Mrv0541 02231218172D          

 43 47  0  0  0  0            999 V2000
    5.9370    2.0792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    1.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    2.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -3.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -3.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -4.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -4.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  5 27  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 43  1  0  0  0  0
  7 38  1  0  0  0  0
  8 25  1  0  0  0  0
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  9 23  1  0  0  0  0
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 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06558

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)

> <INCHI_KEY>
TUYWTLTWNJOZNY-UHFFFAOYSA-N

> <FORMULA>
C27H27N9O6S

> <MOLECULAR_WEIGHT>
605.625

> <EXACT_MASS>
605.180500331

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9652818945397863

> <JCHEM_AVERAGE_POLARIZABILITY>
61.253177728126765

> <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-(2H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-(propan-2-yl)pyridine-2-sulfonamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
4.338025844333335

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.617516420683351

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9955609317927845

> <JCHEM_PKA_STRONGEST_BASIC>
3.103605135200198

> <JCHEM_POLAR_SURFACE_AREA>
200.11

> <JCHEM_REFRACTIVITY>
178.23279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06558

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tezosentan

> <SYNONYMS>
Tezosentan

$$$$