BFU
  Mrv0541 02241213262D          

 28 30  0  0  0  0            999 V2000
    4.2894    3.4471    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    1.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.2654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1296   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -0.9799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4099   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -2.6299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -0.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -0.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -0.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 28  1  6  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07451

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@@]1([H])C1=C(F)C=CC(C(=O)CC)=C1O)NC(=O)NC1=NC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1

> <INCHI_KEY>
VRAJWAGCJIXJHQ-YPMHNXCESA-N

> <FORMULA>
C18H17BrFN3O3

> <MOLECULAR_WEIGHT>
422.248

> <EXACT_MASS>
421.043732277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1037434712063634

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00473626531468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.9582857596666665

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.817239829485414

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.935917668092167

> <JCHEM_PKA_STRONGEST_BASIC>
2.127238479755332

> <JCHEM_POLAR_SURFACE_AREA>
91.32

> <JCHEM_REFRACTIVITY>
99.27859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07451

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA

$$$$