10238358
  -OEChem-04202015413D

 39 41  0     0  0  0  0  0  0999 V2000
    6.5689   -2.2989   -0.7411 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -2.9631    1.9456 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    1.7167    0.6974 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.6704   -0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -1.5491   -0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613   -3.7663    0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -0.6362    0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    4.3888   -0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    4.2958    0.4278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.4876   -0.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.6156    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    0.6798   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    3.0539   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    3.0221    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    1.7807    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    1.9068   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -1.0377    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.5353   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    5.0895    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -2.0951    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -0.3603   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -2.4705    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -0.7358   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.7909   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178   -1.4432   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147   -2.7092   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.9996   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -1.3789    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    4.7843   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    6.1692    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.4448   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    0.2943    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -3.2935    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -0.2005   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633   -1.1855    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316   -0.6200   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665   -3.0056   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2619   -2.5777    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   -3.8622    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  2  0  0  0  0
  6 26  1  0  0  0  0
  6 39  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
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 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03102

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCONC(=O)C1=C(NC2=C(Cl)C=C(Br)C=C2)C(F)=C2N=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13BrClFN4O3/c17-8-1-2-11(10(18)5-8)22-14-9(16(25)23-26-4-3-24)6-12-15(13(14)19)21-7-20-12/h1-2,5-7,22,24H,3-4H2,(H,20,21)(H,23,25)

> <INCHI_KEY>
UBEOBEUUUKHITB-UHFFFAOYSA-N

> <FORMULA>
C16H13BrClFN4O3

> <MOLECULAR_WEIGHT>
443.66

> <EXACT_MASS>
441.984359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.027342710251938282

> <JCHEM_AVERAGE_POLARIZABILITY>
38.47704574265566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1H-1,3-benzodiazole-6-carboxamide

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
4.05024629

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.672143310357285

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.247819700347959

> <JCHEM_PKA_STRONGEST_BASIC>
5.458050829392325

> <JCHEM_POLAR_SURFACE_AREA>
99.27

> <JCHEM_REFRACTIVITY>
97.71630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-bromo-2-chlorophenyl)amino]-7-fluoro-3-methyl-1,3-benzodiazole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$