10131048
  -OEChem-10051722483D

 26 28  0     1  0  0  0  0  0999 V2000
   -3.4894    2.3084    0.1143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216   -0.6679    0.2376 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.9987    0.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -0.1504   -0.2438 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.4160   -1.5527    0.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -0.8073   -0.2723 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2097    0.6816   -0.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8496   -0.3470    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.3287   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    1.0916   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -0.2082   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    0.9504   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.4259   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    0.8606    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -0.4032    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -1.3847   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    0.9609   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -0.3698    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -0.8510    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.8627   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -2.0149    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.7705    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    1.5978   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    1.7660    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    1.9359   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -2.3806   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12527

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(Cl)N=CC(=C1)N1C[C@@H]2CN[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1

> <INCHI_KEY>
MBQYQLWSBRANKQ-IMTBSYHQSA-N

> <FORMULA>
C10H11Cl2N3

> <MOLECULAR_WEIGHT>
244.12

> <EXACT_MASS>
243.0330028

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.965510381614457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5S)-3-(5,6-dichloropyridin-3-yl)-3,6-diazabicyclo[3.2.0]heptane

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.697983390333333

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.684323309654392

> <JCHEM_POLAR_SURFACE_AREA>
28.160000000000004

> <JCHEM_REFRACTIVITY>
62.01460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sofinicline

> <JCHEM_VEBER_RULE>
1

$$$$