9907331
  -OEChem-05201910493D

 43 46  0     1  0  0  0  0  0999 V2000
   -6.4297   -2.2727    0.3454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    1.1299   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    3.4420    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    2.5128    1.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -0.7206    0.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    1.7101   -0.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.0780   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.5222   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    1.4734   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -1.8450    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    2.3622   -0.4949 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8210   -1.7871    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -0.5234   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    0.1025   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    0.3299   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.5270    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -1.9124   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975    2.7610    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -0.2340   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -2.4505   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -1.6123    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.5681   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -1.4313    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    0.7576   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785   -1.2415    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394   -0.1472    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    2.0569   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.3774   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -2.0345    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -2.6531   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    3.2879   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -1.5378    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -2.7512    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    2.2798   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -2.6417   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688    0.4196    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -3.5295    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    1.3070   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075   -2.2920    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566    1.6094   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7183   -1.9444    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    3.7116    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    0.0006    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 11 18  1  0  0  0  0
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 22 38  1  0  0  0  0
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 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
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 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15099

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)[C@H]1C\C(=C2\CCN(C2=O)C2=CC=CC=C2)C2=CC=C(Cl)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClN2O3/c21-12-6-7-14-16(11-18(20(25)26)22-17(14)10-12)15-8-9-23(19(15)24)13-4-2-1-3-5-13/h1-7,10,18,22H,8-9,11H2,(H,25,26)/b16-15+/t18-/m1/s1

> <INCHI_KEY>
XDKRVNKVAKCFGW-WXWBBQJKSA-N

> <FORMULA>
C20H17ClN2O3

> <MOLECULAR_WEIGHT>
368.82

> <EXACT_MASS>
368.0927701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.140408800407016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-7-chloro-4-[(3E)-2-oxo-1-phenylpyrrolidin-3-ylidene]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.949095954333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.988058586460205

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8658899418368824

> <JCHEM_PKA_STRONGEST_BASIC>
0.7544787583144643

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
100.45750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-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

$$$$