5284571
  -OEChem-03061917113D

 37 38  0     0  0  0  0  0  0999 V2000
   -1.8720   -2.0917   -0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7236    1.2499    0.6205 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067    0.8363   -1.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865   -0.9874   -0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9781   -0.6076    0.7218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    0.2100   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -0.0198    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -0.9607   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.2660   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736    0.1538    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.3535    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -0.0566    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957   -0.9890   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    1.3251    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.7418   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.7468    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    0.0494    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    0.7764   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -0.7121    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0185    0.1244    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077    0.0853   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.5743   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    2.2727    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.3874    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -1.9147   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422    2.2407    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    1.3404   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -1.3472    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    1.3876   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -1.2902    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -1.9326   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7317    1.2092    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912    2.1398    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169    0.8475   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922    1.3942   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825   -0.8107    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -0.4568    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 21  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 20  2  0  0  0  0
  4 36  1  0  0  0  0
  5 21  2  0  0  0  0
  5 37  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14753

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TUESWZZJYCLFNL-DAFODLJHSA-N/SDF?record_type=3d

> <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

$$$$