57331749
  -OEChem-12152015023D

 57 59  0     0  0  0  0  0  0999 V2000
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    5.7975   -0.5122    1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -1.0569    2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296   -1.9625   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    0.4350   -1.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.1259    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -0.8992   -0.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    0.6075    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.6086   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    1.9928    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    1.7182   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    3.0971    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    3.0854   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723   -0.4090    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -1.1184   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -1.3725   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -0.5245   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -2.0080   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -2.4194    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -2.7601    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.1052   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -2.3222   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -3.9503    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    0.8065   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -3.4858   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    1.4093   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989    1.0508    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674    2.2565   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971    1.8980    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    2.5008    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    0.7957   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -0.3498   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    2.0028    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    2.2258    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    1.5098   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    1.7306   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    4.0715    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    2.9767   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.8457   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    3.3565   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    0.7428    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367   -1.1716    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -3.0468    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.7631   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.5273   -2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329   -2.5870    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -1.5007   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -3.7828    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -4.8465    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16321

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C(C)C=C(C(=O)NC2(CCCCC2)C(O)=O)C(=O)N1CC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)

> <INCHI_KEY>
JIYXOJFSPOFZPY-UHFFFAOYSA-N

> <FORMULA>
C23H27FN2O4

> <MOLECULAR_WEIGHT>
414.477

> <EXACT_MASS>
414.19548552

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994650649284517

> <JCHEM_AVERAGE_POLARIZABILITY>
43.315944119544305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{6-ethyl-1-[(4-fluorophenyl)methyl]-5-methyl-2-oxo-1,2-dihydropyridine-3-amido}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.585046926666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.937401256837946

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.729471805933026

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47096918969228796

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
112.32789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

$$$$