2816
  -OEChem-10051719373D

 37 40  0     1  0  0  0  0  0999 V2000
    0.3492   -2.8380    0.3253 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -1.5659    0.4161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.5971    2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    3.0022   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    1.4843    1.2837 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.1683    1.6511   -1.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.1502    0.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4257    1.6273    2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.1946    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    0.2162    3.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    2.6371    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -0.6946    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.8200   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    2.4311   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -0.5246    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -2.0393   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -0.0736   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    0.6214   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -0.6679   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   -0.1127   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -2.7686   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -0.8029   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -2.1504   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    2.3376    3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    1.9279    2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    0.0148    4.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -0.0383    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    2.8720    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    3.5255    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -0.9854    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.7367   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    0.9577   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    1.0728   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -0.2327   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -3.8196   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991   -0.3245   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   -2.7187   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01553

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC2=C(NC(=O)CN3CCOC23C2=CC=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)

> <INCHI_KEY>
ZIXNZOBDFKSQTC-UHFFFAOYSA-N

> <FORMULA>
C17H14Cl2N2O2

> <MOLECULAR_WEIGHT>
349.211

> <EXACT_MASS>
348.043233116

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.9625966984228245e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.62217131084311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-2-(2-chlorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-trien-8-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.127929031666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.688302839009946

> <JCHEM_PKA_STRONGEST_BASIC>
2.7133087078306994

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
91.04650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$