Mrv1652301121721412D          

 43 45  0  0  0  0            999 V2000
    1.1506    4.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    4.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    3.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    4.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    1.9370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    2.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    1.5245    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.2150    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -0.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    0.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -1.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -3.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -3.4979    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.7709   -4.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -4.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -3.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -3.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    1.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9325    0.0000 Na  0  3  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  CHG  4  11  -1  25  -1  42   1  43   1
M  END
> <DATABASE_ID>
DBSALT002036

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].COC1=CC=CC=C1OC1=C([N-]S(=O)(=O)C2=CC=C(C)C=N2)N=C(N=C1OCCO)C1=CC=NC(=C1)C1=NN=N[N-]1

> <INCHI_IDENTIFIER>
InChI=1S/C25H21N9O6S.2Na/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;;/q-2;2*+1

> <INCHI_KEY>
PZNSONUYVNYXJZ-UHFFFAOYSA-N

> <FORMULA>
C25H21N9Na2O6S

> <MOLECULAR_WEIGHT>
621.54

> <EXACT_MASS>
621.11308917

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
54.99668339753724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 5-{4-[4-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-6-{[(5-methylpyridin-2-yl)sulfonyl]azanidyl}pyrimidin-2-yl]pyridin-2-yl}-1H-1,2,3,4-tetrazol-1-ide

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.8316685823104333

> <ALOGPS_LOGS>
-3.81

> <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>
194.40999999999997

> <JCHEM_REFRACTIVITY>
168.89389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 5-{4-[4-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-6-[(5-methylpyridin-2-ylsulfonyl)azanidyl]pyrimidin-2-yl]pyridin-2-yl}-1H-1,2,3,4-tetrazol-1-ide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002036

> <NAME>
Clazosentan Sodium

> <DRUG_DRUGBANK_ID>
DB06677

> <DRUG_NAME>
Clazosentan

> <CAS_NUMBER>
503271-02-1

> <UNII>
0L77PK62L1

$$$$