57384863
  -OEChem-05201910573D

 50 54  0     0  0  0  0  0  0999 V2000
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   -1.1956   -5.3200   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    1.8715    0.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -2.5943   -0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -0.2024    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    1.4237    0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.9758   -0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    2.0047   -0.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -0.0798    0.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0097    1.3227   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    1.6644    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    1.0758    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    3.3150    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    1.0681    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    3.7958   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.2204    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515    1.0434    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    1.4356   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -1.2635   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -3.0664   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -3.6156    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -4.3376   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -4.8569    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    0.3307    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.5896   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    1.7313   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -0.2892    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205    1.0701   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    3.7308   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    3.5805    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    4.8598   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    3.6761   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005    1.9499   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.3694   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9466    1.5004    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    1.8272   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    1.2190    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0736   -0.0379    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -3.2431    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -3.8729   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -3.2756   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -2.3181   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -4.7571   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -4.1344    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1545   -5.6607    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    2.4916   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -1.2170    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    2.1728   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422    0.6504    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15186

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)OCCN2C1=NC1=C(N=C(N=C21)C1=CN=C(N)N=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)

> <INCHI_KEY>
LGWACEZVCMBSKW-UHFFFAOYSA-N

> <FORMULA>
C18H22N8O2

> <MOLECULAR_WEIGHT>
382.428

> <EXACT_MASS>
382.18657198

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.85843961913836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[6,6-dimethyl-4-(morpholin-4-yl)-6H,8H,9H-[1,4]oxazino[3,4-h]purin-2-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.321285376666665

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.834804416912823

> <JCHEM_PKA_STRONGEST_BASIC>
3.979547506019327

> <JCHEM_POLAR_SURFACE_AREA>
117.1

> <JCHEM_REFRACTIVITY>
115.15279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e-01 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

$$$$