Mrv0541 06191310382D          

 23 27  0  0  1  0            999 V2000
    7.1137   -3.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -5.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -1.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220   -4.6475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -4.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0931   -4.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8076   -4.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6642   -4.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8554   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -5.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642   -5.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392   -5.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455   -4.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -4.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  1  0  0  0
  7 12  1  0  0  0  0
  7 22  1  6  0  0  0
  8 16  1  0  0  0  0
  8 23  1  1  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022033

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2/t9-,10+,15-,16-/m0/s1

> <INCHI_KEY>
SWIRXSKBBSJXGY-UIHHKEIPSA-N

> <FORMULA>
C16H17NO3

> <MOLECULAR_WEIGHT>
271.3111

> <EXACT_MASS>
271.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.823926083360224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.8542290762663881

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.937296139811696

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.715780649235773

> <JCHEM_PKA_STRONGEST_BASIC>
10.416780672922608

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
72.96770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Norhydromorphone

$$$$