Mrv1652301121721402D          

 46 50  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -1.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200   -4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -5.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298   -5.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -6.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327   -7.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -7.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947   -8.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8467   -7.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -6.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6537   -7.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2057   -7.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086   -8.4015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.5496   -8.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1635   -9.1861    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 39 45  1  0  0  0  0
M  CHG  2  44  -1  46   1
M  END
> <DATABASE_ID>
DBSALT002003

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1=NC2=CN=CC=C2N1CC1CCN(CC1)C(=O)\C=C(\C1=CC=CC=C1)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H32N6O4.Na/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45;/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45);/q;+1/p-1/b29-20-,39-38+;

> <INCHI_KEY>
YLEYSRAGECECMB-UUHDFEAYSA-M

> <FORMULA>
C35H31N6NaO4

> <MOLECULAR_WEIGHT>
622.661

> <EXACT_MASS>
622.23044778

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.62626860692875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-hydroxy-5-[(E)-2-{4-[(1Z)-3-[4-({2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}methyl)piperidin-1-yl]-3-oxo-1-phenylprop-1-en-1-yl]phenyl}diazen-1-yl]benzoate

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
5.141970749574548

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.281144819367203

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.227650684557815

> <JCHEM_PKA_STRONGEST_BASIC>
5.555944034731646

> <JCHEM_POLAR_SURFACE_AREA>
136.1

> <JCHEM_REFRACTIVITY>
195.0514

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-hydroxy-5-[(E)-2-{4-[(1Z)-3-[4-({2-methylimidazo[4,5-c]pyridin-1-yl}methyl)piperidin-1-yl]-3-oxo-1-phenylprop-1-en-1-yl]phenyl}diazen-1-yl]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002003

> <NAME>
Dersalazine Sodium

> <DRUG_DRUGBANK_ID>
DB06251

> <DRUG_NAME>
Dersalazine

> <CAS_NUMBER>
367249-56-7

> <UNII>
BAB844203H

$$$$