35802
  -OEChem-01152018353D

 35 37  0     0  0  0  0  0  0999 V2000
   -5.9364    2.9667   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -2.6588    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    1.8392    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -0.4163   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    0.8585   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -0.9994   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.1236   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.1729   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.3218   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -1.4591    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.1985   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -2.5798    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -2.6298    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    0.3144   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.5507    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -0.3423    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    0.1898   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.1906    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    1.3185   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388    1.3194    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489    1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    0.7276    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6144    1.5980    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    0.7329   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    1.8452   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -3.4950    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -3.6091    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    2.1252    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   -0.2469   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -0.2453    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    1.7578   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    1.7593    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    1.0472    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    2.5653    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9045    1.0493   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08974

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)

> <INCHI_KEY>
CPEUVMUXAHMANV-UHFFFAOYSA-N

> <FORMULA>
C16H12FN3O3

> <MOLECULAR_WEIGHT>
313.2832

> <EXACT_MASS>
313.08626947

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996446378015903

> <JCHEM_AVERAGE_POLARIZABILITY>
31.162395750582846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.402810481

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.923358957880428

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.169942665252304

> <JCHEM_PKA_STRONGEST_BASIC>
3.422017472992864

> <JCHEM_POLAR_SURFACE_AREA>
84.08

> <JCHEM_REFRACTIVITY>
81.72030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flubendazole

> <JCHEM_VEBER_RULE>
0

$$$$