Mrv0541 09051315322D          

 40 43  0  0  0  0            999 V2000
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    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
    1.6500    1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  5 29  1  0  0  0  0
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 30 32  2  0  0  0  0
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 15 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00133

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N5O7S/c1-27(2,17-34)18-9-11-19(12-10-18)40(35,36)32-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)

> <INCHI_KEY>
FAJQMBCLPZWTQJ-UHFFFAOYSA-N

> <FORMULA>
C27H29N5O7S

> <MOLECULAR_WEIGHT>
567.613

> <EXACT_MASS>
567.178768997

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9433639391657163

> <JCHEM_AVERAGE_POLARIZABILITY>
58.623264374248755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.681108649000001

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.747567647001594

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.778415141999208

> <JCHEM_PKA_STRONGEST_BASIC>
0.56933762893456

> <JCHEM_POLAR_SURFACE_AREA>
165.88000000000002

> <JCHEM_REFRACTIVITY>
168.43189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00133

> <NAME>
Bosentan metabolite Ro 48-5033

> <UNII>
VZ7YNJ87XH

$$$$