Mrv0541 02231219452D          

 23 27  0  0  1  0            999 V2000
   12.1861   -8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6740   -8.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0865   -8.1810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4365   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490   -8.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   -9.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6115   -9.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1990   -8.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6115   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1990  -10.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3070  -10.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0865   -9.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9115   -9.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3240  -10.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3240   -8.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9115   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490   -7.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6740   -7.4666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1464   -6.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8024   -6.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4883   -6.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3889   -7.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3193  -10.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17  4  1  0  0  0  0
 18 17  1  0  0  0  0
 18  3  1  0  0  0  0
  2  1  1  1  0  0  0
 19  1  1  0  0  0  0
 20 19  1  0  0  0  0
 18 20  1  1  0  0  0
 21 20  1  0  0  0  0
  3 22  1  1  0  0  0
 12 23  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0003563

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1

> <INCHI_KEY>
PFBSOANQDDTNGJ-YNHQPCIGSA-N

> <FORMULA>
C17H17NO3

> <MOLECULAR_WEIGHT>
283.3218

> <EXACT_MASS>
283.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.339159874819494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.6570322429108246

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.758117847148686

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.097181827471367

> <JCHEM_PKA_STRONGEST_BASIC>
8.457881755462797

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
79.35569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morphinone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003563

> <GENERIC_NAME>
Morphinone

$$$$