Mrv1652310211603572D          

 42 45  0  0  1  0            999 V2000
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   -8.0431    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6306    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0431    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8681    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2806    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1056    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5181    6.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5181    4.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4911    4.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236    5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374    3.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374    2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    0.5616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    0.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    1.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    4.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    4.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0216    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    4.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0216    3.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    3.0366    0.0000 O   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
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13000

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C2N=C(NC2=C1)C1=CC(CC(=O)N[C@@H](CC(O)=O)C(O)=O)=CC(=C1O)C1=CC(=CC=C1O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N6O9S/c27-24(28)12-1-3-17-18(8-12)32-25(31-17)16-6-11(7-21(34)30-19(26(38)39)10-22(35)36)5-15(23(16)37)14-9-13(42(29,40)41)2-4-20(14)33/h1-6,8-9,19,33,37H,7,10H2,(H3,27,28)(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,29,40,41)/t19-/m0/s1

> <INCHI_KEY>
WDJHHCAKBRKCLW-IBGZPJMESA-N

> <FORMULA>
C26H24N6O9S

> <MOLECULAR_WEIGHT>
596.57

> <EXACT_MASS>
596.132547551

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
58.122385298368165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{2-[5-(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2',6-dihydroxy-5'-sulfamoyl-[1,1'-biphenyl]-3-yl]acetamido}butanedioic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-1.6364697636697265

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.3342215162979

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9615673909675184

> <JCHEM_PKA_STRONGEST_BASIC>
11.66280449778011

> <JCHEM_POLAR_SURFACE_AREA>
282.87

> <JCHEM_REFRACTIVITY>
167.6389000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[5-(5-carbamimidoyl-3H-1,3-benzodiazol-2-yl)-2',6-dihydroxy-5'-sulfamoyl-[1,1'-biphenyl]-3-yl]acetamido}butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13000

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PCI-27483

$$$$