1192
  Mrv1909 05151917042D          

 24 28  0  0  1  0            999 V2000
    2.1329   -0.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -1.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -2.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -1.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -0.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1124   -1.1077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8270   -0.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6835   -1.1077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8747   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   -1.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -1.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  7  2  1  1  0  0  0
  3 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  6  0  0  0
  9 17  1  0  0  0  0
  9 24  1  1  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21  4  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02514

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11?,12-,15+,16+,17-/m1/s1

> <INCHI_KEY>
AABLHGPVOULICI-ZOFKVTQNSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.358

> <EXACT_MASS>
303.14705816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.517703299083138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.1966529313687925

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.493732806061095

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.166495170306087

> <JCHEM_PKA_STRONGEST_BASIC>
8.890411903150467

> <JCHEM_POLAR_SURFACE_AREA>
73.16

> <JCHEM_REFRACTIVITY>
80.45690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02514

> <NAME>
alpha-oxymorphol

$$$$