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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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
  SciTegic12222022393D

 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

$$$$
