11548630
  -OEChem-02012015003D

 51 53  0     0  0  0  0  0  0999 V2000
    6.3977    4.3322    0.4388 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    2.5509    1.1463 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    2.6335    0.1706 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    0.8301   -2.5039 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208    1.5454    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379   -2.0255    0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -2.9719   -1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -3.7323    0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -5.9305    0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421    0.2138    0.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    0.3271   -0.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -2.5160    0.4617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945    0.9044   -1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935   -0.5532   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    0.1358    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566    1.7665   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    0.1831    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -0.8494   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995   -1.0006    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -0.9591    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    1.4083    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    0.2660   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    1.4498    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -2.2137   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    1.2252   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    1.4573   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    1.8836    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    2.3476   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    2.7738    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    3.0059    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -3.5926    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -4.8953   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    1.1190   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731    1.1108   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2424   -0.8711   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1216   -1.1734   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -0.8024    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    0.9478    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517    2.8249   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8616    1.5555    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -1.9562    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -0.3986   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -1.9235    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    1.7018    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.5137   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    3.2716    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -3.3632    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -2.7790   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166   -4.8156    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -5.1716   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -6.7492    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 24  2  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 51  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 25  1  0  0  0  0
 11 42  1  0  0  0  0
 12 24  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 31 32  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12933

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCONC(=O)C1=CC(CN2OCCCC2=O)=C(F)C(F)=C1NC1=CC=C(I)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)

> <INCHI_KEY>
FIMYFEGKMOCQKT-UHFFFAOYSA-N

> <FORMULA>
C20H19F3IN3O5

> <MOLECULAR_WEIGHT>
565.2816

> <EXACT_MASS>
565.032148768

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3505531497937415e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
45.85407303005623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.151936154666667

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.553918571927506

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.870517344492145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7762823869619515

> <JCHEM_POLAR_SURFACE_AREA>
100.13000000000001

> <JCHEM_REFRACTIVITY>
117.23290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$