Mrv1652310211600442D          

 15 17  0  0  1  0            999 V2000
    3.1844    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    2.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -0.0842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    1.3448    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12527

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12527

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sofinicline

> <SYNONYMS>
Sofinicline

$$$$