Mrv1909 03312217562D          

 25 30  0  0  1  0            999 V2000
    1.8588    2.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -0.1784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7306   -0.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -2.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396   -2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    1.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6792    1.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0150    2.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    2.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    0.6055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1993   -0.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
 15 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24  7  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06230

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](OC1=C24)C(=C)CC[C@@]35O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO3/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/t16-,19+,20+,21-/m1/s1

> <INCHI_KEY>
WJBLNOPPDWQMCH-MBPVOVBZSA-N

> <FORMULA>
C21H25NO3

> <MOLECULAR_WEIGHT>
339.435

> <EXACT_MASS>
339.183443669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000121940639452

> <JCHEM_AVERAGE_POLARIZABILITY>
37.035646592951835

> <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-7,9,11(18)-triene-10,17-diol

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9476479668885207

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.592680362095026

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.352080701176586

> <JCHEM_PKA_STRONGEST_BASIC>
9.566401408977358

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
95.20949999999998

> <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-7,9,11(18)-triene-10,17-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06230

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Nalmefene

> <SYNONYMS>
Nalmefene; Nalmefeno

> <PRODUCTS>
Nalmefene Hydrochloride; Opvee; Revex; Selincro

> <SALTS>
Nalmefene hydrochloride; Nalmefene hydrochloride dihydrate

$$$$