11715767
  -OEChem-10112213503D

 27 29  0     0  0  0  0  0  0999 V2000
   -3.1760    2.2802   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1624    0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    0.1450   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.0564   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.8785    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -1.8397    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    0.4657   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -1.3030   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -0.0068    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    1.0215   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    1.0655   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.0146   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    1.1593    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -1.1093   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    1.1294    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -1.0378   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -2.8423    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -1.9076    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.4883   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -1.7973    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -2.0739    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    2.0569   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    0.5103   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    2.0584    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -2.0239   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    1.9958    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -1.8860   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  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 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17043

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=NCCC2=C1C=C(N2)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)

> <INCHI_KEY>
DKXHSOUZPMHNIZ-UHFFFAOYSA-N

> <FORMULA>
C12H11N3O

> <MOLECULAR_WEIGHT>
213.24

> <EXACT_MASS>
213.090211986

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9187422632264296

> <JCHEM_AVERAGE_POLARIZABILITY>
22.607738331012474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(pyridin-4-yl)-1H,6H,7H-pyrrolo[3,2-c]pyridin-4-ol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.0277926383333336

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.962529709868452

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.981636196488376

> <JCHEM_PKA_STRONGEST_BASIC>
5.236041017594873

> <JCHEM_POLAR_SURFACE_AREA>
61.269999999999996

> <JCHEM_REFRACTIVITY>
61.46789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$