11674979
  -OEChem-01022012183D

 41 44  0     0  0  0  0  0  0999 V2000
   -1.2696    4.3689   -1.3758 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    2.7388    1.9356 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    0.1333   -2.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -2.0924    1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661   -3.1412   -0.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -2.2814    0.9295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -1.0490   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -1.3909   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    0.0821    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   -2.1611    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999   -2.6839   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    1.2714    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -0.5927   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    0.0117    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -0.5703   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -1.1634    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.4349    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946    2.2666   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.3506   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    0.2286   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    3.4171   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    2.5856    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -1.3307    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    3.5766    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    0.2486   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -0.5310   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -2.0253    2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -3.3212   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -4.0603   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    0.8523    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477   -1.2357    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    0.6735    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    2.1587   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -1.9805    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.8446   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    4.4720    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    0.8721   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803   -0.4677    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -2.6930    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -2.3944    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786   -1.0191    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4 23  1  0  0  0  0
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  7  8  1  0  0  0  0
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 27 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07840

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(=C1)C(=O)C1=CNC2=NC=CC(=C12)C1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11H,1H3,(H,24,25)

> <INCHI_KEY>
MCTZMJQJFCGZBX-UHFFFAOYSA-N

> <FORMULA>
C21H14F2N2O2

> <MOLECULAR_WEIGHT>
364.352

> <EXACT_MASS>
364.102334025

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.2860539960424544e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83841547555514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3,5-difluorophenyl)-3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine

> <JCHEM_LOGP>
4.456108443333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.285266033939665

> <JCHEM_PKA_STRONGEST_BASIC>
2.681672074843975

> <JCHEM_POLAR_SURFACE_AREA>
54.980000000000004

> <JCHEM_REFRACTIVITY>
97.54790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-(dipotassiooxyphosphoryl)butane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

$$$$