9850038
  -OEChem-12152013153D

 47 50  0     1  0  0  0  0  0999 V2000
    1.7019   -2.9099    0.3162 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    0.6520   -0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -2.4178    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -1.3970   -0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9660    0.6627    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -0.3946    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    1.3678   -0.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    0.5046   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    2.7475   -0.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0506    1.8837   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    2.8144   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    0.3005   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -0.5808    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -0.1404    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523   -1.0628   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    0.6024    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -0.3240   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   -0.1215    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -1.0215    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -1.8736    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    3.3149    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    1.0964   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.0991    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -1.2837    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -0.1123   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170   -0.2076   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    3.3763   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    2.2725    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    1.8592   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    3.8413   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    2.5267   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -1.0941    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    0.4630    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -1.0897   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -2.0989   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    1.6212    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    0.7199    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -0.8743   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    0.6519   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262   -1.0870    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    4.3302    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    3.3610    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.6999    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    1.9931   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -3.1160    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.1607   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713   -1.4986   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 46  1  0  0  0  0
  3 24  2  0  0  0  0
  4 26  1  0  0  0  0
  4 47  1  0  0  0  0
  5 26  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16219

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CCC2=C(N3CCC(O)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m0/s1

> <INCHI_KEY>
JYJTVFIEFKZWCJ-JTQLQIEISA-N

> <FORMULA>
C19H21FN2O4

> <MOLECULAR_WEIGHT>
360.385

> <EXACT_MASS>
360.148535327

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9199690345933972

> <JCHEM_AVERAGE_POLARIZABILITY>
36.75354012955163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.8429430223333325

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.177857879061294

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.939487216208659

> <JCHEM_PKA_STRONGEST_BASIC>
0.4441193242907958

> <JCHEM_POLAR_SURFACE_AREA>
81.07999999999998

> <JCHEM_REFRACTIVITY>
96.02649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$