135173
  -OEChem-08061913253D

 28 29  0     0  0  0  0  0  0999 V2000
    3.8071   -2.2313   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    1.3338   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    0.0076    0.5573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.0694   -0.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    2.4548    0.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    0.2146   -0.3561 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    0.0539    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.2474    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -1.1273    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -1.0793    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.1652   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -0.1158   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    1.0669   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.3444   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966    1.0211   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.3901    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346   -0.2073    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -2.0857    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    2.0291   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -2.2716   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708    1.9419    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943   -2.3466    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2055   -0.2430    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    3.3166    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    2.4286   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626   -0.4529    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    1.1394   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -2.0333   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02707

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C(O)C=C(N=NC2=CC=CC=C2)C(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N5O/c12-10-8(6-9(17)11(13)14-10)16-15-7-4-2-1-3-5-7/h1-6,17H,(H4,12,13,14)

> <INCHI_KEY>
BVBZFKYOQZLANE-UHFFFAOYSA-N

> <FORMULA>
C11H11N5O

> <MOLECULAR_WEIGHT>
229.243

> <EXACT_MASS>
229.096359994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.531087148387194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-imino-5-(2-phenyldiazen-1-yl)-1,6-dihydropyridin-3-ol

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.0733088133849822

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.171768294146876

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.110507448364173

> <JCHEM_PKA_STRONGEST_BASIC>
9.608938885748074

> <JCHEM_POLAR_SURFACE_AREA>
106.85000000000001

> <JCHEM_REFRACTIVITY>
87.6369

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-imino-5-(2-phenyldiazen-1-yl)-1H-pyridin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$