5288238
  -OEChem-10051719503D

 35 38  0     0  0  0  0  0  0999 V2000
   -4.0388    3.5694   -0.0013 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -2.7302   -0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -1.3976    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.0777    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -3.6422   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    0.4233    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -0.9539    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.8260    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -0.3271   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    1.2355    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -1.8715    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -0.2567   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    1.6278   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    1.6309    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -2.3085   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.3123    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.0211   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    2.1200   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    2.4164   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    2.4194    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    2.8121   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -3.1879   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -3.1916    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -1.1438   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    1.3279   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    1.3334    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -1.9833   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.9900    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    1.1555   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    3.1235   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -2.8939   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074    2.7222   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    2.7276    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -3.5617   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -3.5684    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 20  2  0  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 23  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02195

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ON1C2=CC=CN=C2C(=C1C1=CC=NC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12FN3O/c19-14-5-3-12(4-6-14)16-17-15(2-1-9-21-17)22(23)18(16)13-7-10-20-11-8-13/h1-11,23H

> <INCHI_KEY>
ZSMYZLKEZDYVPI-UHFFFAOYSA-N

> <FORMULA>
C18H12FN3O

> <MOLECULAR_WEIGHT>
305.3058

> <EXACT_MASS>
305.096440226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004294718679285345

> <JCHEM_AVERAGE_POLARIZABILITY>
30.743942919056146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-fluorophenyl)-2-(pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-1-ol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.7073620199999997

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.769295779777304

> <JCHEM_PKA_STRONGEST_BASIC>
4.6519827576081525

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
86.0003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$