Mrv1572004031616372D          

 30 32  0  0  0  0            999 V2000
    1.0898    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    1.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391    0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    2.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    1.2145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -0.4936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -1.0769    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -2.5290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -2.2443    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  6  9  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  CHG  2  20  -1  30   1
M  END
> <DATABASE_ID>
DBSALT001120

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1=NOC([N-]S(=O)(=O)C2=C(SC=C2)C(=O)CC2=C(C)C=C3OCOC3=C2)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H14ClN2O6S2.Na/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;/h3-5,7H,6,8H2,1-2H3;/q-1;+1

> <INCHI_KEY>
MDTNUYUCUYPIHE-UHFFFAOYSA-N

> <FORMULA>
C18H14ClN2NaO6S2

> <MOLECULAR_WEIGHT>
476.88

> <EXACT_MASS>
475.9879505

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
42.55095671607597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 1-(3-{[(4-chloro-3-methyl-1,2-oxazol-5-yl)azanidyl]sulfonyl}thiophen-2-yl)-2-(6-methyl-2H-1,3-benzodioxol-5-yl)ethan-1-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.091685922

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.108018266957457

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.888384501433268

> <JCHEM_PKA_STRONGEST_BASIC>
0.7451227872678904

> <JCHEM_POLAR_SURFACE_AREA>
104.93

> <JCHEM_REFRACTIVITY>
105.00449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 1-{3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)azanidylsulfonyl]thiophen-2-yl}-2-(6-methyl-2H-1,3-benzodioxol-5-yl)ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001120

> <NAME>
Sitaxentan sodium

> <DRUG_DRUGBANK_ID>
DB06268

> <DRUG_NAME>
Sitaxentan

> <CAS_NUMBER>
210421-74-2

> <UNII>
6V9JH46E20

$$$$