86677874
  -OEChem-05201910313D

 52 55  0     1  0  0  0  0  0999 V2000
    1.2083    4.1968    0.6884 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    2.1731    1.1485 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -1.4180   -1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301   -0.9567    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -1.1145    1.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    0.2815   -0.8568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    1.3755   -0.9254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -1.8729    0.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -2.2093    1.7014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0074   -0.5716    1.9608 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.5282    0.3877 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7080   -0.7020    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525   -0.0877   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    0.3744    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    0.2234   -1.6773 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1174   -0.1149   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    0.7289   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -0.7778    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    1.7073    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    2.0617   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    0.8527   -3.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    2.5510    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -0.6819   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020   -0.1822    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    1.0870   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -1.7089   -2.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -0.9932    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108    2.0718    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -3.1970   -2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -2.5684    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -1.5393    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.2169    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -1.4738    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.9908   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -0.4199   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -0.8554   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -1.5562    2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    2.7279   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    1.9322   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    0.4026   -3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    0.6955   -3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -1.1642   -3.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -1.4044   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813    2.3774    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    2.9754   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736    1.6502   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -3.7601   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -3.4560   -3.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   -3.5199   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416   -3.5476    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4060    0.3296    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818   -1.1899    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
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  4 18  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB14867

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C(C=C(Cl)C(F)=C1[C@@H]1CNC(=O)C1)[C@H](C)N1N=C(C)C2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClFN6O2/c1-4-30-18-12(6-13(21)17(22)16(18)11-5-14(29)24-7-11)10(3)28-20-15(9(2)27-28)19(23)25-8-26-20/h6,8,10-11H,4-5,7H2,1-3H3,(H,24,29)(H2,23,25,26)/t10-,11-/m0/s1

> <INCHI_KEY>
ZQPDJCIXJHUERQ-QWRGUYRKSA-N

> <FORMULA>
C20H22ClFN6O2

> <MOLECULAR_WEIGHT>
432.88

> <EXACT_MASS>
432.1476798

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86907445663818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-{3-[(1S)-1-{4-amino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethyl]-5-chloro-2-ethoxy-6-fluorophenyl}pyrrolidin-2-one

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.793690322333334

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.372120766053191

> <JCHEM_PKA_STRONGEST_BASIC>
3.5554617870502825

> <JCHEM_POLAR_SURFACE_AREA>
107.94999999999999

> <JCHEM_REFRACTIVITY>
123.54230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$