16222096
  -OEChem-10051722083D

 51 54  0     1  0  0  0  0  0999 V2000
   -0.5450    6.2240    0.6377 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.2602    0.5780 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0808   -0.5052    1.7662 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    2.2659   -2.8514 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -3.2492    0.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -2.6351   -2.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -2.6471   -0.5252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -1.0680   -0.3854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    0.3984   -0.9077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -2.4433    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -1.0204    0.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8598   -2.4906    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -2.9952   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.3605    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    1.0280    1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7771    0.2691   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    0.9690    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -2.4328   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.9006   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.5286   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -2.8022    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -0.0568    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -2.3304    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -0.9578    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    1.7044   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    2.6210   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692    2.0889    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    3.9154   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    3.3831    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    4.2965    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -0.4265   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.3697    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -1.6037    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -4.0727   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -2.4611   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -0.9781    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -0.2478    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916   -1.6204    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    1.4377    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    1.7056    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    0.1809   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    0.8689   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    0.4349    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    1.9840    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -3.4508    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -3.8740    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -3.0314    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    0.0735   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    1.3910    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    4.6109   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    3.6573    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 45  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 38  1  0  0  0  0
  9 20  1  0  0  0  0
  9 25  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 47  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 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05239

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1

> <INCHI_KEY>
BSMCAPRUBJMWDF-KRWDZBQOSA-N

> <FORMULA>
C21H21F3IN3O2

> <MOLECULAR_WEIGHT>
531.318

> <EXACT_MASS>
531.06306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.75409468262012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-[(2S)-piperidin-2-yl]azetidin-3-ol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
5.035852919333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.013990403643238

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.36597643020897

> <JCHEM_PKA_STRONGEST_BASIC>
9.757756959676243

> <JCHEM_POLAR_SURFACE_AREA>
64.6

> <JCHEM_REFRACTIVITY>
115.84740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-[(2S)-piperidin-2-yl]azetidin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$