71616860
  -OEChem-05201911173D

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    2.5813    1.7859    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0445   -1.6863   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6339   -2.2747    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6652   -1.2713   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4822    1.2186    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    3.0689   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.3025   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    0.7745   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    0.8055    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.5087   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -0.8927    0.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8014   -1.0142   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156   -0.9239   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.0852    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    0.2101    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402   -1.4151   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0475   -0.3302    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    2.6713   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    0.5300    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -2.8642   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790   -2.3015   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3961   -2.0966   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0368   -0.7807    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3962   -1.4628    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -1.7555   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -1.1590    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    0.7338   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    0.9119    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    0.2442   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    0.3268    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15346

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1N=C(OC[C@@H]2COCCO2)C=C2N1CCC1=CC(=CC=C21)C#CC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1

> <INCHI_KEY>
IRBAWVGZNJIROV-SFHVURJKSA-N

> <FORMULA>
C22H22N2O4

> <MOLECULAR_WEIGHT>
378.428

> <EXACT_MASS>
378.157957196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19089151552457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(2-cyclopropylethynyl)-2-{[(2S)-1,4-dioxan-2-yl]methoxy}-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.2359246576666663

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2537034148697173

> <JCHEM_POLAR_SURFACE_AREA>
60.36000000000001

> <JCHEM_REFRACTIVITY>
102.7403

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-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

$$$$