100002184
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.7119 -6.5565 0.0 0
M  V30 2 C -0.1241 -5.7475 0.0 0
M  V30 3 O 0.8703 -5.852 0.0 0
M  V30 4 C -0.5309 -4.8339 0.0 0
M  V30 5 C 1.4581 -5.043 0.0 0
M  V30 6 C 0.0568 -4.0249 0.0 0
M  V30 7 C 1.0513 -4.1294 0.0 0
M  V30 8 C 2.4526 -5.1475 0.0 0
M  V30 9 C 1.6391 -3.3204 0.0 0
M  V30 10 C 3.0404 -4.3385 0.0 0
M  V30 11 C 2.6336 -3.4249 0.0 0
M  V30 12 N 3.2214 -2.6159 0.0 0
M  V30 13 C 2.8147 -1.7024 0.0 0
M  V30 14 C 3.3147 -0.8364 0.0 0
M  V30 15 C 1.8365 -1.4945 0.0 0
M  V30 16 C 2.6455 -0.0932 0.0 0
M  V30 17 N 1.732 -0.5 0.0 0
M  V30 18 O 2.8535 0.8848 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 O 0.866 1.0 0.0 0
M  V30 21 C 0.0 -0.5 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 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 6 7
M  V30 22 1 10 11
M  V30 23 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Molecule Name>
100002184

>  <Molweight>
284.270

>  <cLogP>
0.8709

>  <cLogS>
-2.713

>  <H-Acceptors>
6

>  <H-Donors>
1

>  <Druglikeness>
0.049387

>  <Mutagenic>
none

>  <Tumorigenic>
none

>  <Reproductive Effective>
none

>  <Irritant>
none

>  <DrugScore>
0.6905992349159326

>  <Total Surface Area>
243

>  <Polar Surface Area>
75.71

>  <Rotatable Bonds>
2

>  <Aromatic Rings>
1