Mrv1902 03061922112D          

 21 22  0  0  0  0            999 V2000
   -0.2073   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787   -0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    0.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -0.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    1.0707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  1  0  0  0  0
  2  3  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
 19 20  2  0  0  0  0
  9  3  1  0  0  0  0
 19 21  1  0  0  0  0
  1  4  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3  5  2  0  0  0  0
 11 12  2  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
 10 15  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14753

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C(\C=C\C2=C(O)C=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/b4-1+

> <INCHI_KEY>
TUESWZZJYCLFNL-DAFODLJHSA-N

> <FORMULA>
C16H16N4O

> <MOLECULAR_WEIGHT>
280.331

> <EXACT_MASS>
280.132411151

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.994347312739045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzene-1-carboximidamide

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.243840055523608

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21761460388819

> <JCHEM_PKA_STRONGEST_BASIC>
12.136800456905494

> <JCHEM_POLAR_SURFACE_AREA>
119.96999999999998

> <JCHEM_REFRACTIVITY>
106.83869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxystilbamidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14753

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydroxystilbamidine

> <SYNONYMS>
2-Hydroxy-4,4'-diguanylstilbene; 2-Hydroxy-4,4'-stilbenedicarboxamidine; Hidroxiestilbamidina; Hydroxystilbamidine; Hydroxystilbamidinum; Idrossistilbamidina; Oxistilbamidinum

> <SALTS>
Hydroxystilbamidine isethionate

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