9910486
  -OEChem-10051722363D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.0930    3.3102    0.3817 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    1.3762    1.1089 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4377    0.5222   -0.8612 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463    2.4466   -0.6550 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595   -2.0800   -0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -1.3564    0.1332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -0.9275   -0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -0.3362   -1.1446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325    0.2403   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -2.0676   -0.4340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3073   -2.6751    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -1.6629   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   -1.8032    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119   -0.7330    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   -1.0201   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -0.4970    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    0.1306    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    0.5251   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    0.2710   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068    0.5712   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231    1.1992   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206    1.8792    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253   -0.4563   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848    2.1674    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895   -0.1679   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6191    1.1438    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -2.7978   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -2.6996    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -3.7028    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -0.8066   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -2.5036   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -2.4018    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -0.9428    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.0268   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -0.7832    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185    0.3065    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    1.0214    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    0.5560   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -1.4966   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0393    3.1834    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9186   -0.9638   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6813    1.3681    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  2  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11883

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC=C(N=C1)N1CC[C@H](C1)NC(=O)NC1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1

> <INCHI_KEY>
JYILLRHXRVTRSH-GFCCVEGCSA-N

> <FORMULA>
C17H16BrF3N4O

> <MOLECULAR_WEIGHT>
429.241

> <EXACT_MASS>
428.045959

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.68638717218597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.982439522333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.377393390642805

> <JCHEM_PKA_STRONGEST_BASIC>
5.255479452965215

> <JCHEM_POLAR_SURFACE_AREA>
57.260000000000005

> <JCHEM_REFRACTIVITY>
97.33170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea

> <JCHEM_VEBER_RULE>
0

$$$$