559
  Mrv0541 02231214462D          

 39 42  0  0  0  0            999 V2000
    5.9370    1.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    2.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824    3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2075    2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 39  1  0  0  0  0
  7 33  1  0  0  0  0
  8 23  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 28  2  0  0  0  0
 11 36  1  0  0  0  0
 12 28  1  0  0  0  0
 12 37  2  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
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00559

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)

> <INCHI_KEY>
GJPICJJJRGTNOD-UHFFFAOYSA-N

> <FORMULA>
C27H29N5O6S

> <MOLECULAR_WEIGHT>
551.614

> <EXACT_MASS>
551.183854375

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9411651044541329

> <JCHEM_AVERAGE_POLARIZABILITY>
57.88532164239888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.941747168000001

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.098839159321948

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.795970397339815

> <JCHEM_PKA_STRONGEST_BASIC>
0.5693737538209958

> <JCHEM_POLAR_SURFACE_AREA>
145.65000000000003

> <JCHEM_REFRACTIVITY>
166.65719999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00559

> <SECONDARY_ACCESSION_NUMBERS>
APRD00829

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bosentan

> <SYNONYMS>
4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide; bosentán; Bosentan; bosentan anhydrous; bosentanum; p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide

> <PRODUCTS>
Accel-bosentan; Act Bosentan; Alembic-bosentan; Apo-bosentan; Auro-bosentan; Bio-bosentan; Bosentan; Bosentan Tablets; Mar-bosentan; Mylan-bosentan; Nat-bosentan; PMS-bosentan; Sandoz Bosentan; Stayveer; Taro-bosentan; Teva-bosentan; Tracleer

> <SALTS>
Bosentan monohydrate

$$$$