Mrv1718011211713282D          

 23 27  0  0  0  0            999 V2000
   -0.1047   -0.3599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3093    0.3515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9282   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -1.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3379   -1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -1.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    1.0631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3142    1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    1.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -1.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -2.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    2.0779    0.0000 H   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  5  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
  2 18  1  1  0  0  0
 19 17  2  0  0  0  0
 20 11  2  0  0  0  0
 21 14  1  0  0  0  0
  4 22  1  1  0  0  0
 15  8  1  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 16 11  1  0  0  0  0
 14 19  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET01860

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-9-4-5-17(20)12-8-10-2-3-11(19)14-13(10)16(17,6-7-18-12)15(9)21-14/h2-3,12,15,18-20H,1,4-8H2/t12-,15+,16+,17-/m1/s1

> <INCHI_KEY>
QUXLQAACGCFFEX-ISWURRPUSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.343

> <EXACT_MASS>
285.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.672568576700016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13S,17S)-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

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.8762361352176752

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.599486808165231

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.253502034896112

> <JCHEM_PKA_STRONGEST_BASIC>
9.455590318254188

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
77.9728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13S,17S)-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01860

> <NAME>
Nornalmefene

> <UNII>
9ME1830U0F

$$$$