24857397
  -OEChem-12152015033D

 45 49  0     0  0  0  0  0  0999 V2000
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    4.3145   -1.1244    1.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -0.2721   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.7367    0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -1.8499   -0.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -2.3970    1.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -2.5508    0.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    0.9768    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586   -0.1089    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9785    1.0629   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.7707   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.3151    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -0.4268    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.3407   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   -1.3345    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.1855   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -0.7217   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -1.4827    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   -0.9171   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   -2.1565   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289   -1.5252    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545   -0.0182    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    0.6247    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    0.7318   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    2.0177    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803    2.1248   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171    2.7678    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7338   -0.1652    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646   -1.0668   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874    0.8857   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672    1.7948   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    2.3417   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    2.4533    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -1.9377    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    0.7737   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4610   -1.9087    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   -1.8348   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0234    0.2421   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16344

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CC(CCN2N=NC3=CC4=C(OCN(C5CC5)C4=O)C=C3C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2

> <INCHI_KEY>
JHCFQXNWYDLBOG-UHFFFAOYSA-N

> <FORMULA>
C20H17FN4O3

> <MOLECULAR_WEIGHT>
380.379

> <EXACT_MASS>
380.128468586

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.307269759897842e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50988653555477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-cyclopropyl-6-[2-(3-fluorophenyl)ethyl]-11-oxa-4,5,6,13-tetraazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,4,8-tetraene-7,14-dione

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.7129582486666663

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.303811800688664

> <JCHEM_POLAR_SURFACE_AREA>
74.57

> <JCHEM_REFRACTIVITY>
103.04849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

$$$$