216235
  Mrv0541 02241213002D          

 29 32  0  0  0  0            999 V2000
    3.4449   -2.3243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    0.1898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    2.1528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349   -0.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    1.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -0.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2398    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2398   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06268

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O6S2/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/h3-5,7,21H,6,8H2,1-2H3

> <INCHI_KEY>
PHWXUGHIIBDVKD-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN2O6S2

> <MOLECULAR_WEIGHT>
454.905

> <EXACT_MASS>
454.006005309

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5638940237632364

> <JCHEM_AVERAGE_POLARIZABILITY>
43.11652205296744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.091685922

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.79702315220022

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.888396783539142

> <JCHEM_PKA_STRONGEST_BASIC>
0.7451227872767747

> <JCHEM_POLAR_SURFACE_AREA>
107.73

> <JCHEM_REFRACTIVITY>
105.80450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06268

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Sitaxentan

> <SYNONYMS>
Sitaxentan; Sitaxsentan

> <PRODUCTS>
Thelin

> <SALTS>
Sitaxentan sodium

$$$$