Mrv1718001201815522D          

 30 32  0  0  0  0            999 V2000
   -0.1047    0.0121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3093    0.7235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9280    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -0.7040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3374   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    1.4349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3141    2.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -2.5701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -1.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    2.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330   -0.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  9  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
  1 12  1  1  0  0  0
 13  2  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  2  0  0  0  0
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 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
  2 22  1  1  0  0  0
 23 21  2  0  0  0  0
 24 11  2  0  0  0  0
 25 15  1  0  0  0  0
  4 27  1  1  0  0  0
 16  8  1  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 20 11  1  0  0  0  0
 15 23  1  0  0  0  0
 18 19  1  0  0  0  0
  7 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT002636

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.Cl.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO3.ClH.2H2O/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;;;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H;2*1H2/t16-,19+,20+,21-;;;/m1.../s1

> <INCHI_KEY>
XOBQQQVDLSMXCE-JVRGSUDVSA-N

> <FORMULA>
C21H30ClNO5

> <MOLECULAR_WEIGHT>
411.92

> <EXACT_MASS>
411.1812508

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
37.265904673879206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13S,17S)-4-(cyclopropylmethyl)-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol dihydrate hydrochloride

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9476479668885207

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.592680362095027

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.352080701176586

> <JCHEM_PKA_STRONGEST_BASIC>
9.566401408977358

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
95.20950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13S,17S)-4-(cyclopropylmethyl)-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol dihydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002636

> <NAME>
Nalmefene hydrochloride dihydrate

> <DRUG_DRUGBANK_ID>
DB06230

> <DRUG_NAME>
Nalmefene

> <CAS_NUMBER>
1228646-70-5

> <UNII>
52Z0G7QVJX

$$$$