118904282
  -OEChem-05102312243D

 51 54  0     1  0  0  0  0  0999 V2000
    7.8221   -2.4144    0.1998 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -1.3065   -2.0279 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    1.0249    1.9523 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886    0.3200    0.5433 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    3.4854   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.7465    2.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    1.0955   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -4.1374    0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    0.5896   -0.1145 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2992   -1.8768    0.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    2.1918   -0.2950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5918    1.2490    0.8892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0168    1.6358   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    1.0364    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    1.4130   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    2.3599   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -0.1221   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    0.8699   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -0.4136   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -1.0695   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    0.1164    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -1.5772   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -0.5967    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -2.8826   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    1.9529   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -1.7782   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311   -0.5923    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087    0.4900    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -3.0335    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501    1.7635   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428   -1.5396    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.2715    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    2.3270   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    0.6793   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.2935    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    1.9716    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    0.9581   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    2.3763   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    3.0582   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    2.7980    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    4.0514   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    1.1026    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -1.4622   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -1.6086    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -3.7285   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -2.9409   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    2.9583   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849   -2.5131   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128   -0.3957    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332   -1.9481    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324    2.6083   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 41  1  0  0  0  0
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  6 42  1  0  0  0  0
  7 16  1  0  0  0  0
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  8 29  2  0  0  0  0
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 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17770

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1CN(CC[C@@]1(O)COC1=CC=C(F)C2=C1CCC(=O)N2)C1=C(F)C=C(Cl)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H20ClF3N2O4/c22-11-7-14(24)20(15(25)8-11)27-6-5-21(30,17(28)9-27)10-31-16-3-2-13(23)19-12(16)1-4-18(29)26-19/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1

> <INCHI_KEY>
XZISSTDXPBUCJA-DYESRHJHSA-N

> <FORMULA>
C21H20ClF3N2O4

> <MOLECULAR_WEIGHT>
456.85

> <EXACT_MASS>
456.1063693

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004371951468268435

> <JCHEM_AVERAGE_POLARIZABILITY>
42.4190303531454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy}-8-fluoro-1,2,3,4-tetrahydroquinolin-2-one

> <JCHEM_LOGP>
2.852396428333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
82.03

> <JCHEM_REFRACTIVITY>
109.33169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy}-8-fluoro-3,4-dihydro-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$