molecular_Weight>
461.557

> <Molecular_Formula>
C28H29N3OF2

> <activityclass>
Antipsychotic

> <LogP>
6.3

$$$$
Ametik hydrochloride
  SciTegic09262222193D

 28 29  0  0  0  0            999 V2000
    2.3597   -1.7629   -0.0018 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.3287   -3.0968   -0.0008 N   0  0  0  0  0  0  0  0  0  2  0  0
    3.4592   -1.1944    0.0151 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.1494   -0.9372   -0.0115 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.6097   -3.7552    0.0307 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.2820    0.3830   -0.0077 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.1796   -1.5390   -0.0144 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.5718   -5.2650    0.0222 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.1124    1.2598   -0.0072 C   0  0  0  0  0  0  0  0  0  9  0  0
   -1.2771   -0.7722   -0.0125 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.7263   -5.9118    0.1575 C   0  0  0  0  0  0  0  0  0 11  0  0
    2.3190   -6.0282   -0.1324 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.2667    2.6555   -0.0034 O   0  0  0  0  0  0  0  0  0 13  0  0
   -1.1185    0.7481   -0.0086 C   0  0  0  0  0  0  0  0  0 14  0  0
   -2.5431   -1.4055   -0.0136 O   0  0  0  0  0  0  0  0  0 15  0  0
    4.7696   -7.3632    0.1583 C   0  0  0  0  0  0  0  0  0 16  0  0
    2.3571   -7.3674   -0.1377 C   0  0  0  0  0  0  0  0  0 17  0  0
    1.6534    3.0244   -0.0013 C   0  0  0  0  0  0  0  0  0 18  0  0
   -2.1911    1.7113   -0.0054 O   0  0  0  0  0  0  0  0  0 19  0  0
   -2.4277   -2.8381   -0.0162 C   0  0  0  0  0  0  0  0  0 20  0  0
    3.6535   -8.0704    0.0176 C   0  0  0  0  0  0  0  0  0 21  0  0
   -3.5278    1.2072   -0.0051 C   0  0  0  0  0  0  0  0  0 22  0  0
    3.7558   -9.4720    0.0238 O   0  0  0  0  0  0  0  0  0 23  0  0
    2.5060  -10.1413   -0.1525 C   0  0  0  0  0  0  0  0  0 24  0  0
    2.7838  -11.6634   -0.0785 C   0  0  0  0  0  0  0  0  0 25  0  0
    1.5569  -12.4464   -0.3055 N   0  0  0  0  0  0  0  0  0 26  0  0
    1.8807  -13.8799   -0.2203 C   0  0  0  0  0  0  0  0  0 27  0  0
    0.5474  -12.1156    0.7112 C   0  0  0  0  0  0  0  0  0 28  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 10 14  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 17 21  1  0
 19 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Name>
Ametik hydrochloride

> <cas_rn>
554-92-7

> <nsc>
37882

> <Molecular_Weight>
388.469

> <Molecular_Formula>
C21H28N2O5

$$$$
Tamoxifen
  SciTegic09262222193D

 28 30  0  0  0  0            999 V2000
    2.4262   -1.4919   -0.0328 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.4226   -2.9085   -0.0347 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.0955   -0.5995    0.0435 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.7988   -0.6248   -0.1095 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.2092   -3.9030   -0.1149 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.7136   -3.7548    0.0259 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.0376    0.7517   -0.5806 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.0181   -1.0120    0.6527 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.8489    0.7582    0.4399 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.9364   -1.0728   -0.6668 C   0  0  0  0  0  0  0  0  0 10  0  0
    1.4610   -5.3071    0.2739 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.0083   -3.6153   -0.5820 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.4005   -3.6900    1.4207 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.0845    1.4724   -0.5846 C   0  0  0  0  0  0  0  0  0 14  0  0
   -1.2605   -0.2413    0.6194 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.9567    1.4971    0.3868 C   0  0  0  0  0  0  0  0  0 16  0  0
    6.1558   -0.2627   -0.7220 C   0  0  0  0  0  0  0  0  0 17  0  0
    0.4978   -6.2258    0.2177 C   0  0  0  0  0  0  0  0  0 18  0  0
   -1.0717   -4.6177   -0.6383 C   0  0  0  0  0  0  0  0  0 19  0  0
   -1.3020    0.9388    0.0103 C   0  0  0  0  0  0  0  0  0 20  0  0
    6.1657    0.9650   -0.2180 C   0  0  0  0  0  0  0  0  0 21  0  0
   -0.8326   -5.8642   -0.2481 C   0  0  0  0  0  0  0  0  0 22  0  0
   -2.5132    1.6496   -0.1187 O   0  0  0  0  0  0  0  0  0 23  0  0
   -3.6274    0.8934    0.3957 C   0  0  0  0  0  0  0  0  0 24  0  0
   -4.9455    1.6281    0.0544 C   0  0  0  0  0  0  0  0  0 25  0  0
   -6.1110    0.7889    0.4027 N   0  0  0  0  0  0  0  0  0 26  0  0
   -7.3481    1.5317    0.1200 C   0  0  0  0  0  0  0  0  0 27  0  0
   -6.0962   -0.4418   -0.4123 C   0  0  0  0  0  0  0  0  0 28  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  9 16  2  0
 10 17  1  0
 11 18  2  0
 12 19  1  0
 14 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 15 20  2  0
 17 21  2  0
 19 22  2  0
M  END
> <Name>
Tamoxifen

> <cas_rn>
10540-29-1

> <Molecular_Weight>
371.525

> <Molecular_Formula>
C26H29NO

> <activityclass>
EstrogenAntagonist

$$$$
Enclomiphene
  SciTegic09262222193D

 29 31  0  0  0  0            999 V2000
    2.3385   -1.4780    0.0485 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.0000   -0.5831    0.0528 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.7530   -0.6923    0.0407 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.3335   -2.8893    0.0696 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.9497    0.7900   -0.5248 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.1317   -1.0191    0.6025 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.8321    0.7859    0.1859 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.9227   -1.3185   -0.0998 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.1603   -3.9015   -0.0430 C   0  0  0  0  0  0  0  0  0  9  0  0
    3.8035   -3.8124    0.2034 Cl  0  0  0  0  0  0  0  0  0 10  0  0
   -0.1818    1.4982   -0.5437 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.3787   -0.2686    0.5567 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.9963    1.4362    0.1674 C   0  0  0  0  0  0  0  0  0 13  0  0
    6.2066   -0.6129   -0.1134 C   0  0  0  0  0  0  0  0  0 14  0  0
    1.4700   -5.2883    0.3437 C   0  0  0  0  0  0  0  0  0 15  0  0
   -0.0531   -3.6613   -0.5403 C   0  0  0  0  0  0  0  0  0 16  0  0
   -1.4142    0.9314   -0.0074 C   0  0  0  0  0  0  0  0  0 17  0  0
    6.2413    0.7074    0.0115 C   0  0  0  0  0  0  0  0  0 18  0  0
    0.5521   -6.2501    0.2514 C   0  0  0  0  0  0  0  0  0 19  0  0
   -1.0694   -4.7075   -0.6337 C   0  0  0  0  0  0  0  0  0 20  0  0
   -2.6290    1.6319   -0.1392 O   0  0  0  0  0  0  0  0  0 21  0  0
   -0.7819   -5.9459   -0.2493 C   0  0  0  0  0  0  0  0  0 22  0  0
   -3.7540    0.8566    0.3356 C   0  0  0  0  0  0  0  0  0 23  0  0
   -5.0580    1.6022   -0.0364 C   0  0  0  0  0  0  0  0  0 24  0  0
   -6.2665    0.8146    0.3035 N   0  0  0  0  0  0  0  0  0 25  0  0
   -7.4362    1.7153   -0.0422 C   0  0  0  0  0  0  0  0  0 26  0  0
   -6.2016   -0.4740   -0.5080 C   0  0  0  0  0  0  0  0  0 27  0  0
   -8.8283    1.2657    0.4778 C   0  0  0  0  0  0  0  0  0 28  0  0
   -7.2651   -1.5585   -0.1692 C   0  0  0  0  0  0  0  0  0 29  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
  9 16  2  0
 11 17  1  0
 13 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 12 17  2  0
 14 18  2  0
 20 22  2  0
M  END
> <Name>
Enclomiphene

> <cas_rn>
15690-57-0

> <Molecular_Weight>
405.97

> <Molecular_Formula>
C26H28NOCl

> <activityclass>
EstrogenAntagonist

$$$$
Clomiphene
  SciTegic09262222193D

 29 31  0  0  0  0            999 V2000
    2.7170   -1.4659    0.0109 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.2401   -0.7738    0.0169 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.9771   -0.4455   -0.0418 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.8201   -2.8663    0.0126 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.0696    0.6671   -0.2724 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.1030   -1.4471    0.2509 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.8878    0.9492    0.4824 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.1437   -0.7722   -0.6001 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.0526   -3.8162    0.0769 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.3996   -3.8692   -0.0543 Cl  0  0  0  0  0  0  0  0  0 10  0  0
   -0.1183    1.2614   -0.2920 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.2303   -0.7901    0.2281 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.9074    1.8031    0.4084 C   0  0  0  0  0  0  0  0  0 13  0  0
    6.2767    0.1580   -0.6666 C   0  0  0  0  0  0  0  0  0 14  0  0
    3.7702   -5.2426   -0.1767 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.3061   -3.4900    0.3961 C   0  0  0  0  0  0  0  0  0 16  0  0
   -1.3238    0.5119   -0.0343 C   0  0  0  0  0  0  0  0  0 17  0  0
    6.1621    1.3896   -0.1862 C   0  0  0  0  0  0  0  0  0 18  0  0
    4.7342   -6.1613   -0.1283 C   0  0  0  0  0  0  0  0  0 19  0  0
    6.3735   -4.4958    0.4425 C   0  0  0  0  0  0  0  0  0 20  0  0
   -2.5545    1.1959   -0.0842 O   0  0  0  0  0  0  0  0  0 21  0  0
    6.1006   -5.7711    0.1877 C   0  0  0  0  0  0  0  0  0 22  0  0
   -3.7057    0.3844    0.1842 C   0  0  0  0  0  0  0  0  0 23  0  0
   -4.9444    1.2936   -0.0308 C   0  0  0  0  0  0  0  0  0 24  0  0
   -6.2151    0.6067    0.2684 N   0  0  0  0  0  0  0  0  0 25  0  0
   -7.2919    1.6504    0.0206 C   0  0  0  0  0  0  0  0  0 26  0  0
   -6.2957   -0.6115   -0.6296 C   0  0  0  0  0  0  0  0  0 27  0  0
   -8.7268    1.2971    0.4949 C   0  0  0  0  0  0  0  0  0 28  0  0
   -7.4211   -1.6265   -0.2854 C   0  0  0  0  0  0  0  0  0 29  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
  9 16  2  0
 11 17  1  0
 13 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 12 17  2  0
 14 18  2  0
 20 22  2  0
M  END
> <Name>
Clomiphene

> <cas_rn>
911-45-5

> <Molecular_Weight>
405.97

> <Molecular_Formula>
C26H28NOCl

> <activityclass>
EstrogenAntagonist

$$$$
Acrichine
  SciTegic09262222193D

 28 30  0  0  0  0            999 V2000
    2.5086   -1.6310   -0.1787 N   0  0  0  0  0  0  0  0  0  1  0  0
    2.6564   -3.0907   -0.0074 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.2317   -0.8742   -0.1271 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.0834   -3.6210   -0.2581 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.2816   -3.5042    1.4438 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.3020    0.4629   -0.0481 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.1854   -1.4776   -0.1537 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.9850   -5.1762   -0.2300 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.0839    1.2574    0.0368 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.5915    1.1619   -0.0381 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.2341   -0.6582   -0.0565 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.4596   -2.9272   -0.2970 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.3614   -5.8558   -0.0545 C   0  0  0  0  0  0  0  0  0 13  0  0
   -1.0632    0.7183    0.0418 N   0  0  0  0  0  0  0  0  0 14  0  0
    0.1849    2.7025    0.1257 C   0  0  0  0  0  0  0  0  0 15  0  0
    2.6284    2.4999    0.0367 C   0  0  0  0  0  0  0  0  0 16  0  0
   -2.6021   -1.1918   -0.0560 C   0  0  0  0  0  0  0  0  0 17  0  0
   -1.6988   -3.4043   -0.2983 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.2518   -7.3261   -0.2830 N   0  0  0  0  0  0  0  0  0 19  0  0
    1.3780    3.2899    0.1225 C   0  0  0  0  0  0  0  0  0 20  0  0
    3.8686    3.1593    0.0306 O   0  0  0  0  0  0  0  0  0 21  0  0
   -2.8184   -2.4994   -0.1640 C   0  0  0  0  0  0  0  0  0 22  0  0
    6.6141   -7.8967    0.0725 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.0990   -7.8737    0.5424 C   0  0  0  0  0  0  0  0  0 24  0  0
    3.6935    4.5864    0.1090 C   0  0  0  0  0  0  0  0  0 25  0  0
   -4.4292   -3.1197   -0.1430 Cl  0  0  0  0  0  0  0  0  0 26  0  0
    6.8685   -9.3813   -0.3015 C   0  0  0  0  0  0  0  0  0 27  0  0
    3.6049   -9.2947    0.1285 C   0  0  0  0  0  0  0  0  0 28  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 11 14  1  0
 12 18  2  0
 13 19  1  0
 15 20  2  0
 16 21  1  0
 16 20  1  0
 17 22  2  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
M  END
> <Name>
Acrichine

> <cas_rn>
69-05-6

> <nsc>
14229

> <Molecular_Weight>
399.967

> <Molecular_Formula>
C23H30N3OCl

$$$$
QUAZEPAM
  SciTegic09262222193D

 25 27  0  0  0  0            999 V2000
   -2.9298   -0.4897   -0.0529 C   0  0  0  0  0  0  0  0  0  1  0  0
   -3.0562   -1.7995   -0.0319 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.8791   -2.6272   -0.0189 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.6083    0.0846   -0.0601 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.6239   -2.1624   -0.0259 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.4816   -0.6443   -0.0476 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.7110    0.1672   -0.0526 N   0  0  0  0  0  0  0  0  0  7  0  0
    0.5279   -3.2037   -0.0074 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.0942   -0.3371   -0.0522 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.7618   -2.9267   -0.0045 N   0  0  0  0  0  0  0  0  0 10  0  0
    2.5492   -1.7491   -0.0162 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.3097   -4.7652    0.0096 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.8897   -5.3617    0.0036 C   0  0  0  0  0  0  0  0  0 13  0  0
   -1.0351   -6.8140    0.0180 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.0393   -7.5925    0.0375 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.3630   -6.9931    0.0449 C   0  0  0  0  0  0  0  0  0 16  0  0
    1.5130   -5.6694    0.0321 C   0  0  0  0  0  0  0  0  0 17  0  0
    3.3260    0.6251   -0.0902 S   0  0  0  0  0  0  0  0  0 18  0  0
   -4.6239   -2.5250   -0.0177 Cl  0  0  0  0  0  0  0  0  0 19  0  0
    0.3394    1.6540   -0.0400 C   0  0  0  0  0  0  0  0  0 20  0  0
    1.3547    2.8326    0.0640 C   0  0  0  0  0  0  0  0  0 21  0  0
    0.6449    4.0143    0.0860 F   0  0  0  0  0  0  0  0  0 22  0  0
    2.1939    2.8566   -1.0322 F   0  0  0  0  0  0  0  0  0 23  0  0
    2.7604   -5.1779    0.0402 F   0  0  0  0  0  0  0  0  0 24  0  0
    2.0799    2.7336    1.2362 F   0  0  0  0  0  0  0  0  0 25  0  0
  8 12  1  0
  5  6  1  0
 12 13  2  0
  3  5  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 12  1  0
  6  4  2  0
  9 18  2  0
  7  9  1  0
  2 19  1  0
  4  1  1  0
  7 20  1  0
  8 10  2  0
 20 21  1  0
 21 22  1  0
  9 11  1  0
 21 23  1  0
 10 11  1  0
 17 24  1  0
  2  3  1  0
 21 25  1  0
M  END
> <Name>
QUAZEPAM

> <cas_rn>
36735-22-5

> <Molecular_Weight>
386.8

> <Molecular_Formula>
C17H11N2F4SCl

> <activityclass>
Benzodiazepine

> <LogP>
4.03

$$$$
HALOPERIDOL
  SciTegic09262222193D

 26 28  0  0  0  0            999 V2000
   -3.8322   -2.5799   -0.2943 C   0  0  0  0  0  0  0  0  0  1  0  0
   -3.8156   -3.8679    0.0406 C   0  0  0  0  0  0  0  0  0  2  0  0
   -2.5404   -4.5333    0.3268 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.4018   -3.8472    0.2524 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.4142   -2.4304   -0.1222 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.5787   -1.8236   -0.3855 C   0  0  0  0  0  0  0  0  0  6  0  0
   -4.9640   -4.5584    0.1175 F   0  0  0  0  0  0  0  0  0  7  0  0
   -0.1572   -1.6734   -0.2280 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.1378   -2.3451    0.1440 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.1639   -0.5001   -0.5972 O   0  0  0  0  0  0  0  0  0 10  0  0
    2.3805   -1.5530   -0.3468 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.5971   -2.2479    0.2931 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.9260   -1.8083   -0.2007 N   0  0  0  0  0  0  0  0  0 13  0  0
    5.8954   -2.5461    0.6340 C   0  0  0  0  0  0  0  0  0 14  0  0
    7.3352   -2.2315    0.2420 C   0  0  0  0  0  0  0  0  0 15  0  0
    7.5766   -0.7268    0.3815 C   0  0  0  0  0  0  0  0  0 16  0  0
    6.5879    0.0451   -0.5169 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.1360   -0.3356   -0.0616 C   0  0  0  0  0  0  0  0  0 18  0  0
    7.3135   -0.2965    1.7170 O   0  0  0  0  0  0  0  0  0 19  0  0
    9.0260   -0.4149    0.0714 C   0  0  0  0  0  0  0  0  0 20  0  0
    9.8752   -1.4209   -0.1444 C   0  0  0  0  0  0  0  0  0 21  0  0
   11.2934   -1.1607   -0.3701 C   0  0  0  0  0  0  0  0  0 22  0  0
   11.7500    0.0882   -0.3467 C   0  0  0  0  0  0  0  0  0 23  0  0
   10.8221    1.2037   -0.1093 C   0  0  0  0  0  0  0  0  0 24  0  0
    9.5238    0.9648    0.0886 C   0  0  0  0  0  0  0  0  0 25  0  0
   13.4353    0.3903   -0.5881 Cl  0  0  0  0  0  0  0  0  0 26  0  0
 12 13  1  0
 13 14  1  0
  1  2  2  0
  2  7  1  0
  3  4  2  0
  5  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  1  0
 16 19  1  0
  4  5  1  0
 16 20  1  0
  8 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
  6  1  1  0
 23 26  1  0
M  END
> <Name>
HALOPERIDOL

> <cas_rn>
52-86-8

> <nsc>
170973

> <Molecular_Weight>
375.873

> <Molecular_Formula>
C21H23NO2FCl

> <activityclass>
Antipsychotic

> <LogP>
3.23

$$$$
THIORIDAZINE
  SciTegic09262222193D

 25 28  0  0  0  0            999 V2000
   -3.3887    1.5655   -0.0711 C   0  0  0  0  0  0  0  0  0  1  0  0
   -3.2657    0.2550    0.1275 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.9328   -0.3502    0.2197 C   0  0  0  0  0  0  0  0  0  3  0  0
   -2.1920    2.3926   -0.1993 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9872    1.8303   -0.1168 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.8369    0.4001    0.1032 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.4641   -0.2339    0.2020 N   0  0  0  0  0  0  0  0  0  7  0  0
    0.3884    2.7384   -0.2591 S   0  0  0  0  0  0  0  0  0  8  0  0
    1.8125    1.8671   -0.1131 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.7733    0.5386    0.0975 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.0782   -0.1461    0.2322 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.2344    0.4940    0.1285 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.2495    1.9250   -0.1060 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.0971    2.5798   -0.2151 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.4071   -1.6962    0.5164 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.7465   -0.4205    0.2662 S   0  0  0  0  0  0  0  0  0 16  0  0
    7.1581    0.6678   -0.0295 C   0  0  0  0  0  0  0  0  0 17  0  0
    1.3827   -2.6501   -0.2654 C   0  0  0  0  0  0  0  0  0 18  0  0
    1.3784   -4.1558    0.1950 C   0  0  0  0  0  0  0  0  0 19  0  0
    0.2218   -5.0089   -0.3471 N   0  0  0  0  0  0  0  0  0 20  0  0
    0.3652   -6.4141    0.1055 C   0  0  0  0  0  0  0  0  0 21  0  0
    1.6919   -7.0197   -0.3852 C   0  0  0  0  0  0  0  0  0 22  0  0
    2.8533   -6.1958    0.1664 C   0  0  0  0  0  0  0  0  0 23  0  0
    2.7049   -4.7528   -0.3231 C   0  0  0  0  0  0  0  0  0 24  0  0
   -1.1237   -4.5681    0.0690 C   0  0  0  0  0  0  0  0  0 25  0  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
 14  9  1  0
  1  2  2  0
  7 15  1  0
  5  8  1  0
 12 16  1  0
  6  7  1  0
 16 17  1  0
  7 10  1  0
 15 18  1  0
  9  8  1  0
 18 19  1  0
 19 20  1  0
  5  4  2  0
  4  1  1  0
  9 10  2  0
  5  6  1  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
M  END
> <Name>
THIORIDAZINE

> <cas_rn>
50-52-2

> <Molecular_Weight>
370.585

> <Molecular_Formula>
C21H26N2S2

> <activityclass>
Antipsychotic

> <LogP>
5.9

$$$$
Aminazin monohydrochloride
  SciTegic09262222193D

 21 23  0  0  0  0            999 V2000
   -3.2347    1.5895    0.0147 C   0  0  0  0  0  0  0  0  0  1  0  0
   -3.2060    0.2823   -0.2289 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.9206   -0.4153   -0.3192 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.9854    2.3160    0.1792 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.8213    1.6690    0.1017 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.7691    0.2274   -0.1497 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.5434   -0.4774   -0.2324 N   0  0  0  0  0  0  0  0  0  7  0  0
    0.6049    2.4820    0.2643 S   0  0  0  0  0  0  0  0  0  8  0  0
    1.9651    1.5256    0.1268 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.8407    0.1970   -0.0949 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.0724   -0.6017   -0.1996 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.2721   -0.0348   -0.0817 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.3840    1.4019    0.1488 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.2860    2.1395    0.2475 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.7033   -0.9947   -0.1948 Cl  0  0  0  0  0  0  0  0  0 15  0  0
    0.5879   -1.9264   -0.5734 C   0  0  0  0  0  0  0  0  0 16  0  0
   -0.1009   -2.8795    0.4809 C   0  0  0  0  0  0  0  0  0 17  0  0
   -0.1921   -4.3660   -0.0150 C   0  0  0  0  0  0  0  0  0 18  0  0
    0.8989   -5.2641    0.4807 N   0  0  0  0  0  0  0  0  0 19  0  0
    2.2454   -4.8605    0.0424 C   0  0  0  0  0  0  0  0  0 20  0  0
    0.6368   -6.6329    0.0061 C   0  0  0  0  0  0  0  0  0 21  0  0
  9 10  2  0
  5  6  1  0
 10 11  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
 14  9  1  0
  1  2  2  0
 12 15  1  0
  5  8  1  0
  7 16  1  0
  6  7  1  0
 16 17  1  0
  7 10  1  0
 17 18  1  0
  9  8  1  0
 18 19  1  0
  5  4  2  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END
> <Name>
Aminazin monohydrochloride

> <cas_rn>
69-09-0

> <nsc>
17479

> <Molecular_Weight>
318.872

> <Molecular_Formula>
C17H19N2SCl

> <activityclass>
Antipsychotic

> <LogP>
5.19

$$$$
