Mrv0541 09211104392D          

 41 45  0  0  0  0            999 V2000
    1.3555   -3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -2.7562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4734    0.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -2.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522   -1.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700    0.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -4.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -4.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -3.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -2.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3467   -0.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    0.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8206   -2.6568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1984    0.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  6 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D3015

> <SMILES>
CN1CCC23C4OC5=C2C(CC1C3(O)CCC4=O)=CC=C5O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4/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/h2-3,12,15,19,21H,4-8H2,1H3

> <INCHI_KEY>
InChIKey=UQCNKQCJZOAFTQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.722091233830618

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.131408101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19NO4

> <JCHEM_IUPAC>
10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-one

> <JCHEM_LOGP>
0.7848732608112208

> <JCHEM_MASS>
301.3371

> <JCHEM_PKA>
13.58088139053259

> <JCHEM_POLAR_SURFACE_AREA>
70

> <JCHEM_REFRACTIVITY>
79.5595

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_TRADITIONAL_IUPAC>
oxymorphone

$$$$