15897928
  -OEChem-10051720523D

 30 32  0     0  0  0  0  0  0999 V2000
    5.8927    0.5938    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    1.0042    0.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   -1.1246   -0.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.0578   -0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407    0.5604    0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    0.2967    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.3961   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -1.0242   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.6546    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    0.1111    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -0.1405   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -1.6925   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    2.4369    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    1.0753   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -1.1096    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    1.3220   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.8629    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535    0.3531    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    1.6857    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -2.5425   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    2.8938    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    2.8442   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    2.6349    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.8474   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -2.0583    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    2.2706   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -1.6187    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840    1.5388    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259   -0.0788    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    1.4819   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06898

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(N)=NC2=C1C=C(C=N2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)

> <INCHI_KEY>
UGJXOCBVCWTJFP-UHFFFAOYSA-N

> <FORMULA>
C13H12N4O

> <MOLECULAR_WEIGHT>
240.2606

> <EXACT_MASS>
240.101111026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.011944632310102328

> <JCHEM_AVERAGE_POLARIZABILITY>
25.711204768184245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl}phenol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.7894962833333325

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.761421956408256

> <JCHEM_PKA_STRONGEST_BASIC>
5.141877343110268

> <JCHEM_POLAR_SURFACE_AREA>
76.96000000000001

> <JCHEM_REFRACTIVITY>
70.57190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$