Mrv1652306131722022D          

 41 45  0  0  0  0            999 V2000
   -6.1025    6.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150    5.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    4.9566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400    5.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    3.5277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1650    2.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    3.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -2.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -2.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8959    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06677

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C)C=N2)N=C(N=C1OCCO)C1=CC=NC(=C1)C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)

> <INCHI_KEY>
LFWCJABOXHSRGC-UHFFFAOYSA-N

> <FORMULA>
C25H23N9O6S

> <MOLECULAR_WEIGHT>
577.58

> <EXACT_MASS>
577.149200671

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
56.119737092260415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.8316685823104333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.215217066259457

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5315417212703126

> <JCHEM_PKA_STRONGEST_BASIC>
2.11113355105823

> <JCHEM_POLAR_SURFACE_AREA>
200.10999999999996

> <JCHEM_REFRACTIVITY>
169.08319999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clazosentan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06677

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Clazosentan

> <SYNONYMS>
Clazosentan

> <INTERNATIONAL_BRANDS>
Pivlaz

> <SALTS>
Clazosentan Sodium

$$$$