THIORIDAZINE
  SciTegic09262222253D

 51 54  0  0  1  0            999 V2000
    0.2094    6.8127   -2.9707 C   0  0
    1.3482    6.2545   -2.3478 C   0  0
    1.2822    4.9703   -1.7540 C   0  0
   -1.0006    6.0919   -2.9886 C   0  0
   -1.0346    4.8196   -2.3792 C   0  0
    0.0839    4.1851   -1.7621 C   0  0
    0.0871    2.9091   -1.2061 N   0  0
   -2.5209    4.0460   -2.4043 S   0  0
   -2.4012    2.6934   -1.4217 C   0  0
   -1.1264    2.2937   -0.9089 C   0  0
   -1.1601    1.1577   -0.0353 C   0  0
   -2.3825    0.4985    0.2448 C   0  0
   -3.6171    0.9066   -0.3102 C   0  0
   -3.6218    2.0304   -1.1613 C   0  0
    1.4015    2.2007   -0.9493 C   0  0
   -2.3114   -0.8379    1.3012 S   0  0
   -3.9323   -1.4942    1.4831 C   0  0
    2.0043    2.5115    0.4448 C   0  0
    3.5170    2.2162    0.6763 C   0  0  3  0  0  0
    3.9666    0.8419    0.3370 N   0  0
    4.2911    0.6094   -1.0813 C   0  0
    5.3102    1.6329   -1.6051 C   0  0
    4.8426    3.0713   -1.3783 C   0  0
    4.4651    3.2908    0.0915 C   0  0
    3.1489   -0.2099    0.9439 C   0  0
    0.2670    7.7890   -3.4296 H   0  0
    2.2741    6.8104   -2.3243 H   0  0
    2.1904    4.6144   -1.2942 H   0  0
   -1.8806    6.5085   -3.4576 H   0  0
   -0.2690    0.7683    0.4325 H   0  0
   -4.5464    0.3975   -0.1061 H   0  0
   -4.5453    2.3764   -1.6015 H   0  0
    2.1012    2.4600   -1.7398 H   0  0
    1.2812    1.1244   -1.0771 H   0  0
   -4.6041   -0.7380    1.8893 H   0  0
   -4.3299   -1.7968    0.5143 H   0  0
   -3.9209   -2.3557    2.1503 H   0  0
    1.4328    1.9661    1.1957 H   0  0
    1.8369    3.5600    0.6942 H   0  0
    3.6372    2.3160    1.7561 H   0  0
    3.3860    0.6275   -1.6838 H   0  0
    4.7113   -0.3911   -1.1920 H   0  0
    6.2650    1.4810   -1.1003 H   0  0
    5.4936    1.4647   -2.6670 H   0  0
    4.0022    3.2972   -2.0299 H   0  0
    5.6328    3.7669   -1.6633 H   0  0
    5.3871    3.2843    0.6743 H   0  0
    4.0431    4.2872    0.2254 H   0  0
    2.1736   -0.2739    0.4603 H   0  0
    3.0011   -0.0136    2.0068 H   0  0
    3.6449   -1.1764    0.8459 H   0  0
 11 12  2  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 13 14  2  0
 14  9  1  0
  1  2  1  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  1  0
  4  1  2  0
  9 10  2  0
  5  6  2  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
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
M  END
> <Name>
THIORIDAZINE

> <AbsoluteEnergy>
63.1553

> <Canonical_Smiles>
CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1

> <ConfNumber>
19

> <FitValue>
3.41711

> <HBA_5>
1

> <HBA_5_atom>
16

> <HBA_5_fit>
0.822445

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
14

> <HYDROPHOBIC_3_fit>
0.673134

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
2

> <HYDROPHOBIC_4_fit>
0.939524

> <LogP>
5.9

> <MapNumber>
1

> <MappedAtoms>
20,4.148,0.707,0.367,1.7,PosIonizable_1.11
14,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
2,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
16,-1.605,-0.829,1.346,1.7,HBA_5.11
16,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C21H26N2S2

> <Molecular_Weight>
370.585

> <Pharmprint>
'101110'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
20

> <PosIonizable_1_fit>
0.982012

> <RelativeEnergy>
3.80788

> <activityclass>
Antipsychotic

> <cas_rn>
50-52-2

$$$$
QUAZEPAM
  SciTegic09262222253D

 36 38  0  0  0  0            999 V2000
   -4.2561    2.5088   -1.9418 C   0  0
   -4.7266    1.2876   -1.4278 C   0  0
   -3.8576    0.4700   -0.6766 C   0  0
   -2.9255    2.9073   -1.7056 C   0  0
   -2.5092    0.8534   -0.4220 C   0  0
   -2.0132    2.1118   -0.9459 C   0  0
   -0.7187    2.5764   -0.7874 N   0  0
   -1.6608   -0.1049    0.3931 C   0  0
    0.0303    2.3823    0.3689 C   0  0
   -0.8123    0.2966    1.2764 N   0  0
   -0.5888    1.7145    1.5685 C   0  0
   -1.8163   -1.6020    0.1703 C   0  0
   -1.9176   -2.0941   -1.1504 C   0  0
   -2.0582   -3.4687   -1.3981 C   0  0
   -2.0996   -4.3738   -0.3281 C   0  0
   -2.0008   -3.9037    0.9904 C   0  0
   -1.8622   -2.5279    1.2455 C   0  0
    1.6401    2.8544    0.4905 S   0  0
   -6.3445    0.7968   -1.7099 Cl  0  0
   -0.0379    3.3102   -1.9174 C   0  0
    0.0973    4.8511   -1.7344 C   0  0
   -1.1028    5.4493   -1.4534 F   0  0
    0.5775    5.3728   -2.9111 F   0  0
   -1.7849   -2.1255    2.5134 F   0  0
    0.9787    5.1697   -0.7355 F   0  0
   -4.9070    3.1500   -2.5204 H   0  0
   -4.2359   -0.4645   -0.2863 H   0  0
   -2.6371    3.8503   -2.1379 H   0  0
    0.0812    1.7927    2.4245 H   0  0
   -1.5245    2.2007    1.8532 H   0  0
   -1.8845   -1.4172   -1.9923 H   0  0
   -2.1349   -3.8289   -2.4138 H   0  0
   -2.2072   -5.4314   -0.5183 H   0  0
   -2.0334   -4.6063    1.8108 H   0  0
   -0.5549    3.1058   -2.8572 H   0  0
    0.9516    2.8770   -2.0710 H   0  0
  8 12  1  0
  5  6  2  0
 12 13  2  0
  3  5  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  1  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 12  1  0
  6  4  1  0
  9 18  2  0
  7  9  1  0
  2 19  1  0
  4  1  2  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  2  0
 21 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 20 35  1  0
 20 36  1  0
M  END
> <Name>
QUAZEPAM

> <AbsoluteEnergy>
56.7464

> <Canonical_Smiles>
Fc1ccccc1C2=NCC(=S)N(CC(F)(F)F)c3ccc(Cl)cc23

> <ConfNumber>
4

> <FitValue>
3.40973

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
0.64857

> <HBA_6>
1

> <HBA_6_atom>
18

> <HBA_6_fit>
0.913298

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
1

> <HYDROPHOBIC_3_fit>
0.963203

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
23

> <HYDROPHOBIC_4_fit>
0.884658

> <LogP>
4.03

> <MapNumber>
1

> <MappedAtoms>
1,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
23,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
10,-1.605,-0.829,1.346,1.7,HBA_5.11
10,0.88,-1.3,2.94,2.3,HBA_5.21
18,1.699,2.805,0.211,1.7,HBA_6.11
18,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C17H11N2F4SCl

> <Molecular_Weight>
386.8

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
1.90804

> <activityclass>
Benzodiazepine

> <cas_rn>
36735-22-5

$$$$
PIMOZIDE
  SciTegic09262222253D

 63 67  0  0  0  0            999 V2000
   -2.0419    3.0406   -1.3379 C   0  0
   -3.4283    2.7275   -1.2770 C   0  0
   -3.8748    1.5608   -0.5991 C   0  0
   -1.0820    2.1894   -0.7329 C   0  0
   -1.5474    1.0389   -0.0536 C   0  0
   -2.9062    0.7321    0.0104 C   0  0
   -3.1271   -0.5054    0.7710 N   0  0
   -1.8020   -0.8670    1.1263 C   0  0
   -0.7853    0.0102    0.6666 N   0  0
   -1.5636   -1.8563    1.7805 O   0  0
    0.6681   -0.0898    0.8800 C   0  0
    1.1843    1.0833    1.7365 C   0  0
    2.7129    1.1063    1.8407 C   0  0
    3.3031    1.1158    0.4985 N   0  0
    2.9720   -0.1005   -0.2561 C   0  0
    1.4506   -0.2194   -0.4462 C   0  0
    4.7269    1.4725    0.4795 C   0  0
    5.0950    2.2099   -0.8180 C   0  0
    4.1485    3.3871   -1.1571 C   0  0
    3.0684    3.0755   -2.2372 C   0  0
    3.7000    2.6895   -3.5527 C   0  0
    2.0461    4.1723   -2.4711 C   0  0
    0.9901    3.9557   -3.3877 C   0  0
    0.0488    4.9620   -3.6528 C   0  0
    0.1335    6.1950   -2.9883 C   0  0
    1.1633    6.4204   -2.0611 C   0  0
    2.1126    5.4169   -1.8053 C   0  0
    3.4557    1.4195   -4.1166 C   0  0
    4.0299    1.0707   -5.3503 C   0  0
    4.8604    1.9809   -6.0248 C   0  0
    5.1175    3.2440   -5.4636 C   0  0
    4.5395    3.5951   -4.2344 C   0  0
   -0.7615    7.1474   -3.2378 F   0  0
    5.4036    1.6497   -7.1941 F   0  0
   -1.7233    3.9365   -1.8465 H   0  0
   -4.1435    3.3859   -1.7499 H   0  0
   -4.9262    1.3175   -0.5510 H   0  0
   -0.0307    2.4276   -0.7910 H   0  0
   -4.0103   -0.9354    0.9609 H   0  0
    0.8616   -0.9995    1.4491 H   0  0
    0.7512    1.0324    2.7356 H   0  0
    0.8615    2.0370    1.3171 H   0  0
    3.0156    2.0025    2.3849 H   0  0
    3.0844    0.2475    2.4010 H   0  0
    3.4551   -0.0744   -1.2328 H   0  0
    3.3622   -0.9723    0.2698 H   0  0
    1.1376    0.5454   -1.1545 H   0  0
    1.2187   -1.1748   -0.9197 H   0  0
    4.9557    2.1312    1.3176 H   0  0
    5.3443    0.5815    0.6111 H   0  0
    6.1056    2.6029   -0.6984 H   0  0
    5.1621    1.5034   -1.6443 H   0  0
    4.7545    4.2347   -1.4774 H   0  0
    3.6663    3.7153   -0.2345 H   0  0
    2.4984    2.2264   -1.8602 H   0  0
    0.8962    3.0079   -3.8982 H   0  0
   -0.7415    4.7834   -4.3672 H   0  0
    1.2282    7.3653   -1.5438 H   0  0
    2.8892    5.6284   -1.0870 H   0  0
    2.8232    0.7077   -3.6067 H   0  0
    3.8316    0.0989   -5.7798 H   0  0
    5.7598    3.9468   -5.9747 H   0  0
    4.7428    4.5680   -3.8144 H   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  2  0
 20 21  1  0
  8 10  2  0
 20 22  1  0
  5  6  2  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  2  0
 26 27  2  0
 27 22  1  0
  3  6  1  0
 21 28  2  0
  1  2  1  0
 28 29  1  0
  5  4  1  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
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
M  END
> <Name>
PIMOZIDE

> <AbsoluteEnergy>
67.8627

> <Canonical_Smiles>
Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5

> <ConfNumber>
34

> <FitValue>
3.04783

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
0.606472

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
3

> <HYDROPHOBIC_3_fit>
0.868403

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
25

> <HYDROPHOBIC_4_fit>
0.883778

> <LogP>
6.3

> <MapNumber>
1

> <MappedAtoms>
14,4.148,0.707,0.367,1.7,PosIonizable_1.11
3,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
25,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
10,-1.605,-0.829,1.346,1.7,HBA_5.11
10,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C28H29N3OF2

> <Molecular_Weight>
461.557

> <Pharmprint>
'101110'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
14

> <PosIonizable_1_fit>
0.689176

> <RelativeEnergy>
3.82572

> <activityclass>
Antipsychotic

> <cas_rn>
2062-78-4

> <nsc>
170984

$$$$
Raloxifene Hydorchloride
  SciTegic09262222253D

 61 65  0  0  0  0            999 V2000
   -3.3324   -1.7415    0.6332 C   0  0
   -4.0854   -0.8297   -0.1835 C   0  0
   -4.1239   -2.8944    0.7445 C   0  0
   -1.9656   -1.5265    1.2430 C   0  0
   -3.7291    0.5547   -0.6095 C   0  0
   -5.6453   -1.3493   -0.7817 S   0  0
   -5.3251   -2.7912    0.0535 C   0  0
   -3.8065   -4.0779    1.4699 C   0  0
   -1.2194   -0.2185    1.2498 C   0  0
   -1.4005   -2.4672    1.7530 O   0  0
   -2.5793    0.8339   -1.3829 C   0  0
   -4.5723    1.6153   -0.2231 C   0  0
   -6.2460   -3.8695    0.0585 C   0  0
   -4.7237   -5.1580    1.4780 C   0  0
    0.0740   -0.1653    0.6968 C   0  0
   -1.7837    0.9542    1.7910 C   0  0
   -2.2545    2.1623   -1.7099 C   0  0
   -4.2542    2.9388   -0.5687 C   0  0
   -5.9465   -5.0578    0.7715 C   0  0
    0.7558    1.0582    0.6052 C   0  0
   -1.0959    2.1791    1.7000 C   0  0
   -3.0861    3.2160   -1.3012 C   0  0
   -6.8060   -6.0913    0.7907 O   0  0
    0.1668    2.2468    1.0670 C   0  0
   -2.7418    4.4506   -1.6085 O   0  0
    0.8356    3.3781    0.8598 O   0  0
    0.2874    4.6723    1.1349 C   0  0
    1.1333    5.7436    0.4111 C   0  0
    0.8501    5.8640   -1.0382 N   0  0
    0.9790    4.5778   -1.7517 C   0  0
   -0.4143    6.5606   -1.3298 C   0  0
    0.8480    4.7536   -3.2708 C   0  0
   -0.6538    6.7317   -2.8438 C   0  0
   -0.4741    5.4305   -3.6383 C   0  0
   -2.8874   -4.1936    2.0236 H   0  0
   -1.9379    0.0333   -1.7231 H   0  0
   -5.4715    1.4261    0.3466 H   0  0
   -7.1782   -3.7832   -0.4824 H   0  0
   -4.4877   -6.0589    2.0248 H   0  0
    0.5482   -1.0645    0.3302 H   0  0
   -2.7510    0.9210    2.2733 H   0  0
   -1.3600    2.3685   -2.2797 H   0  0
   -4.9077    3.7435   -0.2655 H   0  0
    1.7416    1.0839    0.1647 H   0  0
   -1.5563    3.0633    2.1160 H   0  0
   -7.6523   -6.0618    0.3209 H   0  0
   -3.2886    5.2104   -1.3636 H   0  0
    0.3045    4.8280    2.2152 H   0  0
   -0.7512    4.7232    0.8060 H   0  0
    2.1935    5.5270    0.5502 H   0  0
    0.9653    6.7135    0.8831 H   0  0
    1.9426    4.1221   -1.5180 H   0  0
    0.2030    3.8919   -1.4150 H   0  0
   -0.3948    7.5463   -0.8637 H   0  0
   -1.2392    6.0298   -0.8673 H   0  0
    0.9210    3.7851   -3.7666 H   0  0
    1.6802    5.3547   -3.6409 H   0  0
   -1.6491    7.1396   -3.0186 H   0  0
    0.0499    7.4719   -3.2269 H   0  0
   -1.2977    4.7475   -3.4438 H   0  0
   -0.5020    5.6396   -4.7084 H   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
  7 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  1  0
 15 20  1  0
 16 21  2  0
 17 22  2  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  2  0
 18 22  1  0
 21 24  1  0
 33 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
M  END
> <Name>
Raloxifene Hydorchloride

> <AbsoluteEnergy>
144.78

> <Canonical_Smiles>
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4

> <ConfNumber>
83

> <FitValue>
3.00748

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
0.418015

> <HBA_6>
1

> <HBA_6_atom>
26

> <HBA_6_fit>
0.420364

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
18

> <HYDROPHOBAromatic_2_fit>
0.473059

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
12

> <HYDROPHOBIC_3_fit>
0.952299

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
15

> <HYDROPHOBIC_4_fit>
0.743745

> <MapNumber>
1

> <MappedAtoms>
18,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
12,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
15,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
10,-1.605,-0.829,1.346,1.7,HBA_5.11
10,0.88,-1.3,2.94,2.3,HBA_5.21
26,1.699,2.805,0.211,1.7,HBA_6.11
26,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C28H28NO4SCl

> <Molecular_Weight>
510.058

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
2.68167

> <activityclass>
EstrogenAntagonist

> <cas_rn>
82640-04-8

$$$$
Toremifene
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
   -2.4531    5.9146   -3.6225 C   0  0
   -3.6975    5.4394   -3.2968 C   0  0
   -1.2154    5.3083   -2.9844 C   0  0
   -2.2276    7.0552   -4.6104 C   0  0
   -4.9215    5.7203   -4.1500 C   0  0
   -3.9096    4.6050   -2.0290 C   0  0
   -0.2756    6.1224   -2.3230 C   0  0
   -0.9954    3.9173   -3.0380 C   0  0
   -1.1351    7.0179   -5.5059 C   0  0
   -3.0964    8.1725   -4.6522 C   0  0
   -6.1401    6.1096   -3.5536 C   0  0
   -4.8581    5.5983   -5.5560 C   0  0
   -4.3215    3.1407   -2.2889 C   0  0
    0.8339    5.5463   -1.6815 C   0  0
    0.1103    3.3421   -2.3906 C   0  0
   -0.9288    8.0555   -6.4309 C   0  0
   -2.8961    9.2041   -5.5859 C   0  0
   -7.2621    6.3979   -4.3482 C   0  0
   -5.9808    5.8873   -6.3504 C   0  0
   -3.6339    2.0367   -1.0584 Cl  0  0
    1.0281    4.1523   -1.6848 C   0  0
   -1.8140    9.1455   -6.4765 C   0  0
   -7.1820    6.2914   -5.7458 C   0  0
    2.0688    3.6679   -1.0145 O   0  0
    2.3024    2.2624   -0.8559 C   0  0
    3.5485    2.0735    0.0262 C   0  0
    3.8972    0.6640    0.2965 N   0  0
    4.9814    0.5866    1.2797 C   0  0
    4.2287   -0.0717   -0.9303 C   0  0
   -4.6646    5.0784   -1.4009 H   0  0
   -3.0286    4.6431   -1.3899 H   0  0
   -0.4032    7.1950   -2.2986 H   0  0
   -1.6791    3.2770   -3.5760 H   0  0
   -0.4434    6.1877   -5.4952 H   0  0
   -3.9264    8.2509   -3.9655 H   0  0
   -6.2259    6.1973   -2.4808 H   0  0
   -3.9450    5.2807   -6.0392 H   0  0
   -3.9662    2.7850   -3.2551 H   0  0
   -5.4078    3.0281   -2.2763 H   0  0
    1.5440    6.1839   -1.1742 H   0  0
    0.2401    2.2707   -2.4431 H   0  0
   -0.0886    8.0159   -7.1078 H   0  0
   -3.5760   10.0438   -5.6157 H   0  0
   -8.1881    6.7026   -3.8833 H   0  0
   -5.9197    5.8006   -7.4244 H   0  0
   -1.6610    9.9373   -7.1946 H   0  0
   -8.0444    6.5193   -6.3558 H   0  0
    2.4425    1.8185   -1.8425 H   0  0
    1.4314    1.8035   -0.3817 H   0  0
    3.3632    2.5811    0.9748 H   0  0
    4.4000    2.5800   -0.4315 H   0  0
    4.6859    1.0717    2.2105 H   0  0
    5.8816    1.0747    0.9016 H   0  0
    5.2179   -0.4544    1.5026 H   0  0
    5.0625    0.4018   -1.4517 H   0  0
    3.3711   -0.1168   -1.6005 H   0  0
    4.5082   -1.0979   -0.6901 H   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  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  2  0
 16 22  2  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  1  0
 17 22  1  0
 19 23  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END
> <Name>
Toremifene

> <AbsoluteEnergy>
65.1957

> <Canonical_Smiles>
CN(C)CCOc1ccc(cc1)\C(=C(/CCCl)\c2ccccc2)\c3ccccc3

> <ConfNumber>
6

> <FitValue>
2.98875

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
24

> <HBA_6_fit>
0.2546

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
20

> <HYDROPHOBIC_3_fit>
0.98913

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
7

> <HYDROPHOBIC_4_fit>
0.769142

> <MapNumber>
1

> <MappedAtoms>
27,4.148,0.707,0.367,1.7,PosIonizable_1.11
20,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
7,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
24,1.699,2.805,0.211,1.7,HBA_6.11
24,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C26H28NOCl

> <Molecular_Weight>
405.97

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
27

> <PosIonizable_1_fit>
0.975875

> <RelativeEnergy>
2.59773

> <activityclass>
EstrogenAntagonist

> <cas_rn>
89778-26-7

$$$$
sulfonamide5HT2c_25
  SciTegic09262222253D

 60 63  0  0  0  0            999 V2000
    0.1686    0.7137   -3.6265 C   0  0
   -0.7742   -0.2880   -3.9693 C   0  0
   -1.0354   -0.6437   -5.3886 C   0  0
   -1.4657   -0.9345   -2.9151 C   0  0
   -1.2627   -0.5599   -1.5768 C   0  0
   -0.3519    0.4621   -1.2614 C   0  0
    0.3768    1.0837   -2.2873 C   0  0
   -0.1595    0.9896    0.3833 S   0  0
   -1.1405    2.2734    0.6316 N   0  0
   -1.2173    3.2885   -0.2592 C   0  0
    1.2109    1.4218    0.6015 O   0  0
   -2.1903    3.3405   -1.3213 C   0  0
   -2.1066    4.4180   -2.2499 C   0  0
   -1.1315    5.4338   -2.1267 C   0  0
   -0.2139    5.3991   -1.0518 C   0  0
   -0.2618    4.3308   -0.1287 C   0  0
   -0.5768   -0.0680    1.2875 O   0  0
    1.4447    5.9740   -3.3447 N   0  0
    0.2348    6.5469   -3.9744 C   0  0
   -1.0522    6.5453   -3.1111 C   0  0
    0.7899    6.4884   -0.9174 C   0  0
    1.8621    6.5149   -2.0342 C   0  0
    2.5660    5.9081   -4.2886 C   0  0
   -0.0629   -0.4175   -6.3945 C   0  0
   -0.3185   -0.7463   -7.7360 C   0  0
   -1.5493   -1.3158   -8.1020 C   0  0
   -2.5248   -1.5503   -7.1199 C   0  0
   -2.2719   -1.2149   -5.7800 C   0  0
   -1.8584   -1.7241   -9.7380 Cl  0  0
   -3.1872    2.4136   -1.4943 N   0  0
   -3.8967    1.7829   -0.3504 C   0  0
   -3.6272    1.9942   -2.8517 C   0  0
    0.7482    1.2302   -4.3762 H   0  0
   -2.1684   -1.7322   -3.1043 H   0  0
   -1.8146   -1.0585   -0.7934 H   0  0
    1.0953    1.8545   -2.0485 H   0  0
   -1.6252    2.3550    1.5034 H   0  0
   -2.7996    4.4828   -3.0780 H   0  0
    0.4533    4.3198    0.6833 H   0  0
    0.4459    7.5637   -4.3071 H   0  0
    0.0231    5.9745   -4.8793 H   0  0
   -1.9216    6.5366   -3.7703 H   0  0
   -1.1333    7.4902   -2.5731 H   0  0
    1.2898    6.4301    0.0508 H   0  0
    0.2640    7.4435   -0.8949 H   0  0
    2.7107    5.9262   -1.6838 H   0  0
    2.2346    7.5319   -2.1642 H   0  0
    2.2768    5.3664   -5.1893 H   0  0
    2.8888    6.9103   -4.5709 H   0  0
    3.4117    5.3833   -3.8423 H   0  0
    0.9012    0.0091   -6.1631 H   0  0
    0.4429   -0.5556   -8.4799 H   0  0
   -3.4772   -1.9877   -7.3852 H   0  0
   -3.0588   -1.4072   -5.0654 H   0  0
   -3.9542    2.4568    0.5066 H   0  0
   -4.9191    1.5335   -0.6360 H   0  0
   -3.3987    0.8611   -0.0523 H   0  0
   -2.8009    2.0146   -3.5643 H   0  0
   -4.0133    0.9742   -2.8276 H   0  0
   -4.4199    2.6517   -3.2109 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  2  0
  3 28  1  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  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 38  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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  1  0
 24 51  1  0
 25 26  2  0
 25 52  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  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
M  END
> <Name>
sulfonamide5HT2c_25

> <AbsoluteEnergy>
72.974

> <Canonical_Smiles>
CN(C)c1cc2CCN(C)CCc2cc1NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4

> <ConfNumber>
35

> <FitValue>
2.89922

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.67878

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.367574

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
31

> <HYDROPHOBIC_3_fit>
0.97468

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
1

> <HYDROPHOBIC_4_fit>
0.878185

> <MapNumber>
1

> <MappedAtoms>
31,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
1,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
17,-1.605,-0.829,1.346,1.7,HBA_5.11
17,0.88,-1.3,2.94,2.3,HBA_5.21
11,1.699,2.805,0.211,1.7,HBA_6.11
11,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
8.18776

> <pKi-5HT2c>
8.3

$$$$
Enclomiphene
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
   -2.9089    6.1120   -2.1982 C   0  0
   -1.5183    5.6703   -1.7393 C   0  0
   -3.0903    7.5282   -2.7412 C   0  0
   -3.9685    5.2391   -2.1231 C   0  0
   -1.3485    5.0188   -0.4947 C   0  0
   -0.3857    5.8551   -2.5571 C   0  0
   -2.6273    8.6515   -2.0183 C   0  0
   -3.7423    7.7464   -3.9787 C   0  0
   -3.7619    3.7602   -1.8353 C   0  0
   -5.6257    5.7487   -2.3414 Cl  0  0
   -0.1228    4.4167   -0.1565 C   0  0
    0.8445    5.2618   -2.2092 C   0  0
   -2.8475    9.9563   -2.5045 C   0  0
   -3.9627    9.0486   -4.4613 C   0  0
   -4.5290    3.1027   -0.8493 C   0  0
   -2.7831    3.0226   -2.5405 C   0  0
    0.9741    4.4820   -1.0403 C   0  0
   -3.5215   10.1543   -3.7200 C   0  0
   -4.2627    1.7629   -0.5169 C   0  0
   -2.5060    1.6896   -2.1972 C   0  0
    2.1205    3.8333   -0.8356 O   0  0
   -3.2358    1.0635   -1.1747 C   0  0
    2.2676    2.7765    0.1330 C   0  0
    3.5920    2.0344   -0.1553 C   0  0
    3.7889    0.7641    0.5928 N   0  0
    4.7802   -0.1192   -0.0665 C   0  0
    4.0860    0.9975    2.0226 C   0  0
    4.2721   -1.5661   -0.1669 C   0  0
    4.2105   -0.2950    2.8502 C   0  0
   -2.1678    4.9608    0.2064 H   0  0
   -0.4563    6.4357   -3.4649 H   0  0
   -2.1034    8.5175   -1.0829 H   0  0
   -4.0808    6.9080   -4.5706 H   0  0
   -0.0389    3.8972    0.7848 H   0  0
    1.6977    5.3986   -2.8575 H   0  0
   -2.4954   10.8072   -1.9390 H   0  0
   -4.4707    9.1976   -5.4026 H   0  0
   -5.3205    3.6230   -0.3300 H   0  0
   -2.2274    3.4798   -3.3471 H   0  0
   -3.6973   11.1560   -4.0850 H   0  0
   -4.8463    1.2716    0.2476 H   0  0
   -1.7313    1.1464   -2.7194 H   0  0
   -3.0122    0.0440   -0.8968 H   0  0
    2.2503    3.2051    1.1372 H   0  0
    1.4319    2.0804    0.0349 H   0  0
    3.5722    1.8111   -1.2228 H   0  0
    4.4443    2.6964    0.0032 H   0  0
    4.9790    0.2195   -1.0837 H   0  0
    5.7430   -0.0663    0.4468 H   0  0
    5.0074    1.5744    2.1108 H   0  0
    3.2925    1.6108    2.4537 H   0  0
    4.0979   -2.0202    0.8077 H   0  0
    3.3374   -1.6135   -0.7263 H   0  0
    4.9972   -2.1904   -0.6901 H   0  0
    3.3142   -0.9111    2.7598 H   0  0
    5.0701   -0.8928    2.5462 H   0  0
    4.3419   -0.0600    3.9056 H   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 11 17  2  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
 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  1  0
 14 18  1  0
 20 22  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END
> <Name>
Enclomiphene

> <AbsoluteEnergy>
71.2672

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(cc1)\C(=C(\Cl)/c2ccccc2)\c3ccccc3

> <ConfNumber>
58

> <FitValue>
2.88797

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
21

> <HBA_6_fit>
0.378608

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
19

> <HYDROPHOBIC_3_fit>
0.975947

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
6

> <HYDROPHOBIC_4_fit>
0.596808

> <MapNumber>
1

> <MappedAtoms>
25,4.148,0.707,0.367,1.7,PosIonizable_1.11
19,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
6,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
21,1.699,2.805,0.211,1.7,HBA_6.11
21,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C26H28NOCl

> <Molecular_Weight>
405.97

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
25

> <PosIonizable_1_fit>
0.936607

> <RelativeEnergy>
7.39557

> <activityclass>
EstrogenAntagonist

> <cas_rn>
15690-57-0

$$$$
FLURAZEPAM
  SciTegic09262222253D

 50 52  0  0  0  0            999 V2000
   -2.0460    0.2331    0.3242 C   0  0
   -2.4067    1.4269   -0.3285 C   0  0
   -1.4648    2.4696   -0.4420 C   0  0
   -0.7456    0.0818    0.8456 C   0  0
   -0.1467    2.3428    0.0815 C   0  0
    0.2412    1.1073    0.7289 C   0  0
    1.4942    0.8290    1.2362 N   0  0
    0.7856    3.5287   -0.0717 C   0  0
    2.2367    1.7718    1.9380 C   0  0
    1.6175    3.8762    0.8521 N   0  0
    1.7351    3.1781    2.1397 C   0  0
    0.7370    4.3718   -1.3413 C   0  0
    0.8329    5.7833   -1.2633 C   0  0
    0.7804    6.5746   -2.4228 C   0  0
    0.6322    5.9693   -3.6787 C   0  0
    0.5409    4.5732   -3.7766 C   0  0
    0.5960    3.7754   -2.6197 C   0  0
    2.0508   -0.5689    1.0571 C   0  0
    3.3098    1.4912    2.4190 O   0  0
   -3.9843    1.6105   -0.9772 Cl  0  0
    3.5816   -0.7253    0.8663 C   0  0
    4.1938    0.2310   -0.0774 N   0  0
    3.7260    0.0776   -1.4680 C   0  0
    3.4252    1.4401   -2.1040 C   0  0
    5.6642    0.2276    0.0603 C   0  0
    6.3609    1.3471   -0.7231 C   0  0
    0.5207    2.4538   -2.7629 F   0  0
   -2.7575   -0.5748    0.4312 H   0  0
   -1.7638    3.3847   -0.9353 H   0  0
   -0.5256   -0.8535    1.3421 H   0  0
    0.7742    3.1763    2.6562 H   0  0
    2.4285    3.7363    2.7693 H   0  0
    0.9459    6.2737   -0.3072 H   0  0
    0.8535    7.6495   -2.3463 H   0  0
    0.5892    6.5777   -4.5700 H   0  0
    0.4280    4.1131   -4.7475 H   0  0
    1.7529   -1.1606    1.9235 H   0  0
    1.5715   -1.0483    0.2023 H   0  0
    4.0617   -0.6367    1.8403 H   0  0
    3.8037   -1.7418    0.5373 H   0  0
    4.4461   -0.4924   -2.0555 H   0  0
    2.8009   -0.4972   -1.4955 H   0  0
    2.7219    2.0025   -1.4906 H   0  0
    4.3148    2.0544   -2.2288 H   0  0
    2.9808    1.3126   -3.0911 H   0  0
    5.9224    0.3518    1.1136 H   0  0
    6.0588   -0.7424   -0.2452 H   0  0
    6.2936    1.1858   -1.7989 H   0  0
    5.9336    2.3225   -0.4898 H   0  0
    7.4213    1.3829   -0.4711 H   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
  1 28  1  0
  3 29  1  0
  4 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END
> <Name>
FLURAZEPAM

> <AbsoluteEnergy>
58.0297

> <Canonical_Smiles>
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13

> <ConfNumber>
17

> <FitValue>
2.8517

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.232728

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
16

> <HYDROPHOBIC_3_fit>
0.919788

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
3

> <HYDROPHOBIC_4_fit>
0.846633

> <LogP>
3.54

> <MapNumber>
1

> <MappedAtoms>
22,4.148,0.707,0.367,1.7,PosIonizable_1.11
16,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
3,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
10,1.699,2.805,0.211,1.7,HBA_6.11
10,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C21H23N3OFCl

> <Molecular_Weight>
387.887

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
22

> <PosIonizable_1_fit>
0.852547

> <RelativeEnergy>
4.55042

> <activityclass>
Benzodiazepine

> <cas_rn>
17617-23-1

$$$$
Nafoxidine Hydrochloride
  SciTegic09262222253D

 63 67  0  0  0  0            999 V2000
   -2.9477    6.1791   -2.0127 C   0  0
   -3.3420    7.6264   -2.2782 C   0  0
   -3.9073    5.2039   -2.1020 C   0  0
   -1.5298    5.7485   -1.6433 C   0  0
   -4.7262    7.9792   -2.2985 C   0  0
   -2.3816    8.6521   -2.5077 C   0  0
   -3.6155    3.7382   -1.8463 C   0  0
   -5.3318    5.5664   -2.4828 C   0  0
   -1.3018    5.1396   -0.3893 C   0  0
   -0.4470    5.8673   -2.5387 C   0  0
   -5.7484    6.9547   -1.9895 C   0  0
   -5.1337    9.3064   -2.5949 C   0  0
   -2.7992    9.9773   -2.7984 C   0  0
   -4.2494    3.0653   -0.7845 C   0  0
   -2.6947    3.0411   -2.6567 C   0  0
   -0.0766    4.5104   -0.1064 C   0  0
    0.7869    5.2462   -2.2469 C   0  0
   -4.1702   10.3167   -2.8473 C   0  0
   -3.9142    1.7320   -0.4915 C   0  0
   -2.3570    1.7094   -2.3601 C   0  0
    0.9657    4.5039   -1.0600 C   0  0
   -4.4937   11.6013   -3.1314 O   0  0
   -2.9563    1.0591   -1.2697 C   0  0
    2.0987    3.8171   -0.8966 O   0  0
   -5.8500   12.0512   -3.1975 C   0  0
    2.2287    2.7612    0.0751 C   0  0
    3.5750    2.0147   -0.1194 C   0  0
    3.6966    0.7410    0.6311 N   0  0
    3.6266    0.8123    2.0868 C   0  0
    2.8563   -0.3609    0.1940 C   0  0
    2.9460   -0.4828    2.5444 C   0  0
    2.9938   -1.3874    1.3098 C   0  0
   -1.3225    8.4465   -2.4710 H   0  0
   -6.0364    4.8262   -2.1016 H   0  0
   -5.4174    5.5269   -3.5704 H   0  0
   -2.0788    5.1332    0.3610 H   0  0
   -0.5567    6.4151   -3.4636 H   0  0
   -6.7128    7.2195   -2.4265 H   0  0
   -5.8891    6.9312   -0.9083 H   0  0
   -6.1874    9.5378   -2.6247 H   0  0
   -2.0537   10.7370   -2.9863 H   0  0
   -4.9889    3.5715   -0.1817 H   0  0
   -2.2344    3.5256   -3.5062 H   0  0
    0.0458    4.0237    0.8513 H   0  0
    1.6025    5.3292   -2.9510 H   0  0
   -4.3911    1.2260    0.3351 H   0  0
   -1.6377    1.1826   -2.9698 H   0  0
   -2.6876    0.0408   -1.0309 H   0  0
   -6.3834   11.5206   -3.9876 H   0  0
   -5.8555   13.1172   -3.4260 H   0  0
   -6.3472   11.8946   -2.2391 H   0  0
    1.3907    2.0734   -0.0505 H   0  0
    2.1662    3.1905    1.0762 H   0  0
    3.7165    1.8011   -1.1794 H   0  0
    4.3951    2.6724    0.1675 H   0  0
    4.6255    0.9041    2.4866 H   0  0
    3.0590    1.6698    2.4121 H   0  0
    1.8277   -0.0435    0.1000 H   0  0
    3.1872   -0.7393   -0.7625 H   0  0
    1.9189   -0.2832    2.8129 H   0  0
    3.4298   -0.9267    3.4019 H   0  0
    2.2064   -2.1275    1.2998 H   0  0
    3.9454   -1.8975    1.2424 H   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  7 15  1  0
  9 16  1  0
 10 17  2  0
 12 18  2  0
 14 19  1  0
 15 20  2  0
 16 21  2  0
 18 22  1  0
 19 23  2  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
  8 11  1  0
 13 18  1  0
 17 21  1  0
 20 23  1  0
 31 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
M  END
> <Name>
Nafoxidine Hydrochloride

> <AbsoluteEnergy>
76.8478

> <Canonical_Smiles>
COc1ccc2C(=C(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4

> <ConfNumber>
45

> <FitValue>
2.79544

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
24

> <HBA_6_fit>
0.338508

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
19

> <HYDROPHOBIC_3_fit>
0.951376

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
17

> <HYDROPHOBIC_4_fit>
0.600605

> <MapNumber>
1

> <MappedAtoms>
28,4.148,0.707,0.367,1.7,PosIonizable_1.11
19,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
17,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
24,1.699,2.805,0.211,1.7,HBA_6.11
24,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C29H31NO2

> <Molecular_Weight>
425.574

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
28

> <PosIonizable_1_fit>
0.904954

> <RelativeEnergy>
8.6306

> <activityclass>
EstrogenAntagonist

> <cas_rn>
1847-63-8

> <nsc>
70735

$$$$
Tamoxifen
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
   -4.6712   -2.3939   -0.1418 C   0  0
   -5.3608   -1.5232   -0.9458 C   0  0
   -3.2297   -2.0884    0.2505 C   0  0
   -5.2933   -3.6770    0.3962 C   0  0
   -4.8641   -0.1062   -1.1328 C   0  0
   -6.6452   -1.9042   -1.6794 C   0  0
   -2.2676   -1.8211   -0.7451 C   0  0
   -2.8311   -2.0533    1.6025 C   0  0
   -6.6269   -3.6997    0.8740 C   0  0
   -4.5452   -4.8751    0.4341 C   0  0
   -4.2234    0.2934   -2.3231 C   0  0
   -5.0325    0.8268   -0.0914 C   0  0
   -6.6225   -1.6737   -3.1973 C   0  0
   -0.9580   -1.4465   -0.3998 C   0  0
   -1.5155   -1.6866    1.9460 C   0  0
   -7.2012   -4.8908    1.3506 C   0  0
   -5.1196   -6.0656    0.9165 C   0  0
   -3.7201    1.5992   -2.4515 C   0  0
   -4.5351    2.1345   -0.2230 C   0  0
   -0.5706   -1.3511    0.9548 C   0  0
   -6.4485   -6.0741    1.3703 C   0  0
   -3.8702    2.5174   -1.3995 C   0  0
    0.6416   -0.9526    1.3425 O   0  0
    1.6309   -0.4701    0.4185 C   0  0
    2.8708    0.0168    1.1969 C   0  0
    3.8734    0.6993    0.3493 N   0  0
    4.5012   -0.2005   -0.6270 C   0  0
    4.8934    1.3727    1.1612 C   0  0
   -6.8805   -2.9580   -1.5519 H   0  0
   -7.4795   -1.3506   -1.2457 H   0  0
   -2.5296   -1.8975   -1.7900 H   0  0
   -3.5345   -2.2991    2.3839 H   0  0
   -7.2200   -2.7972    0.8763 H   0  0
   -3.5216   -4.8929    0.0875 H   0  0
   -4.1066   -0.4014   -3.1413 H   0  0
   -5.5413    0.5410    0.8184 H   0  0
   -6.5782   -0.6145   -3.4457 H   0  0
   -5.7702   -2.1713   -3.6608 H   0  0
   -7.5264   -2.0722   -3.6581 H   0  0
   -0.2584   -1.2323   -1.1938 H   0  0
   -1.2306   -1.6559    2.9873 H   0  0
   -8.2228   -4.8949    1.7025 H   0  0
   -4.5365   -6.9746    0.9371 H   0  0
   -3.2172    1.8982   -3.3603 H   0  0
   -4.6630    2.8447    0.5805 H   0  0
   -6.8889   -6.9898    1.7357 H   0  0
   -3.4774    3.5195   -1.4956 H   0  0
    1.8943   -1.2759   -0.2691 H   0  0
    1.2079    0.3556   -0.1565 H   0  0
    2.5273    0.7141    1.9629 H   0  0
    3.3385   -0.8160    1.7241 H   0  0
    5.0222   -1.0148   -0.1223 H   0  0
    3.7537   -0.6248   -1.2972 H   0  0
    5.2187    0.3464   -1.2399 H   0  0
    4.4284    2.0881    1.8398 H   0  0
    5.4567    0.6483    1.7513 H   0  0
    5.5883    1.9193    0.5230 H   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  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  2  0
 14 20  2  0
 16 21  2  0
 18 22  2  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  1  0
 17 21  1  0
 19 22  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END
> <Name>
Tamoxifen

> <AbsoluteEnergy>
67.112

> <Canonical_Smiles>
CC\C(=C(/c1ccccc1)\c2ccc(OCCN(C)C)cc2)\c3ccccc3

> <ConfNumber>
20

> <FitValue>
2.71356

> <HBA_5>
1

> <HBA_5_atom>
23

> <HBA_5_fit>
-0.0648636

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
17

> <HYDROPHOBAromatic_2_fit>
0.923364

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
14

> <HYDROPHOBIC_3_fit>
0.881291

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <MapNumber>
1

> <MappedAtoms>
26,4.148,0.707,0.367,1.7,PosIonizable_1.11
17,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
14,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
23,-1.605,-0.829,1.346,1.7,HBA_5.11
23,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBAromatic_2,HYDROPHOBIC_3,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C26H29NO

> <Molecular_Weight>
371.525

> <Pharmprint>
'111010'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
26

> <PosIonizable_1_fit>
0.973771

> <RelativeEnergy>
4.41056

> <activityclass>
EstrogenAntagonist

> <cas_rn>
10540-29-1

$$$$
sulfonamide5HT2c_15
  SciTegic09262222253D

 55 58  0  0  0  0            999 V2000
   -2.5529    1.8835   -0.6939 C   0  0
   -1.2053    2.3630   -0.7652 C   0  0
   -0.7994    3.6308   -1.4542 C   0  0
   -0.2031    1.5875   -0.1328 C   0  0
   -0.5192    0.4156    0.5896 C   0  0
   -1.8596   -0.0222    0.7068 C   0  0
   -2.8587    0.7203    0.0567 C   0  0
   -2.3303   -1.4383    1.6511 S   0  0
   -3.3562   -2.3845    0.7670 N   0  0
   -4.1935   -3.4008    1.1696 C   0  0
   -3.0329   -0.9803    2.8370 O   0  0
   -4.9259   -4.0909    0.1619 C   0  0
   -5.7953   -5.1594    0.4709 C   0  0
   -5.9693   -5.5833    1.8087 C   0  0
   -5.2772   -4.9146    2.8462 C   0  0
   -4.3918   -3.8277    2.5248 C   0  0
   -1.1502   -2.2320    1.9496 O   0  0
   -8.0140   -6.2557    4.3856 N   0  0
   -8.1343   -6.3052    2.9101 C   0  0
   -6.8702   -6.7240    2.1285 C   0  0
   -5.5020   -5.3919    4.2459 C   0  0
   -6.9636   -5.2530    4.7759 C   0  0
   -9.2787   -5.8859    5.0303 C   0  0
   -1.5927    4.8023   -1.3712 C   0  0
   -1.2101    5.9977   -2.0102 C   0  0
   -0.0125    6.0581   -2.7416 C   0  0
    0.7973    4.9156   -2.8355 C   0  0
    0.4098    3.7174   -2.2027 C   0  0
    0.4654    7.5192   -3.5152 Cl  0  0
   -3.6933    2.5563   -1.3976 C   0  0
    0.8364    1.8779   -0.1796 H   0  0
    0.2721   -0.1493    1.0612 H   0  0
   -3.8845    0.3914    0.1331 H   0  0
   -3.2846   -2.2277   -0.2203 H   0  0
   -4.8292   -3.8081   -0.8781 H   0  0
   -6.3280   -5.6534   -0.3289 H   0  0
   -3.8666   -3.3307    3.3264 H   0  0
   -8.9144   -7.0301    2.6732 H   0  0
   -8.5147   -5.3494    2.5399 H   0  0
   -7.1894   -7.2022    1.2001 H   0  0
   -6.3215   -7.4999    2.6663 H   0  0
   -5.1647   -6.4251    4.3402 H   0  0
   -4.8507   -4.8233    4.9114 H   0  0
   -7.3235   -4.2493    4.5360 H   0  0
   -6.8942   -5.2699    5.8648 H   0  0
   -9.1666   -5.8816    6.1153 H   0  0
   -9.6073   -4.8970    4.7060 H   0  0
  -10.0553   -6.6082    4.7762 H   0  0
   -2.5126    4.8114   -0.8062 H   0  0
   -1.8476    6.8678   -1.9287 H   0  0
    1.7235    4.9423   -3.3925 H   0  0
    1.0571    2.8579   -2.3018 H   0  0
   -4.1323    3.3288   -0.7654 H   0  0
   -3.3819    2.9999   -2.3438 H   0  0
   -4.4856    1.8468   -1.6396 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  2  0
  3 28  1  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  2  0
 10 16  1  0
 12 13  1  0
 12 35  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
M  END
> <Name>
sulfonamide5HT2c_15

> <AbsoluteEnergy>
65.1633

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(c(C)c3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
44

> <FitValue>
2.6814

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.515062

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
30

> <HYDROPHOBAromatic_2_fit>
0.707665

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
17

> <HYDROPHOBIC_3_fit>
0.816924

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
17

> <HYDROPHOBIC_4_fit>
0.641747

> <MapNumber>
1

> <MappedAtoms>
30,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
17,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
17,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
17,-1.605,-0.829,1.346,1.7,HBA_5.11
17,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
8.53632

> <pKi-5HT2c>
7.3

$$$$
sulfonamide5HT2c_18
  SciTegic09262222253D

 54 57  0  0  0  0            999 V2000
   -1.0975    2.4342    0.1861 C   0  0
   -1.1561    2.5864   -1.2088 C   0  0
   -1.7218    3.8269   -1.7860 C   0  0
   -0.7347    1.5422   -2.0500 C   0  0
   -0.4914    0.2687   -1.5029 C   0  0
   -0.6711    0.0501   -0.1188 C   0  0
   -0.8546    1.1623    0.7328 C   0  0
   -0.7282   -1.5753    0.5188 S   0  0
   -2.2062   -2.1899    0.1039 N   0  0
   -2.8965   -3.1961    0.7166 C   0  0
   -0.6113   -1.5162    1.9672 O   0  0
   -2.3554   -3.9522    1.7920 C   0  0
   -3.1263   -4.9463    2.4436 C   0  0
   -4.4593   -5.2189    2.0382 C   0  0
   -5.0018   -4.5176    0.9304 C   0  0
   -4.2181   -3.5193    0.2831 C   0  0
    0.2971   -2.3864   -0.1157 O   0  0
   -6.8788   -7.2397    1.0778 N   0  0
   -5.7091   -7.4555    1.9573 C   0  0
   -5.2821   -6.2175    2.7773 C   0  0
   -6.3835   -4.8182    0.4613 C   0  0
   -6.6025   -6.2776   -0.0117 C   0  0
   -7.3545   -8.5238    0.5505 C   0  0
   -1.0860    4.9983   -2.1625 C   0  0
   -2.0701    5.8362   -2.6320 N   0  0
   -3.2473    5.2180   -2.5515 O   0  0
   -3.0682    3.9755   -2.0344 C   0  0
   -4.1921    2.9820   -1.7970 C   0  0
    0.3843    5.3778   -2.1086 C   0  0
   -1.2651    3.2796    0.8369 H   0  0
   -0.6240    1.7039   -3.1130 H   0  0
   -0.1914   -0.5455   -2.1457 H   0  0
   -0.8359    1.0373    1.8057 H   0  0
   -2.5972   -1.8195   -0.7417 H   0  0
   -1.3464   -3.7884    2.1382 H   0  0
   -2.6860   -5.4967    3.2636 H   0  0
   -4.6505   -2.9912   -0.5575 H   0  0
   -5.9609   -8.2393    2.6738 H   0  0
   -4.8712   -7.8465    1.3737 H   0  0
   -4.7237   -6.5707    3.6467 H   0  0
   -6.1610   -5.7210    3.1938 H   0  0
   -7.0968   -4.5637    1.2482 H   0  0
   -6.6345   -4.1562   -0.3713 H   0  0
   -5.7648   -6.6302   -0.6185 H   0  0
   -7.4666   -6.2666   -0.6802 H   0  0
   -8.2596   -8.3782   -0.0395 H   0  0
   -6.5951   -8.9846   -0.0852 H   0  0
   -7.5939   -9.2087    1.3646 H   0  0
   -4.2822    2.7604   -0.7333 H   0  0
   -5.1413    3.3887   -2.1484 H   0  0
   -3.9959    2.0516   -2.3313 H   0  0
    0.5278    6.2610   -1.4859 H   0  0
    0.9759    4.5638   -1.6901 H   0  0
    0.7580    5.5935   -3.1100 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  2  0
 10 16  1  0
 12 13  1  0
 12 35  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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
M  END
> <Name>
sulfonamide5HT2c_18

> <AbsoluteEnergy>
55.9178

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)c4c(C)onc4C)cc2CC1

> <ConfNumber>
56

> <FitValue>
2.59379

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.504309

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
15

> <HYDROPHOBAromatic_2_fit>
0.838013

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
5

> <HYDROPHOBIC_3_fit>
0.317146

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
29

> <HYDROPHOBIC_4_fit>
0.934324

> <MapNumber>
1

> <MappedAtoms>
15,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
5,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
29,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
11,-1.605,-0.829,1.346,1.7,HBA_5.11
11,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.05675

> <pKi-5HT2c>
6.4

$$$$
(p-2-Diethylaminoethoxyphenyl)-1-phenyl-2-p-anisylethanol
  SciTegic09262222253D

 64 66  0  0  1  0            999 V2000
   -1.5468   -2.5364    0.8530 C   0  0  2  0  0  0
   -0.6862   -1.4364    0.2310 C   0  0
   -0.6850   -3.7558    1.1884 C   0  0
   -2.7507   -2.9703   -0.0648 C   0  0
   -2.1702   -1.9538    2.0083 O   0  0
   -0.9876   -0.8814   -1.0332 C   0  0
    0.4369   -0.9250    0.9261 C   0  0
    0.0082   -4.4210    0.1491 C   0  0
   -0.5532   -4.2604    2.5062 C   0  0
   -3.7596   -3.8968    0.5586 C   0  0
   -0.2757    0.2214   -1.5229 C   0  0
    1.1555    0.1744    0.4292 C   0  0
    0.8007   -5.5502    0.4142 C   0  0
    0.2424   -5.3869    2.7709 C   0  0
   -3.5835   -5.2926    0.5233 C   0  0
   -4.9023   -3.3631    1.1857 C   0  0
    0.7687    0.7953   -0.7698 C   0  0
    0.9189   -6.0327    1.7254 C   0  0
   -4.5362   -6.1397    1.1124 C   0  0
   -5.8521   -4.2104    1.7733 C   0  0
    1.3852    1.9141   -1.1371 O   0  0
   -5.6788   -5.6131    1.7434 C   0  0
    0.7074    2.9214   -1.9043 C   0  0
   -6.5416   -6.4684    2.2809 O   0  0
   -0.4302    3.5629   -1.0681 C   0  0
   -7.7323   -6.0349    2.9467 C   0  0
   -1.5262    4.1307   -1.8765 N   0  0
   -1.0917    5.1480   -2.8495 C   0  0
   -2.4252    3.1262   -2.4772 C   0  0
   -0.3912    6.3422   -2.1857 C   0  0
   -3.2392    2.3492   -1.4283 C   0  0
   -2.3872   -3.4264   -0.9880 H   0  0
   -3.3035   -2.0881   -0.3945 H   0  0
   -1.5070   -1.6682    2.6591 H   0  0
   -1.7746   -1.2733   -1.6591 H   0  0
    0.7484   -1.3710    1.8591 H   0  0
   -0.0682   -4.0640   -0.8677 H   0  0
   -1.0591   -3.7967    3.3392 H   0  0
   -0.5550    0.6182   -2.4862 H   0  0
    2.0032    0.5525    0.9827 H   0  0
    1.3205   -6.0464   -0.3923 H   0  0
    0.3333   -5.7570    3.7821 H   0  0
   -2.7155   -5.7199    0.0441 H   0  0
   -5.0528   -2.2941    1.2200 H   0  0
    1.5285   -6.8999    1.9303 H   0  0
   -4.3874   -7.2095    1.0803 H   0  0
   -6.7159   -3.7663    2.2461 H   0  0
    0.3658    2.4984   -2.8485 H   0  0
    1.4384    3.6846   -2.1705 H   0  0
   -0.0057    4.3440   -0.4375 H   0  0
   -0.8486    2.8530   -0.3581 H   0  0
   -7.4785   -5.4108    3.8056 H   0  0
   -8.2744   -6.9114    3.2997 H   0  0
   -8.3719   -5.4834    2.2548 H   0  0
   -1.9638    5.5277   -3.3827 H   0  0
   -0.4432    4.6948   -3.5990 H   0  0
   -1.8612    2.4475   -3.1153 H   0  0
   -3.1409    3.6308   -3.1270 H   0  0
    0.5666    6.0593   -1.7475 H   0  0
   -1.0089    6.7798   -1.4008 H   0  0
   -0.1897    7.1218   -2.9204 H   0  0
   -3.7877    3.0266   -0.7743 H   0  0
   -2.6144    1.7114   -0.8038 H   0  0
   -3.9675    1.7018   -1.9160 H   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 10 16  1  0
 11 17  2  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  1  0
 14 18  1  0
 20 22  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
M  END
> <Name>
(p-2-Diethylaminoethoxyphenyl)-1-phenyl-2-p-anisylethanol

> <AbsoluteEnergy>
57.4021

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(cc1)[C@@](O)(Cc2ccc(OC)cc2)c3ccccc3

> <ConfNumber>
48

> <FitValue>
2.5778

> <HBA_5>
1

> <HBA_5_atom>
5

> <HBA_5_fit>
0.467846

> <HBA_6>
1

> <HBA_6_atom>
21

> <HBA_6_fit>
-0.130624

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
22

> <HYDROPHOBAromatic_2_fit>
0.682819

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
31

> <HYDROPHOBIC_3_fit>
0.844871

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
30

> <HYDROPHOBIC_4_fit>
0.712886

> <MapNumber>
1

> <MappedAtoms>
22,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
31,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
30,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
5,-1.605,-0.829,1.346,1.7,HBA_5.11
5,0.88,-1.3,2.94,2.3,HBA_5.21
21,1.699,2.805,0.211,1.7,HBA_6.11
21,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C27H33NO3

> <Molecular_Weight>
419.568

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
4.86014

> <activityclass>
EstrogenAntagonist

> <cas_rn>
67-98-1

> <nsc>
19857

$$$$
Ametik hydrochloride
  SciTegic09262222253D

 56 57  0  0  0  0            999 V2000
   -1.2215   -1.0553    1.2194 C   0  0
   -2.4241   -1.7093    1.0311 N   0  0
   -0.3984   -1.5715    1.9437 O   0  0
   -0.8934    0.2746    0.5578 C   0  0
   -2.6896   -3.0069    1.7053 C   0  0
   -1.8081    0.9618   -0.2659 C   0  0
    0.3713    0.8512    0.7716 C   0  0
   -4.0274   -3.5907    1.3646 C   0  0
   -1.4808    2.1969   -0.8708 C   0  0
    0.7287    2.0820    0.1824 C   0  0
   -5.1632   -3.2569    2.1260 C   0  0
   -4.1614   -4.4759    0.2787 C   0  0
   -2.3441    2.8450   -1.6489 O   0  0
   -0.1948    2.7590   -0.6409 C   0  0
    1.9190    2.6493    0.3672 O   0  0
   -6.4162   -3.8045    1.8060 C   0  0
   -5.4159   -5.0222   -0.0402 C   0  0
   -3.6595    2.3569   -1.9321 C   0  0
    0.2304    3.9138   -1.1535 O   0  0
    2.9380    2.0566    1.1776 C   0  0
   -6.5596   -4.6909    0.7232 C   0  0
   -0.5572    4.7479   -2.0090 C   0  0
   -7.7735   -5.1735    0.4729 O   0  0
   -8.0303   -6.0857   -0.6005 C   0  0
   -9.5269   -6.4330   -0.6123 C   0  0
   -9.9098   -7.2503   -1.7754 N   0  0
   -9.3158   -8.5918   -1.7597 C   0  0
  -11.3658   -7.3213   -1.9235 C   0  0
   -3.1322   -1.3233    0.4406 H   0  0
   -1.8998   -3.7113    1.4377 H   0  0
   -2.6130   -2.8642    2.7852 H   0  0
   -2.7843    0.5411   -0.4435 H   0  0
    1.0795    0.3332    1.4010 H   0  0
   -5.0762   -2.5772    2.9621 H   0  0
   -3.2990   -4.7395   -0.3161 H   0  0
   -7.2786   -3.5397    2.3992 H   0  0
   -5.4829   -5.6990   -0.8785 H   0  0
   -3.6024    1.3935   -2.4413 H   0  0
   -4.1621    3.0677   -2.5876 H   0  0
   -4.2350    2.2656   -1.0097 H   0  0
    2.5884    1.9507    2.2060 H   0  0
    3.8126    2.7077    1.1720 H   0  0
    3.2247    1.0846    0.7724 H   0  0
   -0.8140    4.2160   -2.9257 H   0  0
    0.0343    5.6239   -2.2764 H   0  0
   -1.4542    5.0869   -1.4885 H   0  0
   -7.4253   -6.9821   -0.4535 H   0  0
   -7.7439   -5.6178   -1.5447 H   0  0
  -10.0867   -5.4961   -0.6362 H   0  0
   -9.8099   -6.9429    0.3094 H   0  0
   -9.6323   -9.1433   -0.8728 H   0  0
   -8.2285   -8.5354   -1.7686 H   0  0
   -9.6215   -9.1522   -2.6437 H   0  0
  -11.7904   -6.3207   -2.0090 H   0  0
  -11.8163   -7.8189   -1.0632 H   0  0
  -11.6305   -7.8755   -2.8250 H   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
  2 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END
> <Name>
Ametik hydrochloride

> <AbsoluteEnergy>
42.2818

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2

> <ConfNumber>
1

> <FitValue>
2.56423

> <HBA_5>
1

> <HBA_5_atom>
3

> <HBA_5_fit>
0.24908

> <HBA_6>
1

> <HBA_6_atom>
15

> <HBA_6_fit>
0.84183

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
21

> <HYDROPHOBAromatic_2_fit>
0.417083

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
18

> <HYDROPHOBIC_3_fit>
0.706957

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
22

> <HYDROPHOBIC_4_fit>
0.349282

> <MapNumber>
1

> <MappedAtoms>
21,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
18,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
22,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
3,-1.605,-0.829,1.346,1.7,HBA_5.11
3,0.88,-1.3,2.94,2.3,HBA_5.21
15,1.699,2.805,0.211,1.7,HBA_6.11
15,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C21H28N2O5

> <Molecular_Weight>
388.469

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
0

> <cas_rn>
554-92-7

> <nsc>
37882

$$$$
sulfonamide5HT2c_21
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
   -4.1871   -3.0208   -0.0866 C   0  0
   -3.9693   -3.8938    1.0104 C   0  0
   -4.8265   -5.1001    1.2328 C   0  0
   -2.9034   -3.5707    1.8875 C   0  0
   -2.1041   -2.4312    1.6825 C   0  0
   -2.3351   -1.5788    0.5895 C   0  0
   -3.3817   -1.8868   -0.2965 C   0  0
   -1.3030   -0.1871    0.3248 S   0  0
   -2.2078    1.0924   -0.1843 N   0  0
   -1.7579    2.1959   -0.8603 C   0  0
   -0.3482   -0.5343   -0.7106 O   0  0
   -2.6463    3.0710   -1.5660 C   0  0
   -2.1408    4.1895   -2.2729 C   0  0
   -0.7582    4.5045   -2.3093 C   0  0
    0.1403    3.6595   -1.5783 C   0  0
   -0.3701    2.5231   -0.8792 C   0  0
   -0.6828    0.1886    1.5838 O   0  0
    1.3982    6.4358   -1.4968 N   0  0
    1.0419    6.3493   -2.9174 C   0  0
   -0.3557    5.7045   -3.1212 C   0  0
    1.6059    3.9368   -1.5305 C   0  0
    1.9714    5.2672   -0.8309 C   0  0
    2.1583    7.6518   -1.2031 C   0  0
   -5.6210   -5.6427    0.1900 C   0  0
   -6.4423   -6.7637    0.4020 C   0  0
   -6.4889   -7.3770    1.6641 C   0  0
   -5.7025   -6.8683    2.7080 C   0  0
   -4.8859   -5.7430    2.4961 C   0  0
   -7.4949   -8.7403    1.9267 Cl  0  0
   -4.5227    2.8160   -1.6426 Br  0  0
   -4.9819   -3.1987   -0.7977 H   0  0
   -2.6675   -4.1913    2.7393 H   0  0
   -1.3040   -2.2187    2.3792 H   0  0
   -3.5778   -1.2492   -1.1475 H   0  0
   -3.1661    1.0604    0.1022 H   0  0
   -2.8186    4.8348   -2.8086 H   0  0
    0.3325    1.9004   -0.3473 H   0  0
    1.0305    7.3517   -3.3534 H   0  0
    1.8166    5.8307   -3.4730 H   0  0
   -1.0912    6.4975   -2.9365 H   0  0
   -0.4698    5.4497   -4.1797 H   0  0
    2.1287    3.1268   -1.0079 H   0  0
    1.9890    3.9119   -2.5563 H   0  0
    1.6215    5.2542    0.2033 H   0  0
    3.0602    5.3578   -0.7869 H   0  0
    2.3341    7.7436   -0.1313 H   0  0
    3.1330    7.6127   -1.6884 H   0  0
    1.6368    8.5424   -1.5528 H   0  0
   -5.6241   -5.2257   -0.8054 H   0  0
   -7.0413   -7.1493   -0.4118 H   0  0
   -5.7258   -7.3373    3.6815 H   0  0
   -4.3130   -5.4007    3.3436 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  2  0
  3 28  1  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  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_21

> <AbsoluteEnergy>
64.9558

> <Canonical_Smiles>
CN1CCc2cc(Br)c(NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
29

> <FitValue>
2.52066

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.639179

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0.688724

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
30

> <HYDROPHOBIC_3_fit>
0.327503

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.865257

> <MapNumber>
1

> <MappedAtoms>
30,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
17,-1.605,-0.829,1.346,1.7,HBA_5.11
17,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
8.75099

> <pKi-5HT2c>
6.9

$$$$
sulfonamide5HT2c_16
  SciTegic09262222253D

 49 52  0  0  0  0            999 V2000
   -3.3378   -1.3614    2.0126 C   0  0
   -2.5087    0.1513    1.7355 S   0  0
   -3.2361    0.9453    0.4893 N   0  0
   -2.8079    2.0202   -0.2532 C   0  0
   -1.1351   -0.1404    1.3654 O   0  0
   -3.7201    2.5789   -1.1928 C   0  0
   -3.3870    3.7045   -1.9760 C   0  0
   -2.1187    4.3188   -1.8530 C   0  0
   -1.1647    3.7719   -0.9579 C   0  0
   -1.5165    2.6303   -0.1574 C   0  0
   -2.6284    0.9798    2.9234 O   0  0
    0.6838    5.4784   -3.2203 N   0  0
   -0.6986    5.3191   -3.7143 C   0  0
   -1.7979    5.5330   -2.6519 C   0  0
    0.1778    4.4205   -0.8728 C   0  0
    1.0032    4.4363   -2.1952 C   0  0
    1.6612    5.4089   -4.3122 C   0  0
   -3.6055   -1.9004    3.2969 C   0  0
   -4.2737   -3.1520    3.2344 C   0  0
   -4.4979   -3.5477    1.9006 C   0  0
   -3.8963   -2.4013    0.7899 S   0  0
   -5.1911   -4.8459    1.6175 C   0  0
   -5.6905   -5.7273    2.6120 C   0  0
   -6.3274   -6.9294    2.2466 C   0  0
   -6.4750   -7.2658    0.8894 C   0  0
   -5.9841   -6.3976   -0.1013 C   0  0
   -5.3495   -5.2008    0.2640 C   0  0
   -7.2517   -8.7311    0.4491 Cl  0  0
   -4.1665    0.6187    0.3139 H   0  0
   -4.7044    2.1491   -1.3276 H   0  0
   -4.1150    4.0961   -2.6712 H   0  0
   -0.7842    2.2322    0.5310 H   0  0
   -0.8592    6.0623   -4.4975 H   0  0
   -0.8114    4.3497   -4.2057 H   0  0
   -2.6983    5.8769   -3.1650 H   0  0
   -1.5293    6.3541   -1.9835 H   0  0
    0.0655    5.4366   -0.4917 H   0  0
    0.7687    3.9013   -0.1173 H   0  0
    0.9672    3.4489   -2.6597 H   0  0
    2.0463    4.5738   -1.9024 H   0  0
    2.6720    5.5651   -3.9311 H   0  0
    1.6211    4.4374   -4.8089 H   0  0
    1.4595    6.1846   -5.0510 H   0  0
   -3.3312   -1.4123    4.2217 H   0  0
   -4.5510   -3.6903    4.1300 H   0  0
   -5.5945   -5.4988    3.6621 H   0  0
   -6.7000   -7.5856    3.0206 H   0  0
   -6.0904   -6.6417   -1.1485 H   0  0
   -4.9812   -4.5501   -0.5168 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  2  0
  4 10  1  0
  6  7  1  0
  6 30  1  0
  7  8  2  0
  7 31  1  0
  8  9  1  0
  8 14  1  0
  9 10  2  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  2  0
 22 27  1  0
 23 24  1  0
 23 46  1  0
 24 25  2  0
 24 47  1  0
 25 26  1  0
 25 28  1  0
 26 27  2  0
 26 48  1  0
 27 49  1  0
M  END
> <Name>
sulfonamide5HT2c_16

> <AbsoluteEnergy>
45.0533

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(s3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
31

> <FitValue>
2.49742

> <HBA_5>
1

> <HBA_5_atom>
5

> <HBA_5_fit>
0.855851

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
22

> <HYDROPHOBAromatic_2_fit>
0.816103

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
10

> <HYDROPHOBIC_3_fit>
0.239402

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
16

> <HYDROPHOBIC_4_fit>
0.586069

> <MapNumber>
1

> <MappedAtoms>
22,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
10,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
16,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
5,-1.605,-0.829,1.346,1.7,HBA_5.11
5,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
6.87418

> <pKi-5HT2c>
6.9

$$$$
sulfonamide5HT2c_12
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
   -3.9884   -2.8424    0.5017 C   0  0
   -4.5195   -3.5867    1.5857 C   0  0
   -5.2609   -4.8614    1.3546 C   0  0
   -4.3189   -3.0661    2.8902 C   0  0
   -3.6546   -1.8362    3.0934 C   0  0
   -3.1660   -1.0916    1.9954 C   0  0
   -3.3267   -1.6191    0.7029 C   0  0
   -2.3655    0.4558    2.1860 S   0  0
   -3.1670    1.5630    1.2629 N   0  0
   -2.7264    2.2868    0.1852 C   0  0
   -2.4776    0.8743    3.5711 O   0  0
   -3.6695    2.6163   -0.8239 C   0  0
   -3.2919    3.3148   -1.9916 C   0  0
   -1.9555    3.7364   -2.1825 C   0  0
   -0.9989    3.4825   -1.1705 C   0  0
   -1.3860    2.7494    0.0009 C   0  0
   -0.9917    0.3255    1.7354 O   0  0
    0.2483    6.1835   -2.8039 N   0  0
   -1.1428    5.9130   -3.2407 C   0  0
   -1.5389    4.4311   -3.4323 C   0  0
    0.3906    3.9875   -1.3783 C   0  0
    0.5302    5.5352   -1.4893 C   0  0
    0.5343    7.6158   -2.7707 C   0  0
   -5.3811   -5.8503    2.3622 C   0  0
   -6.0977   -7.0436    2.1351 C   0  0
   -6.7108   -7.2745    0.8922 C   0  0
   -6.5960   -6.3115   -0.1241 C   0  0
   -5.8813   -5.1217    0.1059 C   0  0
   -7.5951   -8.7238    0.6220 Cl  0  0
   -4.0696   -3.1868   -0.5175 H   0  0
   -4.6746   -3.5921    3.7641 H   0  0
   -3.5263   -1.4682    4.1022 H   0  0
   -2.9376   -1.0722   -0.1441 H   0  0
   -4.1288    1.6846    1.5226 H   0  0
   -4.7042    2.3221   -0.7162 H   0  0
   -4.0434    3.5166   -2.7375 H   0  0
   -0.6395    2.5506    0.7597 H   0  0
   -1.2839    6.3972   -4.2074 H   0  0
   -1.8360    6.4282   -2.5739 H   0  0
   -2.3473    4.3787   -4.1632 H   0  0
   -0.7208    3.8825   -3.9034 H   0  0
    0.8177    3.5159   -2.2635 H   0  0
    1.0170    3.6432   -0.5532 H   0  0
   -0.0553    6.0318   -0.7160 H   0  0
    1.5655    5.7551   -1.2330 H   0  0
    1.5737    7.7798   -2.4861 H   0  0
   -0.1189    8.1231   -2.0595 H   0  0
    0.3783    8.0483   -3.7591 H   0  0
   -4.9209   -5.7174    3.3303 H   0  0
   -6.1682   -7.7724    2.9309 H   0  0
   -7.0524   -6.4625   -1.0944 H   0  0
   -5.8300   -4.4116   -0.7071 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  2  0
  3 28  1  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  2  0
 10 16  1  0
 12 13  1  0
 12 35  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_12

> <AbsoluteEnergy>
61.2588

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
53

> <FitValue>
2.20032

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.666904

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
3

> <HYDROPHOBAromatic_2_fit>
0.746521

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
12

> <HYDROPHOBIC_3_fit>
0.28009

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
22

> <HYDROPHOBIC_4_fit>
0.506801

> <MapNumber>
1

> <MappedAtoms>
3,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
12,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
22,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
17,-1.605,-0.829,1.346,1.7,HBA_5.11
17,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
8.64969

> <pKi-5HT2c>
7.7

$$$$
sulfonamide5HT2c_17
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
   -5.1853   -2.7721    2.2227 C   0  0
   -4.6860   -3.8305    1.4346 C   0  0
   -5.3613   -5.1537    1.4178 C   0  0
   -3.5419   -3.6345    0.6351 C   0  0
   -2.9021   -2.3810    0.6093 C   0  0
   -3.4111   -1.3165    1.3809 C   0  0
   -4.5507   -1.5162    2.1873 C   0  0
   -2.6686    0.2490    1.3115 S   0  0
   -3.4650    1.0779    0.1469 N   0  0
   -2.9850    2.1662   -0.4965 C   0  0
   -1.2686    0.0842    0.9469 O   0  0
   -3.6905    2.7033   -1.6056 C   0  0
   -3.1684    3.7948   -2.3318 C   0  0
   -1.9269    4.3730   -1.9649 C   0  0
   -1.2371    3.8825   -0.8278 C   0  0
   -1.7783    2.7978   -0.0945 C   0  0
   -2.8713    0.9356    2.5813 O   0  0
    1.1464    5.0249   -2.6222 N   0  0
   -0.0454    5.0375   -3.4911 C   0  0
   -1.3404    5.4722   -2.7731 C   0  0
    0.0548    4.4890   -0.4159 C   0  0
    1.1807    4.1840   -1.4247 C   0  0
    2.3055    5.8621   -2.9618 C   0  0
   -5.3223   -5.9363    2.5990 C   0  0
   -5.9862   -7.1695    2.4106 C   0  0
   -6.5089   -7.2922    1.1038 C   0  0
   -6.1914   -5.9102    0.1467 S   0  0
   -7.2764   -8.4609    0.5291 C   0  0
   -6.0562   -2.9215    2.8489 H   0  0
   -3.1496   -4.4456    0.0335 H   0  0
   -2.0236   -2.2408   -0.0077 H   0  0
   -4.9431   -0.7045    2.7816 H   0  0
   -4.4028    0.7812   -0.0509 H   0  0
   -4.6352    2.2838   -1.9172 H   0  0
   -3.7232    4.1861   -3.1727 H   0  0
   -1.2410    2.4590    0.7802 H   0  0
    0.1334    5.7272   -4.3169 H   0  0
   -0.1606    4.0528   -3.9568 H   0  0
   -2.0609    5.8065   -3.5247 H   0  0
   -1.1595    6.3463   -2.1426 H   0  0
   -0.0620    5.5643   -0.2754 H   0  0
    0.3515    4.1012    0.5625 H   0  0
    1.1703    3.1331   -1.7221 H   0  0
    2.1349    4.3317   -0.9196 H   0  0
    2.8335    6.1689   -2.0591 H   0  0
    2.9966    5.3043   -3.5956 H   0  0
    1.9906    6.7647   -3.4917 H   0  0
   -4.8497   -5.6414    3.5317 H   0  0
   -6.0723   -7.9331    3.1789 H   0  0
   -6.6858   -8.9580   -0.2389 H   0  0
   -7.5185   -9.1869    1.3077 H   0  0
   -8.2088   -8.1168    0.0789 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  2  0
 10 16  1  0
 12 13  1  0
 12 34  1  0
 13 14  2  0
 13 35  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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
M  END
> <Name>
sulfonamide5HT2c_17

> <AbsoluteEnergy>
48.918

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)c4ccc(C)s4)cc2CC1

> <ConfNumber>
59

> <FitValue>
2.1016

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.793842

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0.552588

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
4

> <HYDROPHOBIC_3_fit>
0.0895312

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.665639

> <MapNumber>
1

> <MappedAtoms>
4,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
11,-1.605,-0.829,1.346,1.7,HBA_5.11
11,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.84791

> <pKi-5HT2c>
7.9

$$$$
sulfonamide5HT2c_14
  SciTegic09262222253D

 53 56  0  0  0  0            999 V2000
   -4.1130   -3.1828    0.3633 C   0  0
   -4.6656   -3.7870    1.5268 C   0  0
   -5.2704   -5.1542    1.4861 C   0  0
   -4.6149   -3.0395    2.7333 C   0  0
   -4.0288   -1.7595    2.7760 C   0  0
   -3.4680   -1.1965    1.6155 C   0  0
   -3.5164   -1.9120    0.4123 C   0  0
   -2.6956    0.3640    1.6224 S   0  0
   -3.4653    1.2938    0.5078 N   0  0
   -2.9409    2.3121   -0.2297 C   0  0
   -1.3120    0.1548    1.2306 O   0  0
   -3.7385    2.9026   -1.2493 C   0  0
   -3.2356    3.9369   -2.0675 C   0  0
   -1.9150    4.4144   -1.8907 C   0  0
   -1.1032    3.8567   -0.8678 C   0  0
   -1.6248    2.8219   -0.0403 C   0  0
   -2.8461    0.9969    2.9199 O   0  0
    1.0399    4.8737   -3.0375 N   0  0
   -0.2632    4.9984   -3.7072 C   0  0
   -1.3885    5.4872   -2.7751 C   0  0
    0.2858    4.3523   -0.6736 C   0  0
    1.2248    4.0167   -1.8516 C   0  0
    2.1771    5.6374   -3.5543 C   0  0
   -5.0073   -6.0364    0.4041 C   0  0
   -5.5585   -7.3280    0.3582 C   0  0
   -6.3844   -7.7702    1.4035 C   0  0
   -6.6703   -6.9242    2.4841 C   0  0
   -6.1230   -5.6289    2.5214 C   0  0
   -6.9425   -9.0983    1.3710 C   0  0
   -7.3947  -10.1668    1.3584 N   0  0
   -4.1288   -3.6699   -0.5991 H   0  0
   -5.0153   -3.4239    3.6590 H   0  0
   -4.0087   -1.2124    3.7069 H   0  0
   -3.0925   -1.4855   -0.4850 H   0  0
   -4.4499    1.1245    0.4262 H   0  0
   -4.7516    2.5655   -1.4206 H   0  0
   -3.8690    4.3588   -2.8333 H   0  0
   -0.9916    2.4309    0.7421 H   0  0
   -0.1679    5.7073   -4.5307 H   0  0
   -0.5214    4.0451   -4.1704 H   0  0
   -2.1962    5.8820   -3.3951 H   0  0
   -1.0519    6.3342   -2.1763 H   0  0
    0.2738    5.4279   -0.4879 H   0  0
    0.7064    3.9139    0.2330 H   0  0
    1.1150    2.9727   -2.1478 H   0  0
    2.2527    4.1079   -1.4995 H   0  0
    3.0412    5.5631   -2.8945 H   0  0
    2.4604    5.2617   -4.5370 H   0  0
    1.9104    6.6901   -3.6461 H   0  0
   -4.3733   -5.7537   -0.4218 H   0  0
   -5.3361   -7.9696   -0.4841 H   0  0
   -7.3077   -7.2510    3.2938 H   0  0
   -6.3821   -5.0127    3.3692 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  2  0
  3 28  1  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  2  0
 10 16  1  0
 12 13  1  0
 12 36  1  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 52  1  0
 28 53  1  0
 29 30  3  0
M  END
> <Name>
sulfonamide5HT2c_14

> <AbsoluteEnergy>
63.0977

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)c4ccc(cc4)C#N)cc2CC1

> <ConfNumber>
48

> <FitValue>
1.98562

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.79485

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
17

> <HYDROPHOBAromatic_2_fit>
0.527169

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
7

> <HYDROPHOBIC_3_fit>
-0.00552672

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.66913

> <MapNumber>
1

> <MappedAtoms>
17,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
7,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
11,-1.605,-0.829,1.346,1.7,HBA_5.11
11,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.60426

> <pKi-5HT2c>
7

$$$$
sulfonamide5HT2c_11
  SciTegic09262222253D

 54 56  0  0  0  0            999 V2000
   -3.9205    1.2979   -0.0111 C   0  0
   -3.4863    1.4883   -1.3360 C   0  0
   -3.9205    2.7026   -2.1050 C   0  0
   -3.0181    3.9244   -1.8524 C   0  0
   -2.6341    0.5373   -1.9292 C   0  0
   -2.2116   -0.5889   -1.1991 C   0  0
   -2.6181   -0.7576    0.1390 C   0  0
   -3.4847    0.1813    0.7226 C   0  0
   -1.5774    3.7555   -2.3679 C   0  0
   -0.7249    5.0108   -2.1527 C   0  0
   -2.0906   -2.1038    1.1066 S   0  0
   -0.8971   -2.9600    0.3787 N   0  0
    0.3314   -2.4991    0.0387 C   0  0
   -3.2246   -3.0019    1.2636 O   0  0
    1.2517   -3.3672   -0.6121 C   0  0
    2.5285   -2.9109   -1.0027 C   0  0
    2.9272   -1.5761   -0.7535 C   0  0
    2.0286   -0.6906   -0.0984 C   0  0
    0.7469   -1.1611    0.2987 C   0  0
   -1.5818   -1.6109    2.3748 O   0  0
    4.9080    0.6516    0.4806 N   0  0
    5.1833   -0.7145   -0.0100 C   0  0
    4.2711   -1.1138   -1.1837 C   0  0
    2.4126    0.7169    0.1657 C   0  0
    3.6040    0.8652    1.1331 C   0  0
    6.0164    1.1075    1.3364 C   0  0
   -4.5897    2.0106    0.4523 H   0  0
   -3.9496    2.4757   -3.1708 H   0  0
   -4.9477    2.9496   -1.8358 H   0  0
   -3.4719    4.7889   -2.3365 H   0  0
   -3.0021    4.1620   -0.7870 H   0  0
   -2.3058    0.6613   -2.9498 H   0  0
   -1.5711   -1.3087   -1.6834 H   0  0
   -3.8244    0.0505    1.7382 H   0  0
   -1.0908    2.9149   -1.8663 H   0  0
   -1.6025    3.5181   -3.4307 H   0  0
   -1.1415    5.8616   -2.6892 H   0  0
   -0.6759    5.2726   -1.0946 H   0  0
    0.2948    4.8579   -2.5104 H   0  0
   -1.1249   -3.9143    0.1630 H   0  0
    0.9904   -4.3960   -0.8196 H   0  0
    3.2042   -3.5975   -1.5009 H   0  0
    0.0853   -0.4755    0.8073 H   0  0
    6.2219   -0.7692   -0.3596 H   0  0
    5.1118   -1.4282    0.8148 H   0  0
    4.7658   -1.9027   -1.7538 H   0  0
    4.1642   -0.2886   -1.8856 H   0  0
    1.5752    1.2572    0.5977 H   0  0
    2.6208    1.2200   -0.7807 H   0  0
    3.5185    0.2057    2.0033 H   0  0
    3.5935    1.8901    1.5096 H   0  0
    6.0640    0.5277    2.2563 H   0  0
    6.9808    1.0182    0.8327 H   0  0
    5.8905    2.1529    1.6090 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
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 12  1  0
 11 14  2  0
 11 20  2  0
 12 13  1  0
 12 40  1  0
 13 15  2  0
 13 19  1  0
 15 16  1  0
 15 41  1  0
 16 17  2  0
 16 42  1  0
 17 18  1  0
 17 23  1  0
 18 19  2  0
 18 24  1  0
 19 43  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 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
 26 52  1  0
 26 53  1  0
 26 54  1  0
M  END
> <Name>
sulfonamide5HT2c_11

> <AbsoluteEnergy>
35.9551

> <Canonical_Smiles>
CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc3CCN(C)CCc3c2

> <ConfNumber>
12

> <FitValue>
1.888

> <HBA_5>
1

> <HBA_5_atom>
20

> <HBA_5_fit>
0.620887

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
14

> <HYDROPHOBIC_3_fit>
0.0377049

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
18

> <HYDROPHOBIC_4_fit>
0.434797

> <MapNumber>
1

> <MappedAtoms>
21,4.148,0.707,0.367,1.7,PosIonizable_1.11
14,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
18,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
20,-1.605,-0.829,1.346,1.7,HBA_5.11
20,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Pharmprint>
'101110'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
21

> <PosIonizable_1_fit>
0.794611

> <RelativeEnergy>
2.21308

> <pKi-5HT2c>
8

$$$$
sulfonamide5HT2c_13
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
   -3.7384   -3.1288    0.6866 C   0  0
   -4.4824   -3.6424    1.7827 C   0  0
   -5.1531   -4.9745    1.7016 C   0  0
   -4.5669   -2.8349    2.9458 C   0  0
   -3.9620   -1.5626    2.9977 C   0  0
   -3.2560   -1.0658    1.8835 C   0  0
   -3.1430   -1.8601    0.7346 C   0  0
   -2.5157    0.5106    1.8598 S   0  0
   -3.3424    1.3942    0.7491 N   0  0
   -2.8814    2.3950   -0.0548 C   0  0
   -1.1340    0.3389    1.4433 O   0  0
   -3.7701    2.9616   -1.0093 C   0  0
   -3.3509    3.9841   -1.8883 C   0  0
   -2.0238    4.4710   -1.8400 C   0  0
   -1.1174    3.9336   -0.8917 C   0  0
   -1.5535    2.9106    0.0009 C   0  0
   -2.6599    1.1553    3.1533 O   0  0
    0.8664    5.0759   -3.2675 N   0  0
   -0.5166    5.0515   -3.7835 C   0  0
   -1.5832    5.5342   -2.7788 C   0  0
    0.2782    4.4459   -0.8474 C   0  0
    1.0925    4.1508   -2.1305 C   0  0
    1.8352    4.8025   -4.3360 C   0  0
   -5.4269   -5.5553    0.4373 C   0  0
   -6.0509   -6.8064    0.3260 C   0  0
   -6.4316   -7.5124    1.4757 C   0  0
   -6.1824   -6.9622    2.7489 C   0  0
   -5.5452   -5.7076    2.8578 C   0  0
   -7.0274   -8.6987    1.3415 F   0  0
   -6.6559   -7.8234    4.1680 Cl  0  0
   -3.5985   -3.6917   -0.2239 H   0  0
   -5.1022   -3.1656    3.8235 H   0  0
   -4.0435   -0.9658    3.8949 H   0  0
   -2.5954   -1.4945   -0.1222 H   0  0
   -4.3263    1.2054    0.7239 H   0  0
   -4.7931    2.6181   -1.0843 H   0  0
   -4.0540    4.3893   -2.6011 H   0  0
   -0.8459    2.5374    0.7244 H   0  0
   -0.5655    5.7180   -4.6454 H   0  0
   -0.7542    4.0559   -4.1657 H   0  0
   -2.4417    5.8999   -3.3452 H   0  0
   -1.2241    6.4006   -2.2205 H   0  0
    0.2721    5.5166   -0.6372 H   0  0
    0.8024    3.9946   -0.0020 H   0  0
    0.9355    3.1200   -2.4575 H   0  0
    2.1465    4.2115   -1.8531 H   0  0
    2.8545    4.8950   -3.9591 H   0  0
    1.6971    3.7958   -4.7339 H   0  0
    1.7137    5.5188   -5.1502 H   0  0
   -5.1737   -5.0639   -0.4891 H   0  0
   -6.2394   -7.2237   -0.6526 H   0  0
   -5.3586   -5.3139    3.8467 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  2  0
  3 28  1  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  2  0
 10 16  1  0
 12 13  1  0
 12 36  1  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 30  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_13

> <AbsoluteEnergy>
56.2531

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)c4ccc(F)c(Cl)c4)cc2CC1

> <ConfNumber>
23

> <FitValue>
1.84032

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.719214

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0.442207

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
7

> <HYDROPHOBIC_3_fit>
0.0422274

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.636674

> <MapNumber>
1

> <MappedAtoms>
7,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
11,-1.605,-0.829,1.346,1.7,HBA_5.11
11,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
2.97516

> <pKi-5HT2c>
7.5

$$$$
Nitromifene
  SciTegic09262222253D

 61 64  0  0  0  0            999 V2000
   -2.5604   -0.3359    0.1166 C   0  0
   -2.4871   -1.5320    0.7887 C   0  0
   -1.3038    0.4662   -0.1555 C   0  0
   -3.8681    0.2480   -0.3994 C   0  0
   -3.6273   -2.5325    0.7067 C   0  0
   -1.4053   -1.8732    1.5464 N   0  3
   -0.1802   -0.1771   -0.7054 C   0  0
   -1.2317    1.8425    0.1395 C   0  0
   -3.9391    0.8356   -1.6794 C   0  0
   -5.0336    0.2118    0.3932 C   0  0
   -4.1140   -3.1259    1.8886 C   0  0
   -4.2022   -2.8880   -0.5319 C   0  0
   -1.1735   -3.0579    1.6828 O   0  0
   -0.7352   -0.9793    2.0717 O   0  5
    1.0139    0.5289   -0.9024 C   0  0
   -0.0265    2.5428   -0.0462 C   0  0
   -5.1537    1.3472   -2.1652 C   0  0
   -6.2496    0.7160   -0.0962 C   0  0
   -5.1718   -4.0486    1.8352 C   0  0
   -5.2596   -3.8117   -0.5826 C   0  0
    1.1193    1.8869   -0.5329 C   0  0
   -6.3229    1.2823   -1.3886 C   0  0
   -5.7463   -4.3896    0.6011 C   0  0
    2.2543    2.5760   -0.6223 O   0  0
   -7.4471    1.7562   -1.9169 O   0  0
    3.5389    1.9359   -0.6774 C   0  0
   -8.7028    1.6760   -1.2360 C   0  0
    3.9595    1.4102    0.7175 C   0  0
    4.6914    0.1327    0.6915 N   0  0
    5.7432   -0.0683   -0.3029 C   0  0
    3.8931   -1.0863    0.7540 C   0  0
    5.4497   -1.4130   -0.9658 C   0  0
    4.7661   -2.1840    0.1598 C   0  0
   -0.2291   -1.2219   -0.9757 H   0  0
   -2.0959    2.3665    0.5178 H   0  0
   -3.0598    0.8957   -2.3063 H   0  0
   -5.0082   -0.2051    1.3901 H   0  0
   -3.6776   -2.8723    2.8442 H   0  0
   -3.8368   -2.4547   -1.4520 H   0  0
    1.8406   -0.0029   -1.3430 H   0  0
    0.0184    3.5941    0.1937 H   0  0
   -5.1869    1.7935   -3.1483 H   0  0
   -7.1212    0.6577    0.5388 H   0  0
   -5.5433   -4.4957    2.7454 H   0  0
   -5.6986   -4.0794   -1.5335 H   0  0
   -6.5619   -5.0965    0.5610 H   0  0
    4.2594    2.6882   -1.0030 H   0  0
    3.5521    1.1726   -1.4546 H   0  0
   -8.6670    2.2516   -0.3096 H   0  0
   -9.4774    2.0923   -1.8791 H   0  0
   -8.9490    0.6343   -1.0240 H   0  0
    3.0903    1.3008    1.3669 H   0  0
    4.5871    2.1581    1.2022 H   0  0
    6.6974   -0.0938    0.2026 H   0  0
    5.7836    0.7332   -1.0268 H   0  0
    3.5964   -1.2945    1.7719 H   0  0
    2.9996   -0.9802    0.1655 H   0  0
    4.7705   -1.2829   -1.7967 H   0  0
    6.3413   -1.9036   -1.3288 H   0  0
    4.1950   -3.0295   -0.1982 H   0  0
    5.4901   -2.5384    0.8813 H   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
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
M  CHG  2   6   1  14  -1
M  END
> <Name>
Nitromifene

> <AbsoluteEnergy>
84.0339

> <Canonical_Smiles>
COc1ccc(cc1)\C(=C(/c2ccccc2)\[N+](=O)[O-])\c3ccc(OCCN4CCCC4)cc3

> <ConfNumber>
50

> <FitValue>
1.7131

> <HBA_5>
1

> <HBA_5_atom>
14

> <HBA_5_fit>
0.639549

> <HBA_6>
1

> <HBA_6_atom>
24

> <HBA_6_fit>
0.526305

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
-0.0141997

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
26

> <HYDROPHOBIC_3_fit>
-0.1858

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <MapNumber>
1

> <MappedAtoms>
28,4.148,0.707,0.367,1.7,PosIonizable_1.11
26,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
14,-1.605,-0.829,1.346,1.7,HBA_5.11
14,0.88,-1.3,2.94,2.3,HBA_5.21
24,1.699,2.805,0.211,1.7,HBA_6.11
24,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBAromatic_2,HYDROPHOBIC_3,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C27H28N2O4

> <Molecular_Weight>
444.535

> <Pharmprint>
'111011'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
28

> <PosIonizable_1_fit>
0.747252

> <RelativeEnergy>
6.43523

> <activityclass>
EstrogenAntagonist

> <cas_rn>
10448-84-7

$$$$
sulfonamide5HT2c_08
  SciTegic09262222253D

 48 50  0  0  0  0            999 V2000
   -1.1863    5.2005    1.6188 C   0  0
   -0.1072    6.0236    1.2387 C   0  0
   -0.2360    7.5141    1.3145 C   0  0
    0.1277    8.2528    0.0059 C   0  0
    1.0877    5.4307    0.7828 C   0  0
    1.1707    4.0382    0.6212 C   0  0
    0.0662    3.2267    0.9368 C   0  0
   -1.0960    3.8075    1.4775 C   0  0
   -0.7224    7.8912   -1.2286 C   0  0
   -0.1744    6.7208   -2.0597 C   0  0
    0.1118    1.5219    0.6165 S   0  0
   -0.6778    1.1499   -0.7779 N   0  0
   -1.8166    1.7300   -1.2283 C   0  0
   -0.5693    0.8254    1.6952 O   0  0
   -2.9608    0.9194   -1.4684 C   0  0
   -4.1904    1.4933   -1.8659 C   0  0
   -4.3000    2.8958   -2.0316 C   0  0
   -3.1524    3.7133   -1.8457 C   0  0
   -1.9193    3.1266   -1.4759 C   0  0
    1.4936    1.1006    0.4553 O   0  0
   -3.2244    5.1846   -2.0334 C   0  0
   -4.5794    5.7301   -1.9632 N   0  0
   -5.5000    4.9883   -2.8313 C   0  0
   -5.6064    3.5135   -2.3825 C   0  0
   -2.0921    5.6353    2.0150 H   0  0
   -1.2520    7.7933    1.6006 H   0  0
    0.4079    7.8729    2.1197 H   0  0
    1.1882    8.1366   -0.2239 H   0  0
   -0.0007    9.3182    0.1983 H   0  0
    1.9454    6.0438    0.5446 H   0  0
    2.0833    3.5975    0.2478 H   0  0
   -1.9253    3.1831    1.7748 H   0  0
   -1.7583    7.7099   -0.9367 H   0  0
   -0.7513    8.7633   -1.8827 H   0  0
    0.8728    6.8781   -2.3186 H   0  0
   -0.7314    6.6184   -2.9916 H   0  0
   -0.2538    5.7764   -1.5312 H   0  0
   -0.3684    0.3254   -1.2546 H   0  0
   -2.9085   -0.1534   -1.3429 H   0  0
   -5.0478    0.8576   -2.0361 H   0  0
   -1.0542    3.7629   -1.3835 H   0  0
   -2.7833    5.4365   -2.9987 H   0  0
   -2.6244    5.6744   -1.2667 H   0  0
   -4.5588    6.7188   -2.2538 H   0  0
   -5.1486    5.0469   -3.8625 H   0  0
   -6.4821    5.4599   -2.8069 H   0  0
   -6.0946    2.9313   -3.1658 H   0  0
   -6.2504    3.4533   -1.5033 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
 10 37  1  0
 11 12  1  0
 11 14  2  0
 11 20  2  0
 12 13  1  0
 12 38  1  0
 13 15  2  0
 13 19  1  0
 15 16  1  0
 15 39  1  0
 16 17  2  0
 16 40  1  0
 17 18  1  0
 17 24  1  0
 18 19  2  0
 18 21  1  0
 19 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 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
M  END
> <Name>
sulfonamide5HT2c_08

> <AbsoluteEnergy>
41.981

> <Canonical_Smiles>
CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc3CCNCc3c2

> <ConfNumber>
49

> <FitValue>
1.68653

> <HBA_5>
1

> <HBA_5_atom>
14

> <HBA_5_fit>
0.306469

> <HBA_6>
1

> <HBA_6_atom>
20

> <HBA_6_fit>
-0.0596556

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
9

> <HYDROPHOBIC_3_fit>
0.857042

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
19

> <HYDROPHOBIC_4_fit>
0.582678

> <MapNumber>
1

> <MappedAtoms>
9,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
19,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
14,-1.605,-0.829,1.346,1.7,HBA_5.11
14,0.88,-1.3,2.94,2.3,HBA_5.21
20,1.699,2.805,0.211,1.7,HBA_6.11
20,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.45881

> <pKi-5HT2c>
7.5

$$$$
sulfonamide5HT2c_10
  SciTegic09262222253D

 51 53  0  0  0  0            999 V2000
   -3.8640    1.3946    0.6128 C   0  0
   -3.5679    1.3825   -0.7661 C   0  0
   -3.8465    2.5934   -1.6112 C   0  0
   -2.8886    3.7830   -1.3839 C   0  0
   -3.0212    0.2157   -1.3396 C   0  0
   -2.7877   -0.9231   -0.5485 C   0  0
   -3.0883   -0.9078    0.8277 C   0  0
   -3.6363    0.2523    1.4037 C   0  0
   -1.5278    3.6471   -2.0908 C   0  0
   -0.6807    4.9244   -1.9985 C   0  0
   -2.7467   -2.3024    1.8093 S   0  0
   -3.4544   -3.6288    1.1524 N   0  0
   -4.6733   -4.1416    1.4624 C   0  0
   -3.2240   -2.1060    3.1696 O   0  0
   -5.0023   -5.4604    1.0439 C   0  0
   -6.2414   -6.0444    1.3855 C   0  0
   -7.1868   -5.3239    2.1560 C   0  0
   -6.8901   -3.9954    2.5653 C   0  0
   -5.6466   -3.4135    2.2017 C   0  0
   -1.3119   -2.5271    1.7560 O   0  0
   -9.0775   -4.9461    4.7372 N   0  0
   -8.6225   -6.1558    4.0548 C   0  0
   -8.4703   -5.9674    2.5318 C   0  0
   -7.8655   -3.2152    3.3720 C   0  0
   -8.1282   -3.8237    4.7696 C   0  0
   -4.2712    2.2849    1.0681 H   0  0
   -3.8543    2.3286   -2.6702 H   0  0
   -4.8657    2.9189   -1.3948 H   0  0
   -3.3761    4.6799   -1.7677 H   0  0
   -2.7412    3.9637   -0.3183 H   0  0
   -2.7814    0.1903   -2.3927 H   0  0
   -2.3732   -1.8119   -0.9992 H   0  0
   -3.8819    0.2719    2.4551 H   0  0
   -0.9738    2.8086   -1.6657 H   0  0
   -1.6903    3.4092   -3.1443 H   0  0
   -1.1885    5.7700   -2.4632 H   0  0
   -0.4796    5.1848   -0.9602 H   0  0
    0.2765    4.7954   -2.5017 H   0  0
   -2.9399   -4.0620    0.4096 H   0  0
   -4.3051   -6.0427    0.4586 H   0  0
   -6.4606   -7.0498    1.0561 H   0  0
   -5.4564   -2.3948    2.5041 H   0  0
   -9.9737   -4.6331    4.3358 H   0  0
   -7.6996   -6.5150    4.5131 H   0  0
   -9.3640   -6.9354    4.2347 H   0  0
   -8.5470   -6.9498    2.0586 H   0  0
   -9.3032   -5.3908    2.1244 H   0  0
   -7.4998   -2.1948    3.5078 H   0  0
   -8.7992   -3.1110    2.8167 H   0  0
   -7.1978   -4.1339    5.2487 H   0  0
   -8.5510   -3.0491    5.4123 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
 12 39  1  0
 13 15  2  0
 13 19  1  0
 15 16  1  0
 15 40  1  0
 16 17  2  0
 16 41  1  0
 17 18  1  0
 17 23  1  0
 18 19  2  0
 18 24  1  0
 19 42  1  0
 21 22  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 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
M  END
> <Name>
sulfonamide5HT2c_10

> <AbsoluteEnergy>
35.8256

> <Canonical_Smiles>
CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc3CCNCCc3c2

> <ConfNumber>
16

> <FitValue>
1.63411

> <HBA_5>
1

> <HBA_5_atom>
20

> <HBA_5_fit>
0.375797

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
1

> <HYDROPHOBAromatic_2_fit>
0.994659

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
20

> <HYDROPHOBIC_3_fit>
-0.130528

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
20

> <HYDROPHOBIC_4_fit>
0.394179

> <MapNumber>
1

> <MappedAtoms>
1,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
20,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
20,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
20,-1.605,-0.829,1.346,1.7,HBA_5.11
20,0.88,-1.3,2.94,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
3.68468

> <pKi-5HT2c>
7.3

$$$$
sulfonamide5HT2c_07
  SciTegic09262222253D

 48 50  0  0  0  0            999 V2000
   -1.6038    5.0514   -0.8508 C   0  0
   -1.3465    5.9271    0.2174 C   0  0
   -1.7347    7.3657    0.0895 C   0  0
   -0.7082    8.1962   -0.7098 C   0  0
   -0.7212    5.4367    1.3821 C   0  0
   -0.3578    4.0802    1.4735 C   0  0
   -0.6081    3.2114    0.3959 C   0  0
   -1.1991    3.7157   -0.7789 C   0  0
   -0.4780    7.7486   -2.1716 C   0  0
    0.7383    6.8258   -2.3718 C   0  0
   -0.1855    1.5243    0.5041 S   0  0
   -1.2014    0.6772   -0.4627 N   0  0
   -2.5362    0.8969   -0.4912 C   0  0
   -0.3394    1.0525    1.8698 O   0  0
   -3.2508    0.7503   -1.7022 C   0  0
   -4.6428    0.9789   -1.7407 C   0  0
   -5.3468    1.4007   -0.5846 C   0  0
   -4.6485    1.5506    0.6257 C   0  0
   -3.2526    1.3113    0.6592 C   0  0
   -5.5891    1.9845    1.7166 C   0  0
   -6.7724    2.4134    0.9394 N   0  0
   -6.7966    1.7581   -0.3914 C   0  0
    1.1612    1.3533   -0.0136 O   0  0
   -8.0473    2.4669    1.6474 C   0  0
   -2.1072    5.3990   -1.7401 H   0  0
   -2.7163    7.4379   -0.3842 H   0  0
   -1.8574    7.8055    1.0801 H   0  0
   -1.0771    9.2226   -0.7286 H   0  0
    0.2417    8.2428   -0.1768 H   0  0
   -0.5189    6.1011    2.2097 H   0  0
    0.1132    3.7080    2.3715 H   0  0
   -1.3588    3.0873   -1.6413 H   0  0
   -1.3801    7.2999   -2.5872 H   0  0
   -0.3055    8.6390   -2.7777 H   0  0
    1.6595    7.3460   -2.1068 H   0  0
    0.6958    5.9213   -1.7701 H   0  0
    0.8228    6.5261   -3.4162 H   0  0
   -0.8072   -0.0391   -1.0395 H   0  0
   -2.7435    0.4592   -2.6110 H   0  0
   -5.1805    0.8402   -2.6672 H   0  0
   -2.7495    1.4532    1.6048 H   0  0
   -5.8311    1.1456    2.3557 H   0  0
   -5.1960    2.8001    2.3046 H   0  0
   -7.1625    2.4394   -1.1465 H   0  0
   -7.4045    0.8642   -0.3718 H   0  0
   -8.8128    2.9199    1.0161 H   0  0
   -8.3706    1.4631    1.9245 H   0  0
   -7.9496    3.0640    2.5551 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
 10 37  1  0
 11 12  1  0
 11 14  2  0
 11 23  2  0
 12 13  1  0
 12 38  1  0
 13 15  2  0
 13 19  1  0
 15 16  1  0
 15 39  1  0
 16 17  2  0
 16 40  1  0
 17 18  1  0
 17 22  1  0
 18 19  2  0
 18 20  1  0
 19 41  1  0
 20 21  1  0
 20 42  1  0
 20 43  1  0
 21 22  1  0
 21 24  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
M  END
> <Name>
sulfonamide5HT2c_07

> <AbsoluteEnergy>
61.3968

> <Canonical_Smiles>
CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc3CN(C)Cc3c2

> <ConfNumber>
48

> <FitValue>
1.60853

> <HBA_5>
1

> <HBA_5_atom>
14

> <HBA_5_fit>
-0.0224186

> <HBA_6>
1

> <HBA_6_atom>
23

> <HBA_6_fit>
0.421272

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
3

> <HYDROPHOBIC_3_fit>
0.670967

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
23

> <HYDROPHOBIC_4_fit>
0.538711

> <MapNumber>
1

> <MappedAtoms>
3,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
23,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
14,-1.605,-0.829,1.346,1.7,HBA_5.11
14,0.88,-1.3,2.94,2.3,HBA_5.21
23,1.699,2.805,0.211,1.7,HBA_6.11
23,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
8.05959

> <pKi-5HT2c>
8

$$$$
Levormeloxifene
  SciTegic09262222253D

 69 73  0  0  1  0            999 V2000
   -4.0354   -0.5681   -0.0922 C   0  0  3  0  0  0
   -3.0393    0.5167   -0.3701 C   0  0
   -3.5174   -1.5955    0.9691 C   0  0  3  0  0  0
   -5.3977   -0.0153    0.2761 C   0  0
   -1.7057    0.4061    0.1194 C   0  0
   -3.3939    1.6630   -1.1338 C   0  0
   -4.3835   -2.8304    1.0970 C   0  0
   -2.0068   -1.9151    0.7716 C   0  0
   -6.4971   -0.2031   -0.5856 C   0  0
   -5.5907    0.6932    1.4797 C   0  0
   -1.2829   -0.6780    0.8035 O   0  0
   -0.7778    1.4494   -0.1079 C   0  0
   -2.4553    2.6899   -1.3753 C   0  0
   -4.7948   -3.2719    2.3735 C   0  0
   -4.7931   -3.5599   -0.0405 C   0  0
   -1.4465   -2.7593    1.9305 C   0  0
   -1.6836   -2.6142   -0.5671 C   0  0
   -7.7637    0.2986   -0.2438 C   0  0
   -6.8596    1.1872    1.8221 C   0  0
   -1.1357    2.5917   -0.8603 C   0  0
   -5.5999   -4.4139    2.5094 C   0  0
   -5.6036   -4.6990    0.0959 C   0  0
   -7.9656    0.9854    0.9662 C   0  0
   -0.1870    3.5336   -1.0600 O   0  0
   -6.0042   -5.1274    1.3709 C   0  0
   -9.1966    1.4134    1.2312 O   0  0
   -0.4286    4.6933   -1.8620 C   0  0
   -9.6610    1.7227    2.5538 C   0  0
  -10.0161    0.4383    3.3275 C   0  0
   -8.8272   -0.2927    3.7725 N   0  0
   -8.1882    0.2022    4.9793 C   0  0
   -9.0053   -1.7158    4.0110 C   0  0
   -7.1423   -0.8521    5.3079 C   0  0
   -7.8223   -2.1557    4.8755 C   0  0
   -4.1234   -1.0861   -1.0482 H   0  0
   -3.5492   -1.0851    1.9342 H   0  0
   -4.3892    1.7646   -1.5413 H   0  0
   -6.3746   -0.7350   -1.5174 H   0  0
   -4.7605    0.8624    2.1494 H   0  0
    0.2219    1.3708    0.2940 H   0  0
   -2.7631    3.5458   -1.9566 H   0  0
   -4.4907   -2.7333    3.2589 H   0  0
   -4.4862   -3.2529   -1.0295 H   0  0
   -1.6495   -2.2882    2.8929 H   0  0
   -1.8793   -3.7591    1.9500 H   0  0
   -0.3654   -2.8732    1.8440 H   0  0
   -2.0938   -3.6226   -0.6062 H   0  0
   -2.0638   -2.0626   -1.4257 H   0  0
   -0.6056   -2.7054   -0.7003 H   0  0
   -8.5955    0.1516   -0.9178 H   0  0
   -6.9594    1.7227    2.7519 H   0  0
   -5.9092   -4.7437    3.4901 H   0  0
   -5.9189   -5.2467   -0.7800 H   0  0
   -6.6232   -6.0057    1.4759 H   0  0
   -1.2139    5.3042   -1.4132 H   0  0
    0.4873    5.2827   -1.9108 H   0  0
   -0.7070    4.3989   -2.8765 H   0  0
   -8.9655    2.3764    3.0802 H   0  0
  -10.5753    2.3029    2.4299 H   0  0
  -10.6365    0.6783    4.1916 H   0  0
  -10.6208   -0.2039    2.6861 H   0  0
   -7.7582    1.1800    4.8236 H   0  0
   -8.9154    0.2754    5.7766 H   0  0
   -9.0539   -2.2511    3.0741 H   0  0
   -9.9322   -1.8828    4.5420 H   0  0
   -6.8630   -0.8506    6.3514 H   0  0
   -6.2498   -0.6848    4.7209 H   0  0
   -8.1636   -2.7249    5.7284 H   0  0
   -7.1365   -2.7773    4.3210 H   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  2  0
 12 20  2  0
 14 21  1  0
 15 22  2  0
 18 23  2  0
 20 24  1  0
 21 25  2  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  1  0
 19 23  1  0
 22 25  1  0
 33 34  1  0
  1 35  1  0
  3 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
M  END
> <Name>
Levormeloxifene

> <AbsoluteEnergy>
55.3732

> <Canonical_Smiles>
COc1ccc2C(C(c3ccccc3)C(C)(C)Oc2c1)c4ccc(OCCN5CCCC5)cc4

> <ConfNumber>
36

> <FitValue>
1.45688

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.829501

> <HBA_6>
1

> <HBA_6_atom>
24

> <HBA_6_fit>
-0.521503

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
16

> <HYDROPHOBAromatic_2_fit>
0.746181

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.0465408

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.356157

> <MapNumber>
1

> <MappedAtoms>
16,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
22,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
11,-1.605,-0.829,1.346,1.7,HBA_5.11
11,0.88,-1.3,2.94,2.3,HBA_5.21
24,1.699,2.805,0.211,1.7,HBA_6.11
24,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C30H35NO3

> <Molecular_Weight>
457.617

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
1.57861

> <activityclass>
EstrogenAntagonist

> <cas_rn>
78994-23-7

$$$$
sulfonamide5HT2c_22
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
   -2.6962   -2.0153   -0.4129 C   0  0
   -3.1914   -2.7351    0.7043 C   0  0
   -4.2344   -3.7807    0.5374 C   0  0
   -2.6717   -2.4081    1.9822 C   0  0
   -1.7577   -1.3499    2.1430 C   0  0
   -1.3445   -0.5978    1.0273 C   0  0
   -1.7898   -0.9572   -0.2522 C   0  0
   -0.3268    0.7994    1.1939 S   0  0
   -1.3027    2.0693    0.8655 N   0  0
   -1.3156    2.7598   -0.3005 C   0  0
    0.7577    0.7324    0.2284 O   0  0
   -2.4860    2.8266   -1.1195 C   0  0
   -2.4818    3.6168   -2.2957 C   0  0
   -1.3211    4.3283   -2.6924 C   0  0
   -0.1444    4.2359   -1.9096 C   0  0
   -0.1465    3.4484   -0.7279 C   0  0
    0.1268    0.9234    2.5680 O   0  0
    0.2293    7.1306   -3.4321 N   0  0
   -1.1660    6.6769   -3.6149 C   0  0
   -1.3337    5.1712   -3.9151 C   0  0
    1.0737    4.9748   -2.3312 C   0  0
    0.9091    6.5111   -2.2703 C   0  0
    0.2907    8.5941   -3.3350 C   0  0
   -4.4152   -4.8262    1.4819 C   0  0
   -5.4401   -5.7770    1.3213 C   0  0
   -6.2975   -5.7058    0.2118 C   0  0
   -6.1184   -4.6977   -0.7469 C   0  0
   -5.1009   -3.7468   -0.5833 C   0  0
   -7.5677   -6.8394    0.0250 Cl  0  0
   -3.9336    1.9573   -0.7378 Cl  0  0
   -3.0016   -2.2514   -1.4223 H   0  0
   -2.9692   -2.9509    2.8678 H   0  0
   -1.3833   -1.1125    3.1276 H   0  0
   -1.4389   -0.4146   -1.1188 H   0  0
   -2.0098    2.2840    1.5425 H   0  0
   -3.3725    3.6816   -2.9046 H   0  0
    0.7620    3.3843   -0.1431 H   0  0
   -1.7685    6.9731   -2.7523 H   0  0
   -1.5854    7.2191   -4.4633 H   0  0
   -2.2779    5.0323   -4.4439 H   0  0
   -0.5662    4.8299   -4.6116 H   0  0
    1.9075    4.6965   -1.6829 H   0  0
    1.3761    4.6603   -3.3311 H   0  0
    0.4065    6.8094   -1.3469 H   0  0
    1.9124    6.9333   -2.2054 H   0  0
   -0.2491    8.9456   -2.4547 H   0  0
    1.3267    8.9280   -3.2674 H   0  0
   -0.1510    9.0520   -4.2215 H   0  0
   -3.7743   -4.9207    2.3463 H   0  0
   -5.5576   -6.5569    2.0611 H   0  0
   -6.7599   -4.6394   -1.6148 H   0  0
   -5.0179   -2.9874   -1.3467 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  2  0
  3 28  1  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  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_22

> <AbsoluteEnergy>
62.0286

> <Canonical_Smiles>
CN1CCc2cc(Cl)c(NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
23

> <FitValue>
1.40367

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.465938

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.39349

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0.603791

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
30

> <HYDROPHOBIC_3_fit>
0.907939

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.751363

> <MapNumber>
1

> <MappedAtoms>
30,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
17,-1.605,-0.829,1.346,1.7,HBA_5.11
17,0.88,-1.3,2.94,2.3,HBA_5.21
11,1.699,2.805,0.211,1.7,HBA_6.11
11,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
6.58096

> <pKi-5HT2c>
7.4

$$$$
Aminazin monohydrochloride
  SciTegic09262222253D

 40 42  0  0  0  0            999 V2000
    3.5933    3.6211    3.6725 C   0  0
    2.6906    2.6256    4.1256 C   0  0
    1.7712    2.0263    3.2246 C   0  0
    3.5637    4.0506    2.3264 C   0  0
    2.6147    3.4610    1.4685 C   0  0
    1.7383    2.4132    1.8534 C   0  0
    0.9189    1.7805    0.9497 N   0  0
    2.5017    4.0356   -0.1152 S   0  0
    0.9243    3.6680   -0.6083 C   0  0
    0.2706    2.5839    0.0360 C   0  0
   -1.0928    2.3572   -0.3270 C   0  0
   -1.7360    3.1614   -1.3079 C   0  0
   -1.0152    4.1981   -1.9598 C   0  0
    0.3313    4.4605   -1.6134 C   0  0
   -3.3917    2.8939   -1.7112 Cl  0  0
    0.7892    0.2885    0.9253 C   0  0
    1.8139   -0.3578   -0.0377 C   0  0
    3.2820   -0.3842    0.4617 C   0  0
    4.0367    0.8705    0.2599 N   0  0
    4.3534    1.1391   -1.1497 C   0  0
    5.2714    0.8877    1.0554 C   0  0
    4.3052    4.0561    4.3602 H   0  0
    2.7050    2.3188    5.1615 H   0  0
    1.1025    1.2673    3.6045 H   0  0
    4.2426    4.8119    1.9718 H   0  0
   -1.6578    1.5665    0.1450 H   0  0
   -1.4902    4.7986   -2.7224 H   0  0
    0.8851    5.2500   -2.1002 H   0  0
    0.9089   -0.1404    1.9201 H   0  0
   -0.2149    0.0025    0.6180 H   0  0
    1.7380    0.0892   -1.0289 H   0  0
    1.5058   -1.3952   -0.1777 H   0  0
    3.2660   -0.6302    1.5247 H   0  0
    3.8198   -1.2028   -0.0234 H   0  0
    3.4418    1.2171   -1.7424 H   0  0
    4.8864    2.0844   -1.2429 H   0  0
    4.9756    0.3442   -1.5673 H   0  0
    5.7515    1.8619    0.9904 H   0  0
    5.9681    0.1243    0.7060 H   0  0
    5.0470    0.7001    2.1045 H   0  0
  9 10  2  0
  5  6  2  0
 10 11  1  0
 11 12  2  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 13 14  2  0
 14  9  1  0
  1  2  1  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  1  0
 19 20  1  0
  4  1  2  0
 19 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
M  END
> <Name>
Aminazin monohydrochloride

> <AbsoluteEnergy>
52.6774

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13

> <ConfNumber>
17

> <FitValue>
0.998792

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
8

> <HBA_6_fit>
0.422347

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
15

> <HYDROPHOBIC_3_fit>
0.513335

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
14

> <HYDROPHOBIC_4_fit>
-0.919377

> <LogP>
5.19

> <MapNumber>
1

> <MappedAtoms>
19,4.148,0.707,0.367,1.7,PosIonizable_1.11
15,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
14,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
8,1.699,2.805,0.211,1.7,HBA_6.11
8,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C17H19N2SCl

> <Molecular_Weight>
318.872

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
19

> <PosIonizable_1_fit>
0.982486

> <RelativeEnergy>
5.58476

> <activityclass>
Antipsychotic

> <cas_rn>
69-09-0

> <nsc>
17479

$$$$
sulfonamide5HT2c_24
  SciTegic09262222253D

 62 65  0  0  0  0            999 V2000
   -2.7116   -1.5125   -0.2818 C   0  0
   -3.1297   -2.3392    0.7880 C   0  0
   -4.2533   -3.2917    0.6124 C   0  0
   -2.4544   -2.2158    2.0265 C   0  0
   -1.4533   -1.2437    2.2081 C   0  0
   -1.1108   -0.3774    1.1521 C   0  0
   -1.7185   -0.5392   -0.1007 C   0  0
    0.0185    0.9207    1.3722 S   0  0
   -0.8860    2.2809    1.3447 N   0  0
   -1.0059    3.0860    0.2659 C   0  0
    0.9723    0.9371    0.2749 O   0  0
   -2.2025    3.0968   -0.5036 C   0  0
   -2.3197    4.0195   -1.5787 C   0  0
   -1.2615    4.9010   -1.9302 C   0  0
   -0.0409    4.8492   -1.1879 C   0  0
    0.0652    3.9399   -0.1009 C   0  0
    0.6421    0.8243    2.6807 O   0  0
    0.6271    7.1159   -3.5401 N   0  0
   -0.7465    7.1861   -3.0145 C   0  0
   -1.4923    5.8350   -3.0737 C   0  0
    1.1383    5.7172   -1.4914 C   0  0
    1.4017    5.9894   -2.9884 C   0  0
    0.7030    7.1605   -5.0035 C   0  0
   -4.3402   -4.4837    1.3715 C   0  0
   -5.4220   -5.3667    1.2059 C   0  0
   -6.4336   -5.0751    0.2749 C   0  0
   -6.3591   -3.9012   -0.4921 C   0  0
   -5.2823   -3.0185   -0.3224 C   0  0
   -7.7560   -6.1452    0.0754 Cl  0  0
   -3.1804    2.2142   -0.1737 O   0  0
   -4.3852    2.0293   -0.9330 C   0  0
   -4.0959    1.3440   -2.2843 C   0  0
   -5.3379    1.1685   -0.0891 C   0  0
   -3.1497   -1.6073   -1.2643 H   0  0
   -2.6946   -2.8535    2.8648 H   0  0
   -0.9562   -1.1591    3.1628 H   0  0
   -1.4279    0.0904   -0.9289 H   0  0
   -1.4659    2.4724    2.1376 H   0  0
   -3.2318    4.0626   -2.1544 H   0  0
    0.9889    3.9060    0.4616 H   0  0
   -0.7325    7.5760   -1.9958 H   0  0
   -1.3009    7.9314   -3.5878 H   0  0
   -1.2751    5.3114   -4.0054 H   0  0
   -2.5569    6.0698   -3.1202 H   0  0
    2.0379    5.2376   -1.0993 H   0  0
    1.0538    6.6514   -0.9349 H   0  0
    2.4596    6.2120   -3.1273 H   0  0
    1.2127    5.0838   -3.5700 H   0  0
    0.2049    8.0527   -5.3820 H   0  0
    1.7447    7.1915   -5.3270 H   0  0
    0.2295    6.2818   -5.4442 H   0  0
   -3.5807   -4.7466    2.0934 H   0  0
   -5.4643   -6.2672    1.8018 H   0  0
   -7.1267   -3.6655   -1.2157 H   0  0
   -5.2733   -2.1230   -0.9283 H   0  0
   -4.8603    2.9991   -1.0883 H   0  0
   -3.6254    0.3733   -2.1498 H   0  0
   -5.0220    1.1833   -2.8380 H   0  0
   -3.4408    1.9361   -2.9209 H   0  0
   -5.5586    1.6549    0.8614 H   0  0
   -6.2832    1.0074   -0.6065 H   0  0
   -4.9067    0.1935    0.1308 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  2  0
  3 28  1  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  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 39  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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  1  0
 24 52  1  0
 25 26  2  0
 25 53  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  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
M  END
> <Name>
sulfonamide5HT2c_24

> <AbsoluteEnergy>
66.842

> <Canonical_Smiles>
CC(C)Oc1cc2CCN(C)CCc2cc1NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4

> <ConfNumber>
61

> <FitValue>
0.845203

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.883339

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.148021

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
9

> <HYDROPHOBAromatic_2_fit>
0.482674

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
32

> <HYDROPHOBIC_3_fit>
0.481455

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
32

> <HYDROPHOBIC_4_fit>
0.912433

> <MapNumber>
1

> <MappedAtoms>
9,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
32,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
32,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
17,-1.605,-0.829,1.346,1.7,HBA_5.11
17,0.88,-1.3,2.94,2.3,HBA_5.21
11,1.699,2.805,0.211,1.7,HBA_6.11
11,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.76578

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_20
  SciTegic09262222253D

 61 64  0  0  0  0            999 V2000
   -2.1911   -3.2992    0.1598 C   0  0
   -3.3383   -3.2431    0.9897 C   0  0
   -4.1975   -4.4378    1.1953 C   0  0
   -3.6443   -2.0092    1.6165 C   0  0
   -2.8510   -0.8717    1.4009 C   0  0
   -1.7289   -0.9425    0.5606 C   0  0
   -1.3945   -2.1608   -0.0516 C   0  0
   -0.7893    0.4860    0.2694 S   0  0
   -1.7276    1.4635   -0.6458 N   0  0
   -1.5165    2.7873   -0.8484 C   0  0
    0.4073    0.1552   -0.4860 O   0  0
   -2.5247    3.6472   -1.4101 C   0  0
   -2.2274    5.0240   -1.6086 C   0  0
   -0.9713    5.5653   -1.2533 C   0  0
    0.0191    4.7248   -0.6936 C   0  0
   -0.2569    3.3521   -0.4982 C   0  0
   -0.5196    1.1315    1.5438 O   0  0
    1.4296    6.2268   -2.7207 N   0  0
    0.4150    7.2868   -2.5310 C   0  0
   -0.6686    7.0067   -1.4600 C   0  0
    1.3363    5.3056   -0.3243 C   0  0
    2.1855    5.7835   -1.5296 C   0  0
    2.3206    6.5304   -3.8438 C   0  0
   -3.6812   -5.7497    1.0471 C   0  0
   -4.4995   -6.8759    1.2359 C   0  0
   -5.8508   -6.7162    1.5835 C   0  0
   -6.3802   -5.4252    1.7391 C   0  0
   -5.5632   -4.3002    1.5449 C   0  0
   -6.8494   -8.0897    1.8159 Cl  0  0
   -3.8979    3.1783   -1.8025 C   0  0
   -3.9039    2.3085   -3.0758 C   0  0
   -4.7088    2.5651   -0.6393 C   0  0
   -1.8976   -4.2105   -0.3390 H   0  0
   -4.4926   -1.9038    2.2767 H   0  0
   -3.1060    0.0604    1.8825 H   0  0
   -0.5268   -2.2287   -0.6904 H   0  0
   -2.4735    1.0094   -1.1277 H   0  0
   -2.9717    5.6790   -2.0381 H   0  0
    0.5272    2.7405   -0.0749 H   0  0
    0.9144    8.2304   -2.3052 H   0  0
   -0.0965    7.4382   -3.4823 H   0  0
   -1.5756    7.5556   -1.7219 H   0  0
   -0.3580    7.4377   -0.5070 H   0  0
    1.9203    4.5925    0.2605 H   0  0
    1.1712    6.1417    0.3569 H   0  0
    2.8280    4.9531   -1.8273 H   0  0
    2.8575    6.5809   -1.2077 H   0  0
    1.7432    6.7336   -4.7472 H   0  0
    2.9359    7.4031   -3.6194 H   0  0
    2.9774    5.6846   -4.0504 H   0  0
   -2.6478   -5.9233    0.7890 H   0  0
   -4.0754   -7.8623    1.1121 H   0  0
   -7.4178   -5.2849    2.0083 H   0  0
   -6.0214   -3.3289    1.6686 H   0  0
   -4.4826    4.0586   -2.0807 H   0  0
   -3.4068    2.8177   -3.9030 H   0  0
   -3.4189    1.3421   -2.9483 H   0  0
   -4.9277    2.1079   -3.3934 H   0  0
   -4.3704    1.5747   -0.3414 H   0  0
   -4.6838    3.2061    0.2434 H   0  0
   -5.7553    2.4583   -0.9262 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  2  0
  3 28  1  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  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 38  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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  1  0
 24 51  1  0
 25 26  2  0
 25 52  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  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
M  END
> <Name>
sulfonamide5HT2c_20

> <AbsoluteEnergy>
61.8934

> <Canonical_Smiles>
CC(C)c1cc2CCN(C)CCc2cc1NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4

> <ConfNumber>
17

> <FitValue>
0.772543

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.0228471

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-1.24695

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0.834568

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
32

> <HYDROPHOBIC_3_fit>
0.526566

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
4

> <HYDROPHOBIC_4_fit>
0.681205

> <MapNumber>
1

> <MappedAtoms>
32,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
4,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
17,-1.605,-0.829,1.346,1.7,HBA_5.11
17,0.88,-1.3,2.94,2.3,HBA_5.21
11,1.699,2.805,0.211,1.7,HBA_6.11
11,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
4.5664

> <pKi-5HT2c>
7.8

$$$$
sulfonamide5HT2c_23
  SciTegic09262222253D

 56 59  0  0  0  0            999 V2000
   -2.0218   -3.2999    0.2948 C   0  0
   -3.3247   -3.2143    0.8447 C   0  0
   -4.1279   -4.4385    1.1132 C   0  0
   -3.8362   -1.9235    1.1305 C   0  0
   -3.0729   -0.7692    0.8852 C   0  0
   -1.7789   -0.8764    0.3510 C   0  0
   -1.2574   -2.1461    0.0530 C   0  0
   -0.8306    0.5522    0.0755 S   0  0
   -1.6662    1.5342   -0.9351 N   0  0
   -1.4366    2.8663   -1.0765 C   0  0
    0.4191    0.1965   -0.5770 O   0  0
   -2.4030    3.8034   -1.5963 C   0  0
   -2.0381    5.1654   -1.7429 C   0  0
   -0.7641    5.6378   -1.3624 C   0  0
    0.1817    4.7338   -0.8313 C   0  0
   -0.1570    3.3676   -0.6947 C   0  0
   -0.6501    1.2245    1.3515 O   0  0
    1.6809    6.2592   -2.7822 N   0  0
    0.7110    7.3514   -2.5537 C   0  0
   -0.3974    7.0714   -1.5101 C   0  0
    1.5188    5.2399   -0.4273 C   0  0
    2.4005    5.7285   -1.6035 C   0  0
    2.6034    6.5745   -3.8773 C   0  0
   -3.5046   -5.6965    1.3143 C   0  0
   -4.2622   -6.8518    1.5690 C   0  0
   -5.6622   -6.7767    1.6350 C   0  0
   -6.3015   -5.5409    1.4406 C   0  0
   -5.5420   -4.3872    1.1801 C   0  0
   -6.5856   -8.1867    1.9515 Cl  0  0
   -3.6884    3.5746   -1.9674 O   0  0
   -4.3894    2.3425   -1.8009 C   0  0
   -1.5758   -4.2503    0.0413 H   0  0
   -4.8208   -1.7837    1.5495 H   0  0
   -3.4837    0.2041    1.1093 H   0  0
   -0.2649   -2.2434   -0.3616 H   0  0
   -2.3179    1.0754   -1.5322 H   0  0
   -2.7567    5.8621   -2.1513 H   0  0
    0.5996    2.7104   -0.2917 H   0  0
    1.2474    8.2614   -2.2800 H   0  0
    0.2204    7.5690   -3.5026 H   0  0
   -1.2765    7.6685   -1.7592 H   0  0
   -0.0820    7.4506   -0.5372 H   0  0
    2.0660    4.4783    0.1325 H   0  0
    1.3842    6.0530    0.2860 H   0  0
    3.0069    4.8827   -1.9318 H   0  0
    3.1053    6.4775   -1.2412 H   0  0
    2.0494    6.8414   -4.7784 H   0  0
    3.2499    7.4087   -3.6040 H   0  0
    3.2266    5.7111   -4.1122 H   0  0
   -2.4311   -5.8078    1.2826 H   0  0
   -3.7544   -7.7947    1.7142 H   0  0
   -7.3783   -5.4645    1.4882 H   0  0
   -6.0832   -3.4640    1.0299 H   0  0
   -4.3079    1.9852   -0.7732 H   0  0
   -5.4438    2.5197   -2.0123 H   0  0
   -4.0350    1.6051   -2.5206 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  2  0
  3 28  1  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  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  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
M  END
> <Name>
sulfonamide5HT2c_23

> <AbsoluteEnergy>
67.1808

> <Canonical_Smiles>
COc1cc2CCN(C)CCc2cc1NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4

> <ConfNumber>
29

> <FitValue>
0.749598

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.0504628

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-1.20407

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
31

> <HYDROPHOBAromatic_2_fit>
0.790214

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
5

> <HYDROPHOBIC_3_fit>
0.570031

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
17

> <HYDROPHOBIC_4_fit>
0.643881

> <MapNumber>
1

> <MappedAtoms>
31,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
5,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
17,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
17,-1.605,-0.829,1.346,1.7,HBA_5.11
17,0.88,-1.3,2.94,2.3,HBA_5.21
11,1.699,2.805,0.211,1.7,HBA_6.11
11,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.95112

> <pKi-5HT2c>
7.4

$$$$
HALOPERIDOL
  SciTegic09262222253D

 49 51  0  0  0  0            999 V2000
   -3.2680    1.8903   -0.8309 C   0  0
   -3.6858    1.2904   -2.0288 C   0  0
   -3.1200    0.0710   -2.4366 C   0  0
   -2.1316   -0.5454   -1.6485 C   0  0
   -1.6984    0.0504   -0.4444 C   0  0
   -2.2837    1.2719   -0.0426 C   0  0
   -4.6163    1.8797   -2.7766 F   0  0
   -0.6291   -0.5861    0.4129 C   0  0
    0.1550   -1.7973   -0.0701 C   0  0
   -0.3789   -0.1180    1.5004 O   0  0
    1.5151   -2.0219    0.6352 C   0  0
    2.6919   -1.2460    0.0058 C   0  0
    2.3678    0.1719   -0.1896 N   0  0
    2.4239    0.9841    1.0307 C   0  0
    1.6592    2.2957    0.8013 C   0  0
    2.1278    3.0922   -0.4526 C   0  0
    2.3899    2.1391   -1.6603 C   0  0
    3.0962    0.8274   -1.2815 C   0  0
    3.4031    3.6589   -0.1462 O   0  0
    1.0822    4.1485   -0.7924 C   0  0
   -0.1726    3.7231   -1.2868 C   0  0
   -1.1909    4.6396   -1.5788 C   0  0
   -0.9757    6.0114   -1.3804 C   0  0
    0.2705    6.4615   -0.9107 C   0  0
    1.2923    5.5392   -0.6227 C   0  0
   -2.2411    7.1164   -1.7078 Cl  0  0
   -3.6999    2.8267   -0.5114 H   0  0
   -3.4416   -0.3964   -3.3554 H   0  0
   -1.7137   -1.4826   -1.9859 H   0  0
   -1.9783    1.7481    0.8786 H   0  0
    0.3333   -1.7308   -1.1439 H   0  0
   -0.4691   -2.6795    0.0784 H   0  0
    1.7595   -3.0831    0.5816 H   0  0
    1.4347   -1.8024    1.6996 H   0  0
    2.9192   -1.7014   -0.9590 H   0  0
    3.5927   -1.3425    0.6142 H   0  0
    1.9773    0.4462    1.8648 H   0  0
    3.4623    1.1758    1.3040 H   0  0
    1.7134    2.9120    1.6997 H   0  0
    0.6046    2.0378    0.7039 H   0  0
    2.9547    2.6485   -2.4431 H   0  0
    1.4588    1.8421   -2.1428 H   0  0
    3.1186    0.1764   -2.1574 H   0  0
    4.1327    1.0021   -0.9873 H   0  0
    3.3579    4.1368    0.6987 H   0  0
   -0.3704    2.6756   -1.4448 H   0  0
   -2.1378    4.2805   -1.9548 H   0  0
    0.4540    7.5158   -0.7650 H   0  0
    2.2360    5.9236   -0.2665 H   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
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
M  END
> <Name>
HALOPERIDOL

> <AbsoluteEnergy>
34.1099

> <Canonical_Smiles>
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3

> <ConfNumber>
59

> <FitValue>
0.679293

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
-0.058077

> <HBA_6>
1

> <HBA_6_atom>
19

> <HBA_6_fit>
0.116386

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
1

> <HYDROPHOBIC_3_fit>
0.527434

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
24

> <HYDROPHOBIC_4_fit>
0.3964

> <LogP>
3.23

> <MapNumber>
1

> <MappedAtoms>
14,4.148,0.707,0.367,1.7,PosIonizable_1.11
1,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
24,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
10,-1.605,-0.829,1.346,1.7,HBA_5.11
10,0.88,-1.3,2.94,2.3,HBA_5.21
19,1.699,2.805,0.211,1.7,HBA_6.11
19,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C21H23NO2FCl

> <Molecular_Weight>
375.873

> <Pharmprint>
'101111'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
14

> <PosIonizable_1_fit>
-0.30285

> <RelativeEnergy>
5.22511

> <activityclass>
Antipsychotic

> <cas_rn>
52-86-8

> <nsc>
170973

$$$$
Acrichine
  SciTegic09262222253D

 58 60  0  0  1  0            999 V2000
   -0.4593    3.8060   -0.9735 N   0  0
    0.7223    3.8959   -1.8896 C   0  0  3  0  0  0
   -0.7074    2.7126   -0.1919 C   0  0
    1.0080    2.5522   -2.6091 C   0  0
    0.5182    5.0352   -2.9060 C   0  0
    0.2141    2.2728    0.8292 C   0  0
   -1.9094    1.9426   -0.3886 C   0  0
    2.4629    2.3795   -3.0700 C   0  0
   -0.0459    1.0533    1.5352 C   0  0
    1.3849    3.0120    1.1719 C   0  0
   -2.1187    0.7484    0.3781 C   0  0
   -2.9046    2.3215   -1.3409 C   0  0
    3.5174    2.2425   -1.9442 C   0  0
   -1.1869    0.3289    1.2964 N   0  0
    0.8796    0.5819    2.4977 C   0  0
    2.2980    2.5485    2.1422 C   0  0
   -3.2961   -0.0196    0.1903 C   0  0
   -4.0718    1.5477   -1.5183 C   0  0
    3.3221    1.1404   -0.9691 N   0  0
    2.0425    1.3211    2.7976 C   0  0
    3.3893    3.3070    2.3827 O   0  0
   -4.2704    0.3781   -0.7531 C   0  0
    2.8919   -0.1400   -1.5838 C   0  0
    4.5007    1.0278   -0.0746 C   0  0
    4.4166    2.8889    3.2847 C   0  0
   -5.6913   -0.5569   -0.9723 Cl  0  0
    3.9401   -0.7578   -2.5213 C   0  0
    4.4656   -0.1626    0.8996 C   0  0
   -1.1375    4.5422   -0.9898 H   0  0
    1.5937    4.1757   -1.3061 H   0  0
    0.3460    2.4584   -3.4709 H   0  0
    0.7658    1.6973   -1.9841 H   0  0
   -0.3384    4.8461   -3.5556 H   0  0
    0.3529    5.9892   -2.4036 H   0  0
    1.3947    5.1553   -3.5414 H   0  0
    2.5194    1.5094   -3.7250 H   0  0
    2.7371    3.2218   -3.7034 H   0  0
    1.6149    3.9583    0.7116 H   0  0
   -2.7988    3.2054   -1.9531 H   0  0
    3.5915    3.1819   -1.3950 H   0  0
    4.4835    2.1103   -2.4324 H   0  0
    0.7088   -0.3510    3.0181 H   0  0
   -3.4552   -0.9172    0.7723 H   0  0
   -4.8081    1.8611   -2.2450 H   0  0
    2.7258    0.9309    3.5371 H   0  0
    1.9669   -0.0012   -2.1379 H   0  0
    2.6339   -0.8503   -0.7991 H   0  0
    4.6051    1.9571    0.4836 H   0  0
    5.4062    0.9404   -0.6773 H   0  0
    4.8657    1.9574    2.9379 H   0  0
    4.0108    2.7595    4.2888 H   0  0
    5.1885    3.6580    3.3183 H   0  0
    4.2081   -0.0826   -3.3327 H   0  0
    4.8550   -1.0096   -1.9860 H   0  0
    3.5583   -1.6759   -2.9687 H   0  0
    3.4965   -0.2869    1.3751 H   0  0
    4.6865   -1.0968    0.3830 H   0  0
    5.2146   -0.0446    1.6824 H   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  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  2  0
 11 17  2  0
 11 14  1  0
 12 18  1  0
 13 19  1  0
 15 20  2  0
 16 21  1  0
 16 20  1  0
 17 22  1  0
 18 22  2  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
  1 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END
> <Name>
Acrichine

> <AbsoluteEnergy>
54.771

> <Canonical_Smiles>
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13

> <ConfNumber>
35

> <FitValue>
0.605592

> <HBA_5>
1

> <HBA_5_atom>
14

> <HBA_5_fit>
0.0483245

> <HBA_6>
1

> <HBA_6_atom>
21

> <HBA_6_fit>
-1.01832

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
28

> <HYDROPHOBIC_3_fit>
0.819704

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
13

> <HYDROPHOBIC_4_fit>
0.674656

> <MapNumber>
1

> <MappedAtoms>
24,4.148,0.707,0.367,1.7,PosIonizable_1.11
28,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
13,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
14,-1.605,-0.829,1.346,1.7,HBA_5.11
14,0.88,-1.3,2.94,2.3,HBA_5.21
21,1.699,2.805,0.211,1.7,HBA_6.11
21,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C23H30N3OCl

> <Molecular_Weight>
399.967

> <Pharmprint>
'101111'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
24

> <PosIonizable_1_fit>
0.0812321

> <RelativeEnergy>
3.86505

> <cas_rn>
69-05-6

> <nsc>
14229

$$$$
sulfonamide5HT2c_19
  SciTegic09262222253D

 55 58  0  0  0  0            999 V2000
   -3.3563   -2.4122    1.9444 C   0  0
   -3.3740   -3.4731    1.0069 C   0  0
   -4.2051   -4.6813    1.2539 C   0  0
   -2.5789   -3.3329   -0.1591 C   0  0
   -1.8222   -2.1653   -0.3849 C   0  0
   -1.8276   -1.1158    0.5499 C   0  0
   -2.5978   -1.2504    1.7180 C   0  0
   -0.9005    0.3334    0.2407 S   0  0
   -1.7945    1.2978   -0.7413 N   0  0
   -1.5594    2.6166   -0.9985 C   0  0
   -0.6729    1.0357    1.4914 O   0  0
   -2.5678    3.4321   -1.5968 C   0  0
   -2.3315    4.8143   -1.8127 C   0  0
   -1.1048    5.4290   -1.4494 C   0  0
   -0.0711    4.6121   -0.9129 C   0  0
   -0.3094    3.2259   -0.6848 C   0  0
    0.3277   -0.0137   -0.4605 O   0  0
    1.3338    6.6466   -2.7021 N   0  0
    0.4124    7.5376   -1.9866 C   0  0
   -0.9662    6.9141   -1.6261 C   0  0
    1.2490    5.2035   -0.5843 C   0  0
    2.0492    5.6998   -1.8165 C   0  0
    2.2505    7.3451   -3.6025 C   0  0
   -5.4119   -4.5760    1.9948 C   0  0
   -6.2255   -5.6949    2.2321 C   0  0
   -5.8565   -6.9527    1.7319 C   0  0
   -4.6587   -7.0854    1.0038 C   0  0
   -3.8437   -5.9632    0.7658 C   0  0
   -6.8594   -8.3158    2.0043 Cl  0  0
   -3.8858    2.8684   -1.9972 C   0  0
   -3.9235   -2.4629    2.8632 H   0  0
   -2.5409   -4.1163   -0.9040 H   0  0
   -1.2338   -2.0789   -1.2875 H   0  0
   -2.6078   -0.4550    2.4478 H   0  0
   -2.5470    0.8453   -1.2229 H   0  0
   -3.1100    5.4173   -2.2616 H   0  0
    0.4875    2.6343   -0.2618 H   0  0
    0.2117    8.4252   -2.5995 H   0  0
    0.9136    7.9305   -1.0947 H   0  0
   -1.6842    7.2592   -2.3845 H   0  0
   -1.3017    7.3727   -0.6878 H   0  0
    1.8636    4.4844   -0.0424 H   0  0
    1.1006    6.0206    0.1238 H   0  0
    2.3811    4.8473   -2.4161 H   0  0
    2.9573    6.1860   -1.4443 H   0  0
    2.8776    6.6279   -4.1361 H   0  0
    2.8913    8.0200   -3.0429 H   0  0
    1.6937    7.9224   -4.3432 H   0  0
   -5.7489   -3.6309    2.3918 H   0  0
   -7.1410   -5.5789    2.7996 H   0  0
   -4.3548   -8.0487    0.6184 H   0  0
   -2.9317   -6.1040    0.1982 H   0  0
   -3.7454    2.1190   -2.7790 H   0  0
   -4.5738    3.6282   -2.3880 H   0  0
   -4.3760    2.3986   -1.1390 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  2  0
  3 28  1  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  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  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  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
M  END
> <Name>
sulfonamide5HT2c_19

> <AbsoluteEnergy>
62.1832

> <Canonical_Smiles>
CN1CCc2cc(C)c(NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
22

> <FitValue>
0.442137

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.0927127

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
-1.53954

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
24

> <HYDROPHOBAromatic_2_fit>
0.754229

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
30

> <HYDROPHOBIC_3_fit>
0.383267

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
14

> <HYDROPHOBIC_4_fit>
0.75147

> <MapNumber>
1

> <MappedAtoms>
24,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
30,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
14,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
11,-1.605,-0.829,1.346,1.7,HBA_5.11
11,0.88,-1.3,2.94,2.3,HBA_5.21
17,1.699,2.805,0.211,1.7,HBA_6.11
17,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
7.63743

> <pKi-5HT2c>
7.1

$$$$
Trioxifene
  SciTegic09262222253D

 65 69  0  0  0  0            999 V2000
   -3.0034   -1.6127    0.4228 C   0  0
   -3.4050   -0.5248   -0.2993 C   0  0
   -3.9169   -2.7972    0.5785 C   0  0
   -1.6765   -1.7153    1.0824 C   0  0
   -2.5742    0.7361   -0.4849 C   0  0
   -4.7627   -0.5781   -0.9914 C   0  0
   -5.2926   -2.6844    0.2413 C   0  0
   -3.4161   -4.0367    1.0638 C   0  0
   -0.4141   -1.9997    0.3087 C   0  0
   -1.6319   -1.5780    2.2848 O   0  0
   -1.7146    1.2309    0.5194 C   0  0
   -2.6563    1.4433   -1.7034 C   0  0
   -5.8210   -1.3846   -0.2252 C   0  0
   -6.1473   -3.8084    0.3665 C   0  0
   -4.2742   -5.1507    1.1941 C   0  0
    0.7589   -2.3246    1.0144 C   0  0
   -0.3714   -1.9458   -1.0998 C   0  0
   -0.9132    2.3570    0.2827 C   0  0
   -1.8704    2.5841   -1.9316 C   0  0
   -5.6373   -5.0387    0.8415 C   0  0
    1.9620   -2.5477    0.3325 C   0  0
    0.8437   -2.1478   -1.7774 C   0  0
   -0.9663    3.0372   -0.9450 C   0  0
    2.0328   -2.4090   -1.0707 C   0  0
   -0.1481    4.0696   -1.1174 O   0  0
    3.1625   -2.5088   -1.7664 O   0  0
   -0.2770    4.9694   -2.2228 C   0  0
    4.4685   -2.3245   -1.1916 C   0  0
    4.9759   -0.8675   -1.3076 C   0  0
    4.2096    0.1453   -0.5712 N   0  0
    3.0445    0.7628   -1.1834 C   0  0
    4.0666    0.1011    0.8748 C   0  0
    2.1178    1.1522   -0.0368 C   0  0
    3.0148    1.1567    1.2019 C   0  0
   -5.1549    0.4279   -1.1468 H   0  0
   -4.6267   -1.0094   -1.9847 H   0  0
   -2.3787   -4.1604    1.3390 H   0  0
   -1.6488    0.7667    1.4892 H   0  0
   -3.3243    1.1157   -2.4864 H   0  0
   -6.1530   -0.8200    0.6480 H   0  0
   -6.6995   -1.5272   -0.8572 H   0  0
   -7.1918   -3.7314    0.1028 H   0  0
   -3.8871   -6.0898    1.5613 H   0  0
    0.7474   -2.4064    2.0912 H   0  0
   -1.2624   -1.7464   -1.6764 H   0  0
   -0.2469    2.7033    1.0599 H   0  0
   -1.9665    3.0994   -2.8750 H   0  0
   -6.2915   -5.8935    0.9366 H   0  0
    2.8196   -2.8229    0.9240 H   0  0
    0.8635   -2.0906   -2.8562 H   0  0
    0.4696    5.7571   -2.1211 H   0  0
   -1.2701    5.4237   -2.2261 H   0  0
   -0.1000    4.4424   -3.1619 H   0  0
    5.1468   -2.9462   -1.7768 H   0  0
    4.5405   -2.7170   -0.1792 H   0  0
    6.0073   -0.8315   -0.9569 H   0  0
    5.0130   -0.5828   -2.3601 H   0  0
    3.3638    1.6321   -1.7406 H   0  0
    2.5617    0.0956   -1.8799 H   0  0
    3.7513   -0.8734    1.1959 H   0  0
    5.0131    0.3109    1.3513 H   0  0
    1.6813    2.1224   -0.2088 H   0  0
    1.3244    0.4290    0.0737 H   0  0
    2.4726    0.9396    2.1108 H   0  0
    3.4845    2.1242    1.3132 H   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  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  2  0
  9 17  1  0
 11 18  1  0
 12 19  2  0
 14 20  2  0
 16 21  1  0
 17 22  2  0
 18 23  2  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  1  0
 22 24  1  0
 33 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
M  END
> <Name>
Trioxifene

> <AbsoluteEnergy>
71.437

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c5ccccc5CC2

> <ConfNumber>
127

> <FitValue>
0.343893

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
-0.305313

> <HBA_6>
1

> <HBA_6_atom>
25

> <HBA_6_fit>
-0.839789

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
20

> <HYDROPHOBAromatic_2_fit>
0.418445

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
12

> <HYDROPHOBIC_3_fit>
-0.180858

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
27

> <HYDROPHOBIC_4_fit>
0.666439

> <MapNumber>
1

> <MappedAtoms>
32,4.148,0.707,0.367,1.7,PosIonizable_1.11
20,-5.66,-5.4,1.26,1.7,HYDROPHOBAromatic_2.11
12,-3.62,1.88,-1.14,1.7,HYDROPHOBIC_3.11
27,0.3,5.76,-2.3,1.7,HYDROPHOBIC_4.11
10,-1.605,-0.829,1.346,1.7,HBA_5.11
10,0.88,-1.3,2.94,2.3,HBA_5.21
25,1.699,2.805,0.211,1.7,HBA_6.11
25,3.5,4.68,-1.34,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C30H31NO3

> <Molecular_Weight>
453.585

> <Pharmprint>
'111111'

> <Pharmtype>
6

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
32

> <PosIonizable_1_fit>
0.584968

> <RelativeEnergy>
6.97812

> <activityclass>
EstrogenAntagonist

> <cas_rn>
63619-84-1

$$$$
