121892
  -OEChem-10051720453D

 40 41  0     0  0  0  0  0  0999 V2000
    7.9744    0.1726    0.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -0.0822    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.7457   -0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    0.3610   -0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    0.5210    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118    2.9412    0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -0.8700   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    0.4072   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185   -0.5940   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    0.5001   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    1.6382   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    1.6843    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -0.7762   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -0.7302   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.4221   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -0.5072    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -0.1635   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.2484    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -0.0766    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841   -0.5541    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1035   -1.0734    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4498   -0.3817    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.4449   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -1.5049    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.2451   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    2.5646   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -1.7559   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -1.6905   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.4851   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.6369    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438    1.4339    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551   -0.0289   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595   -0.1800    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5608    0.2761   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04953

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)

> <INCHI_KEY>
PCOBBVZJEWWZFR-UHFFFAOYSA-N

> <FORMULA>
C16H18FN3O2

> <MOLECULAR_WEIGHT>
303.3314

> <EXACT_MASS>
303.13830504

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000989072630820862

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96540425336969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-(2-amino-4-{[(4-fluorophenyl)methyl]amino}phenyl)carbamate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.698082501

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.604796000020645

> <JCHEM_PKA_STRONGEST_BASIC>
3.989724701450345

> <JCHEM_POLAR_SURFACE_AREA>
76.38

> <JCHEM_REFRACTIVITY>
87.0164

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$