Mrv0541 02241209002D          

 21 25  0  0  0  0            999 V2000
   -1.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    2.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -2.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034129

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCC23C4OC5=C(O)C=CC(CC1C2C=CC4O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/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/h2-5,10-11,13,16,19-20H,6-8H2,1H3

> <INCHI_KEY>
BQJCRHHNABKAKU-UHFFFAOYSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.3377

> <EXACT_MASS>
285.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.89781283798344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraene-10,14-diol

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8952108197005931

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.78310964250598

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.25560977784915

> <JCHEM_PKA_STRONGEST_BASIC>
9.121584985349202

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
80.1224

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraene-10,14-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Morphine

$$$$