155286052
  -OEChem-09082317243D

 48 53  0     1  0  0  0  0  0999 V2000
   -4.0302   -2.6228    0.5224 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    2.8222    0.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    0.9719   -1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -1.7947   -1.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -1.9460   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -2.4388    0.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -3.5499    0.7233 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    1.6899    1.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    1.9318   -1.1100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4244    0.8627   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    3.1527   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    1.9817   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059   -0.5213   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289    1.4535    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -1.2133   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   -1.1753   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    0.1062   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -1.2838    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    0.7139    1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -0.6726    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -0.1326   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    0.6169   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -1.4806    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    0.4697   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -3.2454    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    1.1275    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    0.3835   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    1.2574    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    0.9497   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597    1.5859    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    1.8286   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    4.0331   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    3.4291   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.8785    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    2.9425   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -2.0191   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -0.5562   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -2.7820   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883    1.1912    2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -1.2883    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    1.6420   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -3.9134    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -0.1214   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    0.2723    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521    1.8179    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    1.7986    3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    0.8945   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190    2.0437    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
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  4 38  1  0  0  0  0
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 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18070

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=CC=C1C1=CC2=C(NCC3=C4[C@@H](COC4=CC=C3F)CO2)N2C=NN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H18FN5O2/c1-12-14(3-2-6-24-12)15-7-19-22(28-11-26-27-21(15)28)25-8-16-17(23)4-5-18-20(16)13(9-29-18)10-30-19/h2-7,11,13,25H,8-10H2,1H3/t13-/m0/s1

> <INCHI_KEY>
JQBUTSBIFNKJMW-ZDUSSCGKSA-N

> <FORMULA>
C22H18FN5O2

> <MOLECULAR_WEIGHT>
403.417

> <EXACT_MASS>
403.144453003

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.986419111799701

> <JCHEM_AVERAGE_POLARIZABILITY>
40.79734887069502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15S)-21-fluoro-10-(2-methylpyridin-3-yl)-13,17-dioxa-3,5,7,8-tetraazapentacyclo[13.6.1.0^{4,12}.0^{5,9}.0^{18,22}]docosa-1(22),4(12),6,8,10,18,20-heptaene

> <JCHEM_LOGP>
1.002239037999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.3212110540703925

> <JCHEM_POLAR_SURFACE_AREA>
73.57000000000001

> <JCHEM_REFRACTIVITY>
112.2757

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(15S)-21-fluoro-10-(2-methylpyridin-3-yl)-13,17-dioxa-3,5,7,8-tetraazapentacyclo[13.6.1.0^{4,12}.0^{5,9}.0^{18,22}]docosa-1(22),4(12),6,8,10,18,20-heptaene

> <JCHEM_VEBER_RULE>
0

$$$$