Mrv1909 02102018142D          

 20 22  0  0  0  0            999 V2000
   -1.4333   -0.7388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    0.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1407   -0.0139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8014   -0.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1359   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -1.6031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5161   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.7016    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -2.1467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  1  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  6  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05805

> <DATABASE_NAME>
drugbank

> <SMILES>
COC[C@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC(Cl)=C(Cl)C=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C16H21Cl2NO/c1-19-11-4-6-16(19)13(9-20-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16H,4,6,8-9H2,1-2H3/t11-,12+,13+,16+/m0/s1

> <INCHI_KEY>
PGYDXVBZYKQYCS-VPWBDBDCSA-N

> <FORMULA>
C16H21Cl2NO

> <MOLECULAR_WEIGHT>
314.25

> <EXACT_MASS>
313.1000197

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982545890114896

> <JCHEM_AVERAGE_POLARIZABILITY>
33.65827460788529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.807757066

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.7573436086568

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
84.31739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05805

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NS-2359

$$$$