10127622
  -OEChem-01132015143D

 42 44  0     0  0  0  0  0  0999 V2000
    6.9161   -1.6412   -0.7893 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -2.9109    1.9241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    1.7941    0.7195 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -2.3222   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -1.8729   -0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -4.6092    0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    4.0124   -0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -0.7070    0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    4.1785    0.4810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -1.0619   -0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    2.7255   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    2.8559    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    0.4568    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    0.3581   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    1.4962   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    1.7019    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    4.8434    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    4.4301   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.9395   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -0.9405    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -1.9270    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -0.1653   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -2.1357    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.3739   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -1.3592   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -2.2676   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -3.6188   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    1.4599   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -1.5205    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    5.9180    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    5.5183   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    4.1087   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    3.9655    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.5885   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.3522    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -2.9042    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    0.2349   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -2.0302    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5915   -1.4944   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317   -3.8942   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7699   -3.6203    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -4.5867    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  6 27  1  0  0  0  0
  6 42  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11689

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=NC2=C(F)C(NC3=C(Cl)C=C(Br)C=C3)=C(C=C12)C(=O)NOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

> <INCHI_KEY>
CYOHGALHFOKKQC-UHFFFAOYSA-N

> <FORMULA>
C17H15BrClFN4O3

> <MOLECULAR_WEIGHT>
457.68

> <EXACT_MASS>
456.000009

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01116567330760431

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61258025640025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
4.273922355666667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.583831901679526

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.261393988051967

> <JCHEM_PKA_STRONGEST_BASIC>
5.073792223098743

> <JCHEM_POLAR_SURFACE_AREA>
88.41000000000001

> <JCHEM_REFRACTIVITY>
102.61300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

$$$$