Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/03021816072D

 51 56  0  0  0  0  0  0  0  0999 V2000
    7.0452    8.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3452    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    6.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    6.6363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4146    8.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    5.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    6.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940    5.9339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1139    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583    4.6405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0463    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4822    6.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4021    7.7596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3220    8.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4510    6.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9011    5.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8241    6.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3206    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6060    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    3.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    2.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    2.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    4.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777    9.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978   10.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   10.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853    9.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010   11.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126   10.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   13.0050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    8.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    4.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 35 46  2  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
  9 50  2  0  0  0  0
  6 51  2  0  0  0  0
M  END
>  <Mol_ID> (1)
105

>  <Formula> (1)
C35H46FN5O9S

>  <MolWeight> (1)
731.8312432

>  <Item Name> (1)
Danoprevir (ITMN-191)

>  <Catalog Number> (1)
S1183

>  <Synonyms> (1)
RG7227, ITMN-191, RO5190591

>  <Target> (1)
Proteasome, HCV Protease

>  <Form> (1)
Free Base

>  <URL> (1)
http://www.selleckchem.com/products/Danoprevir.html

>  <CAS Number> (1)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <ALogP> (1)
2.922

>  <HBA_Count> (1)
9

>  <HBD_Count> (1)
3

>  <Num_RotatableBonds> (1)
8

$$$$
Ritonavir.cdx
csChFnd80/03021816072D

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    7.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6389    9.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    8.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   12.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   13.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   12.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    8.6088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.7621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    7.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    6.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   10.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   10.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    8.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8162    7.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8915    9.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6341    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    7.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1570    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    5.2451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3372    6.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5595    7.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    6.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4758    7.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3808    5.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  1  0  0  0  0
 11 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 24 33  1  6  0  0  0
 22 34  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 43  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (2)
106

>  <Formula> (2)
C37H48N6O5S2

>  <MolWeight> (2)
720.94422

>  <Item Name> (2)
Ritonavir

>  <Catalog Number> (2)
S1185

>  <Synonyms> (2)
Norvir, Norvir Softgel

>  <Target> (2)
HIV Protease

>  <Form> (2)
Free Base

>  <URL> (2)
http://www.selleckchem.com/products/Ritonavir.html

>  <CAS Number> (2)
155213-67-5

>  <ALogP> (2)
4.978

>  <HBA_Count> (2)
6

>  <HBD_Count> (2)
4

>  <Num_RotatableBonds> (2)
18

$$$$
BMS-708163.cdx
csChFnd80/03021816072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.0247    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    5.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    6.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0247    6.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198    6.5761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    1.6834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.4688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (3)
152

>  <Formula> (3)
C20H17ClF4N4O4S

>  <MolWeight> (3)
520.8849928

>  <Item Name> (3)
BMS-708163 (Avagacestat)

>  <Catalog Number> (3)
S1262

>  <Synonyms> (3)
N/A

>  <Target> (3)
Gamma-secretase

>  <Form> (3)
Free Base

>  <URL> (3)
http://www.selleckchem.com/products/BMS-708163.html

>  <CAS Number> (3)
1146699-66-2

>  <ALogP> (3)
3.364

>  <HBA_Count> (3)
6

>  <HBD_Count> (3)
1

>  <Num_RotatableBonds> (3)
10

$$$$
Celastrol.cdx
csChFnd80/03021816072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (4)
165

>  <Formula> (4)
C29H38O4

>  <MolWeight> (4)
450.60962

>  <Item Name> (4)
Celastrol

>  <Catalog Number> (4)
S1290

>  <Synonyms> (4)
N/A

>  <Target> (4)
Proteasome

>  <Form> (4)
Free Base

>  <URL> (4)
http://www.selleckchem.com/products/Celastrol.html

>  <CAS Number> (4)
34157-83-0

>  <ALogP> (4)
5.475

>  <HBA_Count> (4)
2

>  <HBD_Count> (4)
1

>  <Num_RotatableBonds> (4)
1

$$$$
Glimepiride.cdx
csChFnd80/03021816072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  7 19  2  0  0  0  0
  7 20  2  0  0  0  0
  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (5)
221

>  <Formula> (5)
C24H34N4O5S

>  <MolWeight> (5)
490.61556

>  <Item Name> (5)
Glimepiride

>  <Catalog Number> (5)
S1344

>  <Synonyms> (5)
Amaryl, Glista OD

>  <Target> (5)
DPP-4

>  <Form> (5)
Free Base

>  <URL> (5)
http://www.selleckchem.com/products/Glimepiride.html

>  <CAS Number> (5)
93479-97-1

>  <ALogP> (5)
3.781

>  <HBA_Count> (5)
5

>  <HBD_Count> (5)
3

>  <Num_RotatableBonds> (5)
7

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/03021816072D

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8867    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620   12.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   15.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   14.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 16 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 37  1  0  0  0  0
 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (6)
237

>  <Formula> (6)
C37H48N4O5

>  <MolWeight> (6)
628.80082

>  <Item Name> (6)
Lopinavir (ABT-378)

>  <Catalog Number> (6)
S1380

>  <Synonyms> (6)
ABT-378

>  <Target> (6)
HIV Protease

>  <Form> (6)
Free Base

>  <URL> (6)
http://www.selleckchem.com/products/Lopinavir.html

>  <CAS Number> (6)
192725-17-0

>  <ALogP> (6)
4.926

>  <HBA_Count> (6)
4

>  <HBD_Count> (6)
4

>  <Num_RotatableBonds> (6)
15

$$$$
Nafamostat mesylate.cdx
csChFnd80/03021816072D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    0.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9930    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5048    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (7)
241

>  <Formula> (7)
C21H25N5O8S2

>  <MolWeight> (7)
539.5819

>  <Item Name> (7)
Nafamostat mesylate

>  <Catalog Number> (7)
S1386

>  <Synonyms> (7)
Futhan, FUT-175

>  <Target> (7)
Proteasome

>  <Form> (7)
Dimesylate

>  <URL> (7)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (7)
82956-11-4

>  <ALogP> (7)
1.364

>  <HBA_Count> (7)
2

>  <HBD_Count> (7)
3

>  <Num_RotatableBonds> (7)
6

$$$$
VX-222.cdx
csChFnd80/03021816072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.0929    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8805    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3054    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5094    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9343    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1425    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    8.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    7.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    6.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471    8.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3471    8.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495   10.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (8)
293

>  <Formula> (8)
C25H35NO4S

>  <MolWeight> (8)
445.6147

>  <Item Name> (8)
VX-222 (VCH-222, Lomibuvir)

>  <Catalog Number> (8)
S1480

>  <Synonyms> (8)
VCH222

>  <Target> (8)
HCV Protease

>  <Form> (8)
Free Base

>  <URL> (8)
http://www.selleckchem.com/products/VX-222.html

>  <CAS Number> (8)
1026785-55-6

>  <ALogP> (8)
6.021

>  <HBA_Count> (8)
2

>  <HBD_Count> (8)
1

>  <Num_RotatableBonds> (8)
6

$$$$
BMS-790052.cdx
csChFnd80/03021816072D

 54 59  0  0  0  0  0  0  0  0999 V2000
   12.5495    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9495    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6495    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9495    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5495    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0447    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7447    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1447    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8447    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1447    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7447    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2398    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4544    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    4.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    4.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    2.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0627    2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3942    2.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3942    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0627    4.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    1.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8398    2.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    3.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6212    4.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    5.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5229    4.9933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8544    4.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6773    5.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8544    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5229    6.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2855    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6501    2.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3520    2.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5837    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9483    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1525    5.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0813    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4459    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3794    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7441    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    4.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 13  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  6  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 34 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
 35 39  1  6  0  0  0
 23 27  1  6  0  0  0
M  END
>  <Mol_ID> (9)
295

>  <Formula> (9)
C40H50N8O6

>  <MolWeight> (9)
738.875

>  <Item Name> (9)
Daclatasvir (BMS-790052)

>  <Catalog Number> (9)
S1482

>  <Synonyms> (9)
N/A

>  <Target> (9)
HCV Protease

>  <Form> (9)
Free Base

>  <URL> (9)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (9)
1009119-64-5

>  <ALogP> (9)
5.048

>  <HBA_Count> (9)
8

>  <HBD_Count> (9)
4

>  <Num_RotatableBonds> (9)
13

$$$$
RO4929097.cdx
csChFnd80/03021816072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.4687    5.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    3.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    3.9713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5115    2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    4.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195    4.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090    4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5998    5.5615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8985    5.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9892    5.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2879    5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    6.2818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7169    3.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9256    4.0597    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2779    4.4220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993    6.9116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3516    7.2740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    6.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    6.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 20 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
>  <Mol_ID> (10)
346

>  <Formula> (10)
C22H20F5N3O3

>  <MolWeight> (10)
469.404516

>  <Item Name> (10)
RO4929097

>  <Catalog Number> (10)
S1575

>  <Synonyms> (10)
RO-4929097

>  <Target> (10)
Y-Secretase

>  <Form> (10)
Free Base

>  <URL> (10)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (10)
847925-91-1

>  <ALogP> (10)
3.184

>  <HBA_Count> (10)
3

>  <HBD_Count> (10)
3

>  <Num_RotatableBonds> (10)
6

$$$$
Semagacestat.cdx
csChFnd80/03021816072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2404    2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7177    2.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3312    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 19 10  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
  2 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (11)
351

>  <Formula> (11)
C19H27N3O4

>  <MolWeight> (11)
361.43538

>  <Item Name> (11)
Semagacestat (LY450139)

>  <Catalog Number> (11)
S1594

>  <Synonyms> (11)
LY-450139, LY450139

>  <Target> (11)
Gamma-secretase

>  <Form> (11)
Free Base

>  <URL> (11)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

>  <CAS Number> (11)
425386-60-3

>  <ALogP> (11)
0.632

>  <HBA_Count> (11)
3

>  <HBD_Count> (11)
3

>  <Num_RotatableBonds> (11)
5

$$$$
MLN9708.cdx
csChFnd80/03021816072D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (12)
553

>  <Formula> (12)
C20H23BCl2N2O9

>  <MolWeight> (12)
517.12162

>  <Item Name> (12)
MLN9708

>  <Catalog Number> (12)
S2181

>  <Synonyms> (12)
N/A

>  <Target> (12)
Proteasome

>  <Form> (12)
Free Base

>  <URL> (12)
http://www.selleckchem.com/products/MLN9708.html

>  <CAS Number> (12)
1201902-80-8

>  <ALogP> (12)
3.497

>  <HBA_Count> (12)
7

>  <HBD_Count> (12)
2

>  <Num_RotatableBonds> (12)
10

$$$$
DAPT.cdx
csChFnd80/03021816072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3116    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (13)
566

>  <Formula> (13)
C23H26F2N2O4

>  <MolWeight> (13)
432.4603464

>  <Item Name> (13)
DAPT (GSI-IX)

>  <Catalog Number> (13)
S2215

>  <Synonyms> (13)
GSI-IX

>  <Target> (13)
Gamma-secretase, Beta Amyloid

>  <Form> (13)
Free Base

>  <URL> (13)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

>  <CAS Number> (13)
208255-80-5

>  <ALogP> (13)
3.385

>  <HBA_Count> (13)
4

>  <HBD_Count> (13)
2

>  <Num_RotatableBonds> (13)
9

$$$$
LY 411575.cdx
csChFnd80/03021816072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    6.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011    7.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 21  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 13 34  1  6  0  0  0
  9 35  1  6  0  0  0
M  END
>  <Mol_ID> (14)
670

>  <Formula> (14)
C26H23F2N3O4

>  <MolWeight> (14)
479.4753264

>  <Item Name> (14)
LY411575

>  <Catalog Number> (14)
S2714

>  <Synonyms> (14)
N/A

>  <Target> (14)
Gamma-secretase

>  <Form> (14)
Free Base

>  <URL> (14)
http://www.selleckchem.com/products/ly-411575.html

>  <CAS Number> (14)
209984-57-6

>  <ALogP> (14)
2.625

>  <HBA_Count> (14)
3

>  <HBD_Count> (14)
3

>  <Num_RotatableBonds> (14)
5

$$$$
MG132.cdx
csChFnd80/03021816072D

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1370    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7743    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    1.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5461    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7789    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (15)
731

>  <Formula> (15)
C26H41N3O5

>  <MolWeight> (15)
475.62084

>  <Item Name> (15)
MG-132

>  <Catalog Number> (15)
S2619

>  <Synonyms> (15)
N/A

>  <Target> (15)
Proteasome

>  <Form> (15)
Free Base

>  <URL> (15)
http://www.selleckchem.com/products/MG132.html

>  <CAS Number> (15)
133407-82-6

>  <ALogP> (15)
4.371

>  <HBA_Count> (15)
5

>  <HBD_Count> (15)
3

>  <Num_RotatableBonds> (15)
15

$$$$
MK0752.cdx
csChFnd80/03021816072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    4.7051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529    9.5465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7496    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0453    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
  9 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 14 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (16)
759

>  <Formula> (16)
C21H21ClF2O4S

>  <MolWeight> (16)
442.9038464

>  <Item Name> (16)
MK-0752

>  <Catalog Number> (16)
S2660

>  <Synonyms> (16)
N/A

>  <Target> (16)
Gamma-secretase

>  <Form> (16)
Free Base

>  <URL> (16)
http://www.selleckchem.com/products/mk-0752.html

>  <CAS Number> (16)
471905-41-6

>  <ALogP> (16)
5.615

>  <HBA_Count> (16)
3

>  <HBD_Count> (16)
0

>  <Num_RotatableBonds> (16)
6

$$$$
untitled.cdx
csChFnd80/03021816072D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.4206    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3122    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3283    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    9.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    9.0829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    6.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7363    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9403    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1527    7.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0339    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4388    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 23 18  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
>  <Mol_ID> (17)
769

>  <Formula> (17)
C25H27F4N3O3S

>  <MolWeight> (17)
525.5587928

>  <Item Name> (17)
Odanacatib (MK 0822)

>  <Catalog Number> (17)
S1115

>  <Synonyms> (17)
MK0822

>  <Target> (17)
Cathepsin K

>  <Form> (17)
Free Base

>  <URL> (17)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

>  <CAS Number> (17)
603139-19-1

>  <ALogP> (17)
3.978

>  <HBA_Count> (17)
3

>  <HBD_Count> (17)
2

>  <Num_RotatableBonds> (17)
10

$$$$
YO 01027.cdx
csChFnd80/03021816072D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    6.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011    7.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 21  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 13 34  1  6  0  0  0
M  END
>  <Mol_ID> (18)
800

>  <Formula> (18)
C26H23F2N3O3

>  <MolWeight> (18)
463.4759264

>  <Item Name> (18)
YO-01027 (Dibenzazepine)

>  <Catalog Number> (18)
S2711

>  <Synonyms> (18)
N/A

>  <Target> (18)
Gamma-secretase

>  <Form> (18)
Free Base

>  <URL> (18)
http://www.selleckchem.com/products/yo-01027.html

>  <CAS Number> (18)
209984-56-5

>  <ALogP> (18)
3.277

>  <HBA_Count> (18)
3

>  <HBD_Count> (18)
2

>  <Num_RotatableBonds> (18)
5

$$$$
Linagliptin.cdx
csChFnd80/03021816072D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1836    5.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5448    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0424    0.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 18 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  3  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  1  0  0  0
M  END
>  <Mol_ID> (19)
820

>  <Formula> (19)
C25H28N8O2

>  <MolWeight> (19)
472.54222

>  <Item Name> (19)
Linagliptin (BI-1356)

>  <Catalog Number> (19)
S3031

>  <Synonyms> (19)
N/A

>  <Target> (19)
DPP-4

>  <Form> (19)
Free Base

>  <URL> (19)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

>  <CAS Number> (19)
668270-12-0

>  <ALogP> (19)
2.718

>  <HBA_Count> (19)
5

>  <HBD_Count> (19)
1

>  <Num_RotatableBonds> (19)
5

$$$$
PAC1.cdx
csChFnd80/03021816072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (20)
826

>  <Formula> (20)
C23H28N4O2

>  <MolWeight> (20)
392.49402

>  <Item Name> (20)
PAC-1

>  <Catalog Number> (20)
S2738

>  <Synonyms> (20)
Procaspase activating compound 1

>  <Target> (20)
Caspase

>  <Form> (20)
Free Base

>  <URL> (20)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (20)
315183-21-2

>  <ALogP> (20)
3.331

>  <HBA_Count> (20)
2

>  <HBD_Count> (20)
2

>  <Num_RotatableBonds> (20)
8

$$$$
vildagliptin.cdx
csChFnd80/03021816072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.8998    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    2.7310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    3.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    4.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    5.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    2.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    0.3847    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3899    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
>  <Mol_ID> (21)
968

>  <Formula> (21)
C17H25N3O2

>  <MolWeight> (21)
303.3993

>  <Item Name> (21)
Vildagliptin (LAF-237)

>  <Catalog Number> (21)
S3033

>  <Synonyms> (21)
Galvus

>  <Target> (21)
DPP-4

>  <Form> (21)
Free Base

>  <URL> (21)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

>  <CAS Number> (21)
274901-16-5

>  <ALogP> (21)
0.179

>  <HBA_Count> (21)
1

>  <HBD_Count> (21)
1

>  <Num_RotatableBonds> (21)
3

$$$$
LY2811376.cdx
csChFnd80/03021816072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (22)
976

>  <Formula> (22)
C15H14F2N4S

>  <MolWeight> (22)
320.3602664

>  <Item Name> (22)
LY2811376

>  <Catalog Number> (22)
S1528

>  <Synonyms> (22)
LY 2811376

>  <Target> (22)
5-alpha Reductase

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/LY2811376.html

>  <CAS Number> (22)
1194044-20-6

>  <ALogP> (22)
2.478

>  <HBA_Count> (22)
3

>  <HBD_Count> (22)
1

>  <Num_RotatableBonds> (22)
2

$$$$
carfilzomib(PR-171).cdx
csChFnd80/03021816072D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7154    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9483    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    8.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3401    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024   10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6924    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971    3.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348    2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1247    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4770    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8494    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 23 29  1  1  0  0  0
 15 30  1  1  0  0  0
 25 31  1  0  0  0  0
 11 32  1  6  0  0  0
 19 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (23)
1023

>  <Formula> (23)
C40H57N5O7

>  <MolWeight> (23)
719.90988

>  <Item Name> (23)
Carfilzomib (PR-171)

>  <Catalog Number> (23)
S2853

>  <Synonyms> (23)
N/A

>  <Target> (23)
Proteasome

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

>  <CAS Number> (23)
868540-17-4

>  <ALogP> (23)
3.799

>  <HBA_Count> (23)
7

>  <HBD_Count> (23)
4

>  <Num_RotatableBonds> (23)
20

$$$$
Camostat mesilate.cdx
csChFnd80/03021816072D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (24)
1062

>  <Formula> (24)
C21H26N4O8S

>  <MolWeight> (24)
494.51814

>  <Item Name> (24)
Camostat Mesilate (FOY-305)

>  <Catalog Number> (24)
S2874

>  <Synonyms> (24)
N/A

>  <Target> (24)
HCV Protease

>  <Form> (24)
Mesilate

>  <URL> (24)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

>  <CAS Number> (24)
59721-29-8

>  <ALogP> (24)
0.969

>  <HBA_Count> (24)
5

>  <HBD_Count> (24)
2

>  <Num_RotatableBonds> (24)
10

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/03021816072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (25)
1073

>  <Formula> (25)
C18H21N5O2

>  <MolWeight> (25)
339.39164

>  <Item Name> (25)
Alogliptin£¨SYR-322£©

>  <Catalog Number> (25)
S2868

>  <Synonyms> (25)
N/A

>  <Target> (25)
DPP-4

>  <Form> (25)
Free Base

>  <URL> (25)
http://www.selleckchem.com/products/alogliptin-syr-322.html

>  <CAS Number> (25)
850649-61-5

>  <ALogP> (25)
1.271

>  <HBA_Count> (25)
2

>  <HBD_Count> (25)
1

>  <Num_RotatableBonds> (25)
3

$$$$
Gabexate mesylate.cdx
csChFnd80/03021816072D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (26)
1160

>  <Formula> (26)
C17H27N3O7S

>  <MolWeight> (26)
417.47718

>  <Item Name> (26)
Gabexate mesylate

>  <Catalog Number> (26)
S2101

>  <Synonyms> (26)
N/A

>  <Target> (26)
Proteasome

>  <Form> (26)
Mesylate

>  <URL> (26)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (26)
56974-61-9

>  <ALogP> (26)
1.774

>  <HBA_Count> (26)
4

>  <HBD_Count> (26)
2

>  <Num_RotatableBonds> (26)
12

$$$$
aspirin.cdx
csChFnd80/03021816072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (27)
1179

>  <Formula> (27)
C9H8O4

>  <MolWeight> (27)
180.15742

>  <Item Name> (27)
Aspirin (Acetylsalicylic acid)

>  <Catalog Number> (27)
S3017

>  <Synonyms> (27)
N/A

>  <Target> (27)
COX

>  <Form> (27)
Free Base

>  <URL> (27)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

>  <CAS Number> (27)
50-78-2

>  <ALogP> (27)
1.227

>  <HBA_Count> (27)
3

>  <HBD_Count> (27)
0

>  <Num_RotatableBonds> (27)
3

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/03021816072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (28)
1183

>  <Formula> (28)
C25H35N3O6S

>  <MolWeight> (28)
505.6269

>  <Item Name> (28)
Amprenavir (Agenerase)

>  <Catalog Number> (28)
S1639

>  <Synonyms> (28)
Agenerase

>  <Target> (28)
HIV Protease

>  <Form> (28)
Free Base

>  <URL> (28)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (28)
161814-49-9

>  <ALogP> (28)
2.429

>  <HBA_Count> (28)
5

>  <HBD_Count> (28)
3

>  <Num_RotatableBonds> (28)
12

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/03021816072D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3088    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (29)
1184

>  <Formula> (29)
C29H43N3O8S

>  <MolWeight> (29)
593.73202

>  <Item Name> (29)
Darunavir Ethanolate (Prezista)

>  <Catalog Number> (29)
S1620

>  <Synonyms> (29)
Prezista, TMC114

>  <Target> (29)
HIV Protease

>  <Form> (29)
Ethanolate

>  <URL> (29)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

>  <CAS Number> (29)
635728-49-3

>  <ALogP> (29)
2.622

>  <HBA_Count> (29)
6

>  <HBD_Count> (29)
4

>  <Num_RotatableBonds> (29)
12

$$$$
Apoptosis Activator II.cdx
csChFnd80/03021816072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    4.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8880    5.7501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6127    3.0455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (30)
1191

>  <Formula> (30)
C15H9Cl2NO2

>  <MolWeight> (30)
306.14346

>  <Item Name> (30)
Apoptosis Activator 2

>  <Catalog Number> (30)
S2927

>  <Synonyms> (30)
N/A

>  <Target> (30)
Caspase

>  <Form> (30)
Free Base

>  <URL> (30)
http://www.selleckchem.com/products/apoptosis-activator-2.html

>  <CAS Number> (30)
79183-19-0

>  <ALogP> (30)
3.788

>  <HBA_Count> (30)
2

>  <HBD_Count> (30)
0

>  <Num_RotatableBonds> (30)
2

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/03021816072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.6483    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    4.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    4.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7147    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3520    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    4.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.3520    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9693    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2669    5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    2.1053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9268    2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372    9.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323    9.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 12 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  1  0  0  0
  9 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
  5 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (31)
1254

>  <Formula> (31)
C25H32N4O7S

>  <MolWeight> (31)
532.60918

>  <Item Name> (31)
Oprozomib (ONX 0912)

>  <Catalog Number> (31)
S7049

>  <Synonyms> (31)
N/A

>  <Target> (31)
Proteasome

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

>  <CAS Number> (31)
935888-69-0

>  <ALogP> (31)
-0.202

>  <HBA_Count> (31)
8

>  <HBD_Count> (31)
3

>  <Num_RotatableBonds> (31)
14

$$$$
Batimastat (BB-94).cdx
csChFnd80/03021816072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.3361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    6.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
  3 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  1  1  0  0  0
  7 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (32)
1330

>  <Formula> (32)
C23H31N3O4S2

>  <MolWeight> (32)
477.63994

>  <Item Name> (32)
Batimastat (BB-94)

>  <Catalog Number> (32)
S7155

>  <Synonyms> (32)
Batimastat

>  <Target> (32)
MMP

>  <Form> (32)
Free Base

>  <URL> (32)
https://www.selleckchem.com/products/bb-94.html

>  <CAS Number> (32)
130370-60-4

>  <ALogP> (32)
3.218

>  <HBA_Count> (32)
3

>  <HBD_Count> (32)
3

>  <Num_RotatableBonds> (32)
12

$$$$
ONX-0914 (PR-957).cdx
csChFnd80/03021816072D

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.0496    6.9316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    7.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.9340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    5.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    7.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    7.6316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0949    9.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278    7.6316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7196    5.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8277    8.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4490    8.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8246    6.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    9.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3949    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4949    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1949    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4949    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1925    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5013   10.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8536    9.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8436   10.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4812   11.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1289   12.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1390   11.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  0  0  0  0
  2 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  6  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 23 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 23  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (33)
1344

>  <Formula> (33)
C31H40N4O7

>  <MolWeight> (33)
580.6719

>  <Item Name> (33)
ONX-0914 (PR-957)

>  <Catalog Number> (33)
S7172

>  <Synonyms> (33)
N/A

>  <Target> (33)
Proteasome

>  <Form> (33)
Free Base

>  <URL> (33)
http://www.selleckchem.com/products/onx-0914-pr-957.html

>  <CAS Number> (33)
960374-59-8

>  <ALogP> (33)
1.319

>  <HBA_Count> (33)
7

>  <HBD_Count> (33)
3

>  <Num_RotatableBonds> (33)
14

$$$$
IU1.cdx
csChFnd80/03021816072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521    4.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3521    2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8679    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5889    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (34)
1347

>  <Formula> (34)
C18H21FN2O

>  <MolWeight> (34)
300.3705432

>  <Item Name> (34)
IU1

>  <Catalog Number> (34)
S7134

>  <Synonyms> (34)
N/A

>  <Target> (34)
Proteasome

>  <Form> (34)
Free Base

>  <URL> (34)
http://www.selleckchem.com/products/iu1.html

>  <CAS Number> (34)
314245-33-5

>  <ALogP> (34)
3.409

>  <HBA_Count> (34)
1

>  <HBD_Count> (34)
0

>  <Num_RotatableBonds> (34)
4

$$$$
LDN-57444.cdx
csChFnd80/03021816072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    8.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    9.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   11.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   10.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    5.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.9126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (35)
1384

>  <Formula> (35)
C17H11Cl3N2O3

>  <MolWeight> (35)
397.63984

>  <Item Name> (35)
LDN-57444

>  <Catalog Number> (35)
S7135

>  <Synonyms> (35)
N/A

>  <Target> (35)
Proteasome

>  <Form> (35)
Free Base

>  <URL> (35)
http://www.selleckchem.com/products/ldn-57444.html

>  <CAS Number> (35)
668467-91-2

>  <ALogP> (35)
4.343

>  <HBA_Count> (35)
4

>  <HBD_Count> (35)
0

>  <Num_RotatableBonds> (35)
4

$$$$
E-64.cdx
csChFnd80/03021816072D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8344    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    6.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1363    5.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    8.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    7.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6843    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (36)
1434

>  <Formula> (36)
C15H27N5O5

>  <MolWeight> (36)
357.40538

>  <Item Name> (36)
E-64

>  <Catalog Number> (36)
S7379

>  <Synonyms> (36)
N/A

>  <Target> (36)
Cysteine Protease

>  <Form> (36)
Free Base

>  <URL> (36)
http://www.selleckchem.com/products/e-64.html

>  <CAS Number> (36)
66701-25-5

>  <ALogP> (36)
-0.864

>  <HBA_Count> (36)
4

>  <HBD_Count> (36)
4

>  <Num_RotatableBonds> (36)
12

$$$$
NSC 405020.cdx
csChFnd80/03021816072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (37)
1460

>  <Formula> (37)
C12H15Cl2NO

>  <MolWeight> (37)
260.1596

>  <Item Name> (37)
NSC 405020

>  <Catalog Number> (37)
S8072

>  <Synonyms> (37)
STK029746

>  <Target> (37)
MMP

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/nsc-405020.html

>  <CAS Number> (37)
7497-07-6

>  <ALogP> (37)
4.073

>  <HBA_Count> (37)
1

>  <HBD_Count> (37)
1

>  <Num_RotatableBonds> (37)
4

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/03021816072D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4411    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7782    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    6.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    6.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    7.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4411    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    9.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    8.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6847    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    3.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5260    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    1.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 21  1  0  0  0  0
 12 11  1  6  0  0  0
  5  9  1  1  0  0  0
  1 24  1  1  0  0  0
  2 25  1  1  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 33 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 43  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (38)
1599

>  <Formula> (38)
C36H53N7O6

>  <MolWeight> (38)
679.84932

>  <Item Name> (38)
Telaprevir (VX-950)

>  <Catalog Number> (38)
S1538

>  <Synonyms> (38)
LY-570310, MP-424

>  <Target> (38)
HCV Protease

>  <Form> (38)
Free Base

>  <URL> (38)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

>  <CAS Number> (38)
402957-28-2

>  <ALogP> (38)
2.685

>  <HBA_Count> (38)
8

>  <HBD_Count> (38)
4

>  <Num_RotatableBonds> (38)
14

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/03021816072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5530    4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6787    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3160    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5284    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9533    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (39)
1648

>  <Formula> (39)
C17H30N2O5

>  <MolWeight> (39)
342.4305

>  <Item Name> (39)
E-64d(Aloxistatin,Loxistatin£©

>  <Catalog Number> (39)
S7393

>  <Synonyms> (39)
E-64d

>  <Target> (39)
Cysteine Protease

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/Aloxistatin.html

>  <CAS Number> (39)
88321-09-9

>  <ALogP> (39)
1.611

>  <HBA_Count> (39)
5

>  <HBD_Count> (39)
2

>  <Num_RotatableBonds> (39)
11

$$$$
Z-VAD-FMK.cdx
csChFnd80/03021816072D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  6  0  0  0
  3 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (40)
1666

>  <Formula> (40)
C22H30FN3O7

>  <MolWeight> (40)
467.4879032

>  <Item Name> (40)
Z-VAD-FMK

>  <Catalog Number> (40)
S7023

>  <Synonyms> (40)
N/A

>  <Target> (40)
Caspase

>  <Form> (40)
Free Base

>  <URL> (40)
http://www.selleckchem.com/products/z-vad-fmk.html

>  <CAS Number> (40)
187389-52-2

>  <ALogP> (40)
1.472

>  <HBA_Count> (40)
7

>  <HBD_Count> (40)
3

>  <Num_RotatableBonds> (40)
14

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/03021816072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (41)
1680

>  <Formula> (41)
C15H26N2O5

>  <MolWeight> (41)
314.37734

>  <Item Name> (41)
Loxistatin Acid (E-64C)

>  <Catalog Number> (41)
S7392

>  <Synonyms> (41)
NSC 694279, EP 475

>  <Target> (41)
Cysteine Protease

>  <Form> (41)
Free Base

>  <URL> (41)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

>  <CAS Number> (41)
76684-89-4

>  <ALogP> (41)
1.037

>  <HBA_Count> (41)
4

>  <HBD_Count> (41)
2

>  <Num_RotatableBonds> (41)
9

$$$$
Trelagliptin.cdx
csChFnd80/03021816072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  1  0  0  0
  8  9  3  0  0  0  0
M  END
>  <Mol_ID> (42)
1681

>  <Formula> (42)
C18H20FN5O2

>  <MolWeight> (42)
357.3821032

>  <Item Name> (42)
Trelagliptin

>  <Catalog Number> (42)
S7513

>  <Synonyms> (42)
SYR-472

>  <Target> (42)
DPP-4

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/trelagliptin.html

>  <CAS Number> (42)
865759-25-7

>  <ALogP> (42)
1.476

>  <HBA_Count> (42)
2

>  <HBD_Count> (42)
1

>  <Num_RotatableBonds> (42)
3

$$$$
Z-FA-FMK.cdx
csChFnd80/03021816072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.4710    2.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4710    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    2.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    2.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    2.1053    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8387    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    7.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    4.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3164    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5228    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3164    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7358    2.8028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (43)
1696

>  <Formula> (43)
C21H23FN2O4

>  <MolWeight> (43)
386.4167232

>  <Item Name> (43)
Z-FA-FMK

>  <Catalog Number> (43)
S7391

>  <Synonyms> (43)
N/A

>  <Target> (43)
Cysteine Protease

>  <Form> (43)
Free Base

>  <URL> (43)
http://www.selleckchem.com/products/z-fa-fmk.html

>  <CAS Number> (43)
197855-65-5

>  <ALogP> (43)
3.034

>  <HBA_Count> (43)
4

>  <HBD_Count> (43)
2

>  <Num_RotatableBonds> (43)
10

$$$$
AZD9668.cdx
csChFnd80/03021816072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   10.5454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    8.1206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   10.0330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9182    2.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403    5.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5527    5.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6405    6.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0405    3.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 21 23  1  0  0  0  0
  5 27  2  0  0  0  0
  8 28  2  0  0  0  0
 11 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 11  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (44)
1709

>  <Formula> (44)
C24H20F3N5O4S

>  <MolWeight> (44)
531.5069096

>  <Item Name> (44)
Alvelestat (AZD9668£©

>  <Catalog Number> (44)
S7218

>  <Synonyms> (44)
N/A

>  <Target> (44)
Serine Protease

>  <Form> (44)
Free Base

>  <URL> (44)
http://www.selleckchem.com/products/avelestat-azd9668.html

>  <CAS Number> (44)
848141-11-7

>  <ALogP> (44)
2.163

>  <HBA_Count> (44)
6

>  <HBD_Count> (44)
1

>  <Num_RotatableBonds> (44)
7

$$$$
PI-1840.cdx
csChFnd80/03021816072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4220    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5991    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1685    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8143    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (45)
1728

>  <Formula> (45)
C22H26N4O3

>  <MolWeight> (45)
394.46684

>  <Item Name> (45)
PI-1840

>  <Catalog Number> (45)
S7462

>  <Synonyms> (45)
N/A

>  <Target> (45)
Proteasome

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/pi-1840.html

>  <CAS Number> (45)
1401223-22-0

>  <ALogP> (45)
3.22

>  <HBA_Count> (45)
6

>  <HBD_Count> (45)
0

>  <Num_RotatableBonds> (45)
9

$$$$
AEBSF hydrochloride .cdx
csChFnd80/03021816072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    5.0820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (46)
1730

>  <Formula> (46)
C8H11ClFNO2S

>  <MolWeight> (46)
239.6948432

>  <Item Name> (46)
AEBSF HCl

>  <Catalog Number> (46)
S7378

>  <Synonyms> (46)
N/A

>  <Target> (46)
Serine Protease

>  <Form> (46)
Hydrochloride

>  <URL> (46)
http://www.selleckchem.com/products/aebsf-hcl.html

>  <CAS Number> (46)
30827-99-7

>  <ALogP> (46)
1.261

>  <HBA_Count> (46)
2

>  <HBD_Count> (46)
1

>  <Num_RotatableBonds> (46)
3

$$$$
Nelfinavir mesylate .cdx
csChFnd80/03021816072D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (47)
1748

>  <Formula> (47)
C33H49N3O7S2

>  <MolWeight> (47)
663.88806

>  <Item Name> (47)
Nelfinavir Mesylate

>  <Catalog Number> (47)
S4282

>  <Synonyms> (47)
N/A

>  <Target> (47)
HIV Protease

>  <Form> (47)
Mesylate

>  <URL> (47)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (47)
159989-65-8

>  <ALogP> (47)
4.871

>  <HBA_Count> (47)
2

>  <HBD_Count> (47)
4

>  <Num_RotatableBonds> (47)
10

$$$$
SB-3CT.cdx
csChFnd80/03021816072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6119    0.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (48)
1753

>  <Formula> (48)
C15H14O3S2

>  <MolWeight> (48)
306.39986

>  <Item Name> (48)
SB-3CT

>  <Catalog Number> (48)
S7430

>  <Synonyms> (48)
N/A

>  <Target> (48)
MMP

>  <Form> (48)
Free Base

>  <URL> (48)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (48)
292605-14-2

>  <ALogP> (48)
3.377

>  <HBA_Count> (48)
3

>  <HBD_Count> (48)
0

>  <Num_RotatableBonds> (48)
5

$$$$
PD 151746 .cdx
csChFnd80/03021816072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    6.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (49)
1763

>  <Formula> (49)
C11H8FNO2S

>  <MolWeight> (49)
237.2501232

>  <Item Name> (49)
PD 151746

>  <Catalog Number> (49)
S7424

>  <Synonyms> (49)
N/A

>  <Target> (49)
Cysteine Protease

>  <Form> (49)
Free Base

>  <URL> (49)
http://www.selleckchem.com/products/pd-151746.html

>  <CAS Number> (49)
179461-52-0

>  <ALogP> (49)
2.49

>  <HBA_Count> (49)
1

>  <HBD_Count> (49)
1

>  <Num_RotatableBonds> (49)
2

$$$$
MG 101.cdx
csChFnd80/03021816072D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 10 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (50)
1814

>  <Formula> (50)
C20H37N3O4

>  <MolWeight> (50)
383.52548

>  <Item Name> (50)
MG-101 (ALLN)

>  <Catalog Number> (50)
S7386

>  <Synonyms> (50)
Calpain inhibitor-1

>  <Target> (50)
Cysteine Protease

>  <Form> (50)
Oxalate

>  <URL> (50)
http://www.selleckchem.com/products/mg-101-alln.html

>  <CAS Number> (50)
110044-82-1

>  <ALogP> (50)
2.348

>  <HBA_Count> (50)
4

>  <HBD_Count> (50)
3

>  <Num_RotatableBonds> (50)
13

$$$$
Calpeptin.cdx
csChFnd80/03021816072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <Mol_ID> (51)
1901

>  <Formula> (51)
C20H30N2O4

>  <MolWeight> (51)
362.4632

>  <Item Name> (51)
Calpeptin

>  <Catalog Number> (51)
S7396

>  <Synonyms> (51)
N/A

>  <Target> (51)
Cysteine Protease

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/calpeptin.html

>  <CAS Number> (51)
117591-20-5

>  <ALogP> (51)
3.8

>  <HBA_Count> (51)
4

>  <HBD_Count> (51)
2

>  <Num_RotatableBonds> (51)
12

$$$$
Marimastat (BB-25.cdx
csChFnd80/03021816072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  1  0  0  0
  2 22  2  0  0  0  0
  1 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (52)
1939

>  <Formula> (52)
C15H29N3O5

>  <MolWeight> (52)
331.40786

>  <Item Name> (52)
Marimastat (BB-2516)

>  <Catalog Number> (52)
S7156

>  <Synonyms> (52)
N/A

>  <Target> (52)
MMP

>  <Form> (52)
Free Base

>  <URL> (52)
http://www.selleckchem.com/products/marimastat.html

>  <CAS Number> (52)
154039-60-8

>  <ALogP> (52)
0.239

>  <HBA_Count> (52)
3

>  <HBD_Count> (52)
4

>  <Num_RotatableBonds> (52)
8

$$$$
S4002.cdx
csChFnd80/03021816072D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306    4.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    5.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8617    7.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.1129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2943    9.0118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1932    7.2477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    1.8983    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1770    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9673    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    3.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  6  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (53)
1975

>  <Formula> (53)
C16H20F6N5O6P

>  <MolWeight> (53)
523.3240802

>  <Item Name> (53)
Sitagliptin phosphate monohydrate

>  <Catalog Number> (53)
S4002

>  <Synonyms> (53)
MK-0431

>  <Target> (53)
DPP-4

>  <Form> (53)
 phosphate &monohydrate

>  <URL> (53)
http://www.selleckchem.com/products/Sitagliptin.html

>  <CAS Number> (53)
654671-77-9

>  <ALogP> (53)
1.254

>  <HBA_Count> (53)
3

>  <HBD_Count> (53)
1

>  <Num_RotatableBonds> (53)
5

$$$$
VR23.cdx
csChFnd80/03021816072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.9951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622   14.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.6951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4291    9.8024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4291    8.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.5024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2449    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 24 28  1  0  0  0  0
 18 31  2  0  0  0  0
 18 32  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (54)
2019

>  <Formula> (54)
C19H16ClN5O6S

>  <MolWeight> (54)
477.87824

>  <Item Name> (54)
VR23

>  <Catalog Number> (54)
S7933

>  <Synonyms> (54)
N/A

>  <Target> (54)
Proteasome

>  <Form> (54)
Free Base

>  <URL> (54)
http://www.selleckchem.com/products/vr23.html

>  <CAS Number> (54)
1624602-30-7

>  <ALogP> (54)
3.215

>  <HBA_Count> (54)
3

>  <HBD_Count> (54)
0

>  <Num_RotatableBonds> (54)
5

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/03021816072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    5.4051    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 28  1  6  0  0  0
 10 29  1  6  0  0  0
 15 30  1  6  0  0  0
 13 31  1  6  0  0  0
 14 32  1  6  0  0  0
 19 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (55)
2153

>  <Formula> (55)
C22H25ClN2O8

>  <MolWeight> (55)
480.8955

>  <Item Name> (55)
Doxycycline HCl

>  <Catalog Number> (55)
S4005

>  <Synonyms> (55)
N/A

>  <Target> (55)
Others

>  <Form> (55)
hydrochloride

>  <URL> (55)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (55)
10592-13-9

>  <ALogP> (55)
-0.369

>  <HBA_Count> (55)
3

>  <HBD_Count> (55)
5

>  <Num_RotatableBonds> (55)
2

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/03021816072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    4.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5082    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    3.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    5.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    7.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8144    2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    8.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    8.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    9.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   10.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    7.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    9.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (56)
2163

>  <Formula> (56)
C20H28N4O4

>  <MolWeight> (56)
388.46072

>  <Item Name> (56)
Ilomastat (GM6001, Galardin)

>  <Catalog Number> (56)
S7157

>  <Synonyms> (56)
Galardin, Ilomastat

>  <Target> (56)
MMP

>  <Form> (56)
Free Base

>  <URL> (56)
https://www.selleckchem.com/products/gm6001.html

>  <CAS Number> (56)
142880-36-2

>  <ALogP> (56)
1.624

>  <HBA_Count> (56)
3

>  <HBD_Count> (56)
4

>  <Num_RotatableBonds> (56)
9

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/03021816072D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (57)
2188

>  <Formula> (57)
C20H38N6O4R

>  <MolWeight> (57)
426.55352

>  <Item Name> (57)
Leupeptin Hemisulfate

>  <Catalog Number> (57)
S7380

>  <Synonyms> (57)
N/A

>  <Target> (57)
Serine Protease

>  <Form> (57)
Hemisulfate

>  <URL> (57)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

>  <CAS Number> (57)
103476-89-7

>  <ALogP> (57)
0.977

>  <HBA_Count> (57)
4

>  <HBD_Count> (57)
5

>  <Num_RotatableBonds> (57)
15

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/03021816072D

 35 31  0  0  0  0  0  0  0  0999 V2000
   15.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4740    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.3823    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   18.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (58)
2444

>  <Formula> (58)
C20H29N2NaO11S

>  <MolWeight> (58)
528.50583

>  <Item Name> (58)
Sivelestat sodium

>  <Catalog Number> (58)
S4666

>  <Synonyms> (58)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (58)
Serine Protease

>  <Form> (58)
Sodium salt tetrahydrate

>  <URL> (58)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (58)
201677-61-4

>  <ALogP> (58)
0.018

>  <HBA_Count> (58)
5

>  <HBD_Count> (58)
2

>  <Num_RotatableBonds> (58)
9

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/03021816072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (59)
2468

>  <Formula> (59)
C18H27N3O3

>  <MolWeight> (59)
333.42528

>  <Item Name> (59)
Saxagliptin hydrate

>  <Catalog Number> (59)
S4697

>  <Synonyms> (59)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (59)
DPP-4

>  <Form> (59)
hydrate

>  <URL> (59)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (59)
945667-22-1

>  <ALogP> (59)
0.068

>  <HBA_Count> (59)
1

>  <HBD_Count> (59)
1

>  <Num_RotatableBonds> (59)
2

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/03021816072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (60)
2469

>  <Formula> (60)
C22H30N6ORS

>  <MolWeight> (60)
426.5782

>  <Item Name> (60)
Teneligliptin hydrobromide

>  <Catalog Number> (60)
S4636

>  <Synonyms> (60)
Teneligliptin hydrobromide anhydrous

>  <Target> (60)
DPP-4

>  <Form> (60)
hydrobromide

>  <URL> (60)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (60)
906093-29-6

>  <ALogP> (60)
2.645

>  <HBA_Count> (60)
2

>  <HBD_Count> (60)
1

>  <Num_RotatableBonds> (60)
4

$$$$
Atazanavir.cdx
csChFnd80/03021816072D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (61)
2473

>  <Formula> (61)
C38H52N6O7

>  <MolWeight> (61)
704.85548

>  <Item Name> (61)
Atazanavir

>  <Catalog Number> (61)
S4662

>  <Synonyms> (61)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (61)
HIV Protease

>  <Form> (61)
Free Base

>  <URL> (61)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (61)
198904-31-3

>  <ALogP> (61)
4.69

>  <HBA_Count> (61)
7

>  <HBD_Count> (61)
5

>  <Num_RotatableBonds> (61)
18

$$$$
Epoxomicin.cdx
csChFnd80/03021816072D

 39 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    3.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7899    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5211    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9494    0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1471    1.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4159    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094    2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4817    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.2127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 13  1  1  0  0  0
  9 13  1  0  0  0  0
 11 19  1  0  0  0  0
  9  2  1  1  0  0  0
 22 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  6  0  0  0
 20 27  2  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  6  0  0  0
 28 35  2  0  0  0  0
 21 28  1  0  0  0  0
 29 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 29 37  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (62)
2486

>  <Formula> (62)
C28H50N4O7

>  <MolWeight> (62)
554.7192

>  <Item Name> (62)
Epoxomicin (BU-4061T)

>  <Catalog Number> (62)
S7038

>  <Synonyms> (62)
N/A

>  <Target> (62)
Proteasome

>  <Form> (62)
Free Base

>  <URL> (62)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

>  <CAS Number> (62)
134381-21-8

>  <ALogP> (62)
1.793

>  <HBA_Count> (62)
6

>  <HBD_Count> (62)
4

>  <Num_RotatableBonds> (62)
16

$$$$
>  <Mol_ID> (63)
2492

>  <Item Name> (63)
Aprotinin

>  <Catalog Number> (63)
S7377

>  <Synonyms> (63)
N/A

>  <Target> (63)
Serine Protease

>  <Form> (63)
#N/A

>  <URL> (63)
http://www.selleckchem.com/products/aprotinin.html

>  <CAS Number> (63)
9087-70-1

>  <ALogP> (63)
0

>  <HBA_Count> (63)
0

>  <HBD_Count> (63)
0

>  <Num_RotatableBonds> (63)
0

$$$$
CA-074 methyl ester.cdx
csChFnd80/03021816072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6746    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3119    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.2756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8033    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7401    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0401    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6707    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0944    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4259    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4663    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (64)
2641

>  <Formula> (64)
C19H31N3O6

>  <MolWeight> (64)
397.46594

>  <Item Name> (64)
CA-074 methyl ester (CA-074 Me)

>  <Catalog Number> (64)
S7420

>  <Synonyms> (64)
Cathepsin B Inhibitor IV

>  <Target> (64)
Cysteine Protease

>  <Form> (64)
Free Base

>  <URL> (64)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

>  <CAS Number> (64)
147859-80-1

>  <ALogP> (64)
0.484

>  <HBA_Count> (64)
6

>  <HBD_Count> (64)
2

>  <Num_RotatableBonds> (64)
10

$$$$
LY3039478.cdx
csChFnd80/03021816072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.6421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.0570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.0570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8310    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688    3.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6802    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9802    5.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5959    6.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230    1.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1177    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    7.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466    7.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2318    5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802    4.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7802    5.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802    7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6802    7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 19  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (65)
2675

>  <Formula> (65)
C22H23F3N4O4

>  <MolWeight> (65)
464.4376296

>  <Item Name> (65)
LY3039478

>  <Catalog Number> (65)
S7169

>  <Synonyms> (65)
N/A

>  <Target> (65)
Gamma-secretase

>  <Form> (65)
Free Base

>  <URL> (65)
http://www.selleckchem.com/products/ly3039478.html

>  <CAS Number> (65)
1421438-81-4

>  <ALogP> (65)
1.395

>  <HBA_Count> (65)
4

>  <HBD_Count> (65)
3

>  <Num_RotatableBonds> (65)
8

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/03021816072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6356    1.3566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (66)
2699

>  <Formula> (66)
C14H17Cl2N5O4S

>  <MolWeight> (66)
422.28688

>  <Item Name> (66)
UK-371804 HCl

>  <Catalog Number> (66)
S8457

>  <Synonyms> (66)
UK-371804 HCl

>  <Target> (66)
Serine Protease

>  <Form> (66)
hydrochloride

>  <URL> (66)
http://www.selleckchem.com/products/uk-371804-hcl.html

>  <CAS Number> (66)
256476-36-5

>  <ALogP> (66)
1.326

>  <HBA_Count> (66)
4

>  <HBD_Count> (66)
3

>  <Num_RotatableBonds> (66)
6

$$$$
S3728 Grazoprevir.cdx
csChFnd80/03021816072D

 54 60  0  0  0  0  0  0  0  0999 V2000
    7.4375    4.8927    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4375    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    5.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1375    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    7.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3049    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0211    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    8.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    5.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    5.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4072    5.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6155    5.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8237    5.7132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4072    7.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    3.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4115    4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    2.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4614    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5237    6.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7319    3.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  6  0  0  0
  3 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 21 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 35  1  0  0  0  0
 36 11  1  6  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 44 17  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (67)
2873

>  <Formula> (67)
C38H50N6O9S

>  <MolWeight> (67)
766.9034

>  <Item Name> (67)
Grazoprevir

>  <Catalog Number> (67)
S3728

>  <Synonyms> (67)
MK5172

>  <Target> (67)
Hepatitis C Virus NS3/4A Protease

>  <Form> (67)
free base

>  <URL> (67)
http://www.selleckchem.com/products/grazoprevir.html

>  <CAS Number> (67)
1350514-68-9

>  <ALogP> (67)
3.975

>  <HBA_Count> (67)
11

>  <HBD_Count> (67)
3

>  <Num_RotatableBonds> (67)
8

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/03021816072D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (68)
2931

>  <Formula> (68)
C27H45N5O5

>  <MolWeight> (68)
519.6767

>  <Item Name> (68)
Boceprevir

>  <Catalog Number> (68)
S3733

>  <Synonyms> (68)
N/A

>  <Target> (68)
hepatitis C virus (HCV) protease

>  <Form> (68)
free base

>  <URL> (68)
http://www.selleckchem.com/products/boceprevir.html

>  <CAS Number> (68)
394730-60-0

>  <ALogP> (68)
1.623

>  <HBA_Count> (68)
5

>  <HBD_Count> (68)
4

>  <Num_RotatableBonds> (68)
10

$$$$
