86291103
  -OEChem-05201911093D

 49 53  0     1  0  0  0  0  0999 V2000
    1.9758    5.1365    0.9693 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -1.6710    0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397    0.5184   -1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -0.6779    0.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    0.9062    0.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -2.3000   -0.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -1.6079   -1.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    0.5142    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    0.1127    1.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9146   -0.3358    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -0.0607    2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    0.4523   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.1369   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -1.5508   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -2.2464    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    0.7391    3.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    1.8501   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -0.2801    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -1.0775   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -2.1903   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -3.5901    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    2.8438    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    2.1947   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -0.6685   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -3.5339   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -4.2330    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    4.1822    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    3.5330   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    4.5268   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458   -2.5748   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733    1.2258    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    1.1702    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -1.1180    2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    0.2702    2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -1.6061    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    0.3862    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    0.6405    4.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    1.8031    3.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -1.6626   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -4.1415    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.5928    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    1.4317   -2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -4.0364   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -5.2788    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -2.8954   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    3.8014   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    5.5688   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -3.4925   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658    2.1842    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
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 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15295

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@H](NC1=C2N=CNC2=NC=N1)C1=C(C(=O)C2=CC=CC=C2O1)C1=CC=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1

> <INCHI_KEY>
HDXDQPRPFRKGKZ-INIZCTEOSA-N

> <FORMULA>
C23H18FN5O2

> <MOLECULAR_WEIGHT>
415.428

> <EXACT_MASS>
415.144453003

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.58565235076426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-fluorophenyl)-2-[(1S)-1-[(9H-purin-6-yl)amino]propyl]-4H-chromen-4-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.8637988740000004

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.374391628360387

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.861764335199878

> <JCHEM_PKA_STRONGEST_BASIC>
3.9805005774042383

> <JCHEM_POLAR_SURFACE_AREA>
92.79

> <JCHEM_REFRACTIVITY>
116.09360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-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

$$$$