1-(4-Dimethylamino-phenyl)-5-(4-nitro-phenyl)-penta-1,4-dien-3-one
  -ISIS-  09170316162D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.2292   -0.6125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7625   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -0.3500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -0.5625    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  1  2  0  0  0  0
  7  5  2  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  2  2  0  0  0  0
 14  2  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17  7  1  0  0  0  0
 18 20  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 17  1  0  0  0  0
 22 17  2  0  0  0  0
 23 11  1  0  0  0  0
 24 11  1  0  0  0  0
 19 18  2  0  0  0  0
  9 16  2  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
>  <IDNUMBER> (BAS 0000525)
BAS 0000525

>  <CLUSTER> (BAS 0000525)
29060

>  <CL_SIZE> (BAS 0000525)
1

>  <CL_VAR> (BAS 0000525)
0.000000000000000e+000

>  <AVAILABLE> (BAS 0000525)
10

>  <CLOGP> (BAS 0000525)
4.066000000000000e+000

>  <ROTBONDS> (BAS 0000525)
6

>  <HACCEPTORS> (BAS 0000525)
3

>  <HDONORS> (BAS 0000525)
0

>  <N_O> (BAS 0000525)
5

>  <CONDRINGS> (BAS 0000525)
0

>  <FOSB> (BAS 0000525)
3.600000000000000e+001

>  <LOGSW> (BAS 0000525)
-4.421000000000000e+000

>  <CNS> (BAS 0000525)
-2

>  <CACO2> (BAS 0000525)
3.823100000000000e+001

>  <LOGBB> (BAS 0000525)
-1.478000000000000e+000

>  <FA> (BAS 0000525)
9.800000000000001e-001

>  <PURITY> (BAS 0000525)
96

>  <TPSA> (BAS 0000525)
6.345000000000000e+001

>  <SW> (BAS 0000525)
1.222770000000000e+001

>  <PKA> (BAS 0000525)
4.670000000000000e+000

$$$$
[2-(4-Bromo-phenoxy)-ethyl]-(4-dimethylamino-6-methoxy-[1,3,5]triazin-2-yl)-cyan
  -ISIS-  09170316162D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.4875   -1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -1.6833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2458   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -2.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    0.8417    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.6750   -1.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.3583    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
  5  3  2  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <IDNUMBER> (BAS 0000708)
BAS 0000708

>  <CLUSTER> (BAS 0000708)
2299

>  <CL_SIZE> (BAS 0000708)
16

>  <CL_VAR> (BAS 0000708)
4.420000000000000e-002

>  <AVAILABLE> (BAS 0000708)
1

>  <CLOGP> (BAS 0000708)
3.269000000000000e+000

>  <ROTBONDS> (BAS 0000708)
8

>  <HACCEPTORS> (BAS 0000708)
7

>  <HDONORS> (BAS 0000708)
0

>  <N_O> (BAS 0000708)
8

>  <CONDRINGS> (BAS 0000708)
0

>  <FOSB> (BAS 0000708)
4.800000000000000e+001

>  <LOGSW> (BAS 0000708)
-3.522000000000000e+000

>  <CNS> (BAS 0000708)
-1

>  <CACO2> (BAS 0000708)
1.842890000000000e+002

>  <LOGBB> (BAS 0000708)
-8.219999999999998e-001

>  <FA> (BAS 0000708)
4.700000000000000e-001

>  <PURITY> (BAS 0000708)
95

>  <TPSA> (BAS 0000708)
8.740000000000001e+001

>  <SW> (BAS 0000708)
1.182118000000000e+002

>  <PKA> (BAS 0000708)
4.650000000000000e+000

$$$$
(2-p-Tolyloxy-ethylthiocarbamoylsulfanyl)-acetic acid tert-butyl ester
  -ISIS-  09170316162D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.6125   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -0.0917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    0.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -0.0292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0583   -0.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -0.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 21  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <IDNUMBER> (BAS 0000725)
BAS 0000725

>  <CLUSTER> (BAS 0000725)
28369

>  <CL_SIZE> (BAS 0000725)
1

>  <CL_VAR> (BAS 0000725)
0.000000000000000e+000

>  <AVAILABLE> (BAS 0000725)
13

>  <CLOGP> (BAS 0000725)
4.316999999999999e+000

>  <ROTBONDS> (BAS 0000725)
10

>  <HACCEPTORS> (BAS 0000725)
5

>  <HDONORS> (BAS 0000725)
1

>  <N_O> (BAS 0000725)
4

>  <CONDRINGS> (BAS 0000725)
0

>  <FOSB> (BAS 0000725)
6.363640000000000e+001

>  <LOGSW> (BAS 0000725)
-5.308000000000000e+000

>  <CNS> (BAS 0000725)
0

>  <CACO2> (BAS 0000725)
4.015549999999999e+002

>  <LOGBB> (BAS 0000725)
-6.900000000000001e-001

>  <FA> (BAS 0000725)
9.300000000000003e-001

>  <PURITY> (BAS 0000725)
99

>  <TPSA> (BAS 0000725)
4.756000000000000e+001

>  <SW> (BAS 0000725)
1.680300000000000e+000

$$$$

  -ISIS-  09170316162D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.2917   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -1.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.2708    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.1458    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -0.4083    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6833   -0.3792    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8083   -0.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    2.2208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5167    0.7792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4583    1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292   -0.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  8 13  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 12 10  2  0  0  0  0
 13 18  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  4  2  0  0  0  0
 17  5  2  0  0  0  0
 18  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
M  CHG  4   4   1   5   1  14  -1  15  -1
M  END
>  <IDNUMBER> (BAS 0000767)
BAS 0000767

>  <CLUSTER> (BAS 0000767)
15637

>  <CL_SIZE> (BAS 0000767)
2

>  <CL_VAR> (BAS 0000767)
1.153000000000000e-001

>  <AVAILABLE> (BAS 0000767)
78

>  <CLOGP> (BAS 0000767)
-2.305000000000000e+000

>  <ROTBONDS> (BAS 0000767)
5

>  <HACCEPTORS> (BAS 0000767)
8

>  <HDONORS> (BAS 0000767)
0

>  <N_O> (BAS 0000767)
12

>  <CONDRINGS> (BAS 0000767)
0

>  <FOSB> (BAS 0000767)
3.684210000000000e+001

>  <LOGSW> (BAS 0000767)
-1.405000000000000e+000

>  <CNS> (BAS 0000767)
-2

>  <CACO2> (BAS 0000767)
4.557000000000000e+000

>  <LOGBB> (BAS 0000767)
-2.222000000000000e+000

>  <FA> (BAS 0000767)
9.900000000000000e-001

>  <PURITY> (BAS 0000767)
95

>  <TPSA> (BAS 0000767)
1.477000000000000e+002

>  <SW> (BAS 0000767)
9.999999900000003e+003

$$$$
1,3-Di-p-tolyl-adamantane
  -ISIS-  09170316162D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.4625   -1.4875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2417   -0.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5000   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -2.1875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8625   -1.5250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.4875   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    3.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    5.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  2  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 18  2  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 12 11  1  0  0  0  0
  9  2  1  0  0  0  0
  8  2  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <IDNUMBER> (BAS 0000799)
BAS 0000799

>  <CLUSTER> (BAS 0000799)
1701

>  <CL_SIZE> (BAS 0000799)
18

>  <CL_VAR> (BAS 0000799)
3.250000000000000e-002

>  <AVAILABLE> (BAS 0000799)
1

>  <CLOGP> (BAS 0000799)
7.796000000000000e+000

>  <ROTBONDS> (BAS 0000799)
2

>  <HACCEPTORS> (BAS 0000799)
0

>  <HDONORS> (BAS 0000799)
0

>  <N_O> (BAS 0000799)
0

>  <CONDRINGS> (BAS 0000799)
0

>  <FOSB> (BAS 0000799)
5.714290000000000e+001

>  <LOGSW> (BAS 0000799)
-6.895000000000000e+000

>  <CNS> (BAS 0000799)
2

>  <CACO2> (BAS 0000799)
2.280076000000000e+003

>  <LOGBB> (BAS 0000799)
6.440000000000000e-001

>  <FA> (BAS 0000799)
9.900000000000000e-001

>  <PURITY> (BAS 0000799)
93

>  <TPSA> (BAS 0000799)
0.000000000000000e+000

>  <SW> (BAS 0000799)
4.030000000000000e-002

$$$$
3-[3,5-Bis-(2-carboxy-ethyl)-2,4,6-trioxo-[1,3,5]triazinan-1-yl]-propionic acid
  -ISIS-  09170316162D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.0083   -0.7958    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6917    0.4042    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7083    0.4208    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6917   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    1.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -3.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -3.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 14  4  2  0  0  0  0
 15  5  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
>  <IDNUMBER> (BAS 0001385)
BAS 0001385

>  <CLUSTER> (BAS 0001385)
4414

>  <CL_SIZE> (BAS 0001385)
11

>  <CL_VAR> (BAS 0001385)
8.729999999999999e-002

>  <AVAILABLE> (BAS 0001385)
110

>  <CLOGP> (BAS 0001385)
-3.600000000000000e-002

>  <ROTBONDS> (BAS 0001385)
12

>  <HACCEPTORS> (BAS 0001385)
9

>  <HDONORS> (BAS 0001385)
3

>  <N_O> (BAS 0001385)
12

>  <CONDRINGS> (BAS 0001385)
0

>  <FOSB> (BAS 0001385)
7.500000000000000e+001

>  <LOGSW> (BAS 0001385)
-1.538000000000000e+000

>  <CNS> (BAS 0001385)
-2

>  <CACO2> (BAS 0001385)
3.660000000000000e-001

>  <LOGBB> (BAS 0001385)
-3.913000000000000e+000

>  <FA> (BAS 0001385)
1.000000000000000e-002

>  <PURITY> (BAS 0001385)
94

>  <TPSA> (BAS 0001385)
1.779000000000000e+002

>  <SW> (BAS 0001385)
9.999999900000003e+003

>  <PKA> (BAS 0001385)
4.340000000000000e+000

$$$$

  -ISIS-  09170316162D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -0.0958   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3250    0.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1250   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -1.8167    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  2  6  1  0  0  0  0
  2  4  1  0  0  0  0
 20 15  2  0  0  0  0
 19 14  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <IDNUMBER> (BAS 0001419)
BAS 0001419

>  <CLUSTER> (BAS 0001419)
9787

>  <CL_SIZE> (BAS 0001419)
4

>  <CL_VAR> (BAS 0001419)
4.109999999999999e-002

>  <AVAILABLE> (BAS 0001419)
10

>  <CLOGP> (BAS 0001419)
5.611000000000000e+000

>  <ROTBONDS> (BAS 0001419)
0

>  <HACCEPTORS> (BAS 0001419)
1

>  <HDONORS> (BAS 0001419)
0

>  <N_O> (BAS 0001419)
0

>  <CONDRINGS> (BAS 0001419)
3

>  <FOSB> (BAS 0001419)
2.800000000000000e+001

>  <LOGSW> (BAS 0001419)
-5.656999999999999e+000

>  <CNS> (BAS 0001419)
2

>  <CACO2> (BAS 0001419)
2.163618000000000e+003

>  <LOGBB> (BAS 0001419)
6.440000000000000e-001

>  <FA> (BAS 0001419)
9.900000000000000e-001

>  <PURITY> (BAS 0001419)
94

>  <TPSA> (BAS 0001419)
0.000000000000000e+000

>  <SW> (BAS 0001419)
7.341000000000000e-001

$$$$
5,5'-Dimethyl-[3,3']bi[[1,2,4]oxadiazolyl]
  -ISIS-  09170316162D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.6250    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.9708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -0.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -1.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -0.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
>  <IDNUMBER> (BAS 0001437)
BAS 0001437

>  <CLUSTER> (BAS 0001437)
26178

>  <CL_SIZE> (BAS 0001437)
1

>  <CL_VAR> (BAS 0001437)
0.000000000000000e+000

>  <AVAILABLE> (BAS 0001437)
197

>  <CLOGP> (BAS 0001437)
-3.330000000000000e-001

>  <ROTBONDS> (BAS 0001437)
1

>  <HACCEPTORS> (BAS 0001437)
6

>  <HDONORS> (BAS 0001437)
0

>  <N_O> (BAS 0001437)
6

>  <CONDRINGS> (BAS 0001437)
0

>  <FOSB> (BAS 0001437)
2.307690000000000e+001

>  <LOGSW> (BAS 0001437)
-1.220000000000000e+000

>  <CNS> (BAS 0001437)
-1

>  <CACO2> (BAS 0001437)
8.358400000000002e+001

>  <LOGBB> (BAS 0001437)
-3.430000000000000e-001

>  <FA> (BAS 0001437)
9.800000000000001e-001

>  <PURITY> (BAS 0001437)
95

>  <TPSA> (BAS 0001437)
7.784000000000000e+001

>  <SW> (BAS 0001437)
9.999999900000003e+003

$$$$