Mrv1652306131722002D          

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    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6263   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8813   -3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2403   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443   -1.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374   -1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8964   -1.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7033   -1.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2554   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0624   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6144   -0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3594    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5525    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  3 11  1  0  0  0  0
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 37 39  1  0  0  0  0
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 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06251

> <DATABASE_NAME>
drugbank

> <SMILES>
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)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H32N6O4/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)/b29-20-,39-38+

> <INCHI_KEY>
AYEAMZDTWLXZIJ-RKOUKRECSA-N

> <FORMULA>
C35H32N6O4

> <MOLECULAR_WEIGHT>
600.679

> <EXACT_MASS>
600.248503534

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
65.08887764835552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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]benzoic acid

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
5.141970749574548

> <ALOGPS_LOGS>
-5.16

> <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>
133.27

> <JCHEM_REFRACTIVITY>
184.21429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06251

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dersalazine

> <SYNONYMS>
Dersalazine

> <SALTS>
Dersalazine Sodium

$$$$