10299876
  -OEChem-02282018083D

 43 44  0     0  0  0  0  0  0999 V2000
    0.5415    1.4090    2.8781 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    2.1896   -2.7700 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    2.0852    0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607   -1.9357    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    0.2749    1.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217   -1.5934   -0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274   -2.2206    0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    0.6927   -0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -2.6521   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -1.2480   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -2.8267   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -3.1706    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -0.2277   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -0.9509    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    1.0896    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    0.3664    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.3866    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    1.7372    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    1.0408   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.4030    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    1.7306   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.0523    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    1.3801   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    0.3336    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    0.0271   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -1.3730   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -3.3250   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -2.2682   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -3.8824   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -2.4799   -2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -3.0712    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -4.2302    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -2.6261    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -0.5098   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617    0.6123    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    2.4110    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    0.7966    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    1.3707   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.5421    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    0.7049   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455    0.7261    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    0.1981   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6447   -2.5066   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  5 24  2  0  0  0  0
  6 26  1  0  0  0  0
  6 43  1  0  0  0  0
  7 26  2  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05035

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(O)C=CC(OC2=C(Br)C=C(NC(=O)CC(O)=O)C=C2Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)

> <INCHI_KEY>
VPCSYAVXDAUHLT-UHFFFAOYSA-N

> <FORMULA>
C18H17Br2NO5

> <MOLECULAR_WEIGHT>
487.144

> <EXACT_MASS>
484.947349

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0006658146819567

> <JCHEM_AVERAGE_POLARIZABILITY>
40.46640253408509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}carbamoyl)acetic acid

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
5.082420891999999

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.165945228090967

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2100116141964854

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7324358409035834

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
104.92319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$