Mrv0541 09051315352D          

 38 41  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
    8.0803    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
    8.0803    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
    8.0803   -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
    8.0803   -2.2919    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
  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>
DBMET00134

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC1=C(OC2=CC=CC=C2O)C(OCCO)=NC(=N1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)

> <INCHI_KEY>
STTLKJGYAWXIPP-UHFFFAOYSA-N

> <FORMULA>
C26H27N5O6S

> <MOLECULAR_WEIGHT>
537.587

> <EXACT_MASS>
537.168204311

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9818407082960581

> <JCHEM_AVERAGE_POLARIZABILITY>
56.04444575851879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.858380743333334

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.375365452359562

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.794846487761741

> <JCHEM_PKA_STRONGEST_BASIC>
0.5694247431238729

> <JCHEM_POLAR_SURFACE_AREA>
156.64999999999998

> <JCHEM_REFRACTIVITY>
162.17489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00134

> <NAME>
Bosentan metabolite Ro 47-8634

> <UNII>
N373R7N42R

$$$$