100000981
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.9616 2.6329 0.0 0
M  V30 2 C 3.2563 1.6773 0.0 0
M  V30 3 N 2.5233 0.9972 0.0 0
M  V30 4 C 4.2452 1.5283 0.0 0
M  V30 5 C 2.598 0.0 0.0 0 CFG=2
M  V30 6 C 4.7452 0.6623 0.0 0
M  V30 7 C 4.7452 2.3943 0.0 0
M  V30 8 C 3.4243 -0.5633 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 N 4.3798 -0.2685 0.0 0
M  V30 11 C 5.7452 0.6623 0.0 0
M  V30 12 C 5.7452 2.3943 0.0 0
M  V30 13 O 3.2752 -1.5521 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 6.2452 1.5283 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 N 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.5 0.0 0
M  V30 20 C -1.732 -0.5 0.0 0
M  V30 21 C -0.866 -2.0 0.0 0
M  V30 22 N -1.732 -1.5 0.0 0
M  V30 23 C -2.598 -2.0 0.0 0
M  V30 24 O -3.4641 -1.5 0.0 0
M  V30 25 C -2.598 -3.0 0.0 0 CFG=2
M  V30 26 O -3.4641 -3.5 0.0 0
M  V30 27 C -1.732 -3.5 0.0 0
M  V30 28 C -3.4641 -4.5 0.0 0
M  V30 29 O -1.732 -4.5 0.0 0
M  V30 30 C -2.598 -5.0 0.0 0
M  V30 31 C -4.3301 -5.0 0.0 0
M  V30 32 C -2.598 -6.0 0.0 0
M  V30 33 C -4.3301 -6.0 0.0 0
M  V30 34 C -3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 25 23 CFG=1
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 8 10
M  V30 35 1 12 15
M  V30 36 1 21 22
M  V30 37 1 29 30
M  V30 38 1 33 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
100000981

>  <Molweight>
464.477

>  <cLogP>
0.7763

>  <cLogS>
-2.605

>  <H-Acceptors>
10

>  <H-Donors>
2

>  <Druglikeness>
9.1951

>  <Mutagenic>
none

>  <Tumorigenic>
none

>  <Reproductive Effective>
none

>  <Irritant>
none

>  <DrugScore>
0.7633780313889545

>  <Total Surface Area>
355

>  <Polar Surface Area>
117.28

>  <Rotatable Bonds>
3

>  <Aromatic Rings>
2

$$$$
100001656
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.0829 -2.1666 0.0 0
M  V30 2 C 7.2168 -2.6666 0.0 0
M  V30 3 N 6.3508 -2.1666 0.0 0
M  V30 4 C 7.2168 -3.6666 0.0 0
M  V30 5 C 5.4848 -2.6666 0.0 0
M  V30 6 C 6.3508 -1.1666 0.0 0
M  V30 7 C 6.3508 -4.1666 0.0 0
M  V30 8 C 5.4848 -3.6666 0.0 0
M  V30 9 C 4.6188 -2.1666 0.0 0 CFG=1
M  V30 10 C 5.4848 -0.6666 0.0 0 CFG=1
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 4.6188 -1.1666 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 N 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 O 2.598 1.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0 CFG=1
M  V30 18 N 1.732 -1.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.923 -2.0877 0.0 0
M  V30 21 C 2.541 -2.0877 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 O -0.028 -1.7787 0.0 0
M  V30 25 C 1.232 -3.0388 0.0 0
M  V30 26 C 2.232 -3.0388 0.0 0
M  V30 27 C 0.732 -3.9048 0.0 0
M  V30 28 C 2.732 -3.9048 0.0 0
M  V30 29 C 1.232 -4.7708 0.0 0
M  V30 30 C 2.232 -4.7708 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 9 11 CFG=1
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=1
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18 CFG=1
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 7 8
M  V30 31 1 10 12
M  V30 32 1 13 14
M  V30 33 1 25 26
M  V30 34 2 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 10 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Molecule Name>
100001656

>  <Molweight>
405.496

>  <cLogP>
1.9782

>  <cLogS>
-2.844

>  <H-Acceptors>
6

>  <H-Donors>
0

>  <Druglikeness>
4.5368

>  <Mutagenic>
none

>  <Tumorigenic>
none

>  <Reproductive Effective>
none

>  <Irritant>
none

>  <DrugScore>
0.8090727493914158

>  <Total Surface Area>
322

>  <Polar Surface Area>
60.93

>  <Rotatable Bonds>
3

>  <Aromatic Rings>
1

$$$$
