53276
  -OEChem-10051720503D

 39 40  0     0  0  0  0  0  0999 V2000
    7.9692   -0.0927   -0.0896 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532    0.0999   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    1.7582    0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -0.4436    0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -1.6784    0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.5103   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -2.8994   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.8028    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.5655    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.4768    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.4939    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    0.7383    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -1.6549   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    0.4081    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    0.5007   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.7216    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    0.1860    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    0.2787   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    0.1214   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7663    0.5677   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0840    1.0943   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325    0.4070   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    1.3709    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    1.4360   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -1.3303    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.7062    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.6883    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    0.4543    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    0.6192   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    0.0628    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.2275   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -1.4261   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -3.7245   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -2.9788    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9978    1.7031    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9770    1.7360   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2448    1.1391   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5263   -0.2208   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5469   -0.2530    0.8178 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
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06623

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)

> <INCHI_KEY>
JUUFBMODXQKSTD-UHFFFAOYSA-N

> <FORMULA>
C15H17FN4O2

> <MOLECULAR_WEIGHT>
304.3195

> <EXACT_MASS>
304.133554013

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9694771467613529

> <JCHEM_AVERAGE_POLARIZABILITY>
31.366693689044997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-(2-amino-6-{[(4-fluorophenyl)methyl]amino}pyridin-3-yl)carbamate

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.669325134

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896985725687193

> <JCHEM_PKA_STRONGEST_BASIC>
7.502075337266869

> <JCHEM_POLAR_SURFACE_AREA>
89.27

> <JCHEM_REFRACTIVITY>
85.4865

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$