9976892
  -OEChem-05201910513D

 55 59  0     1  0  0  0  0  0999 V2000
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    5.2566    2.0266    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    2.3052    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    2.1353   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    3.0189    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.6196    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    0.2684   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -0.8083    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -1.2332   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -1.4279    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -1.6293   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -1.8262    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -2.2248   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -2.4121    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -2.6116   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2722    1.8548   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4687    0.7665    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804    2.9930   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    2.2843   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -0.0182    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -1.8614    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -1.2779    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967    0.2397   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -2.2279    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    2.8150   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673    2.9411    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    1.4230    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354    1.2167   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    2.6321   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2121    2.8840    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9167    4.0875    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    1.0746    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    1.2108    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480    0.4557   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.8550   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -1.4579    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -0.7729    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699   -1.5065   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.8237   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -1.6793    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -2.3919   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -3.0699   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1712    2.1320    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15120

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CCCN1C1=CC=C(OC2=CC3=C(CCN(CC3)C3CCC3)C=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2

> <INCHI_KEY>
YFRBKEVUUCQYOW-UHFFFAOYSA-N

> <FORMULA>
C23H27N3O2

> <MOLECULAR_WEIGHT>
377.488

> <EXACT_MASS>
377.210327121

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.98720078659329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{6-[(3-cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]pyridin-3-yl}pyrrolidin-2-one

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.359177181999999

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.4009485133575

> <JCHEM_POLAR_SURFACE_AREA>
45.67

> <JCHEM_REFRACTIVITY>
109.7491

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-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

$$$$