Mrv0541 09131211402D          

 24 28  0  0  0  0            999 V2000
    1.1769    4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    3.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    2.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -0.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    3.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    3.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    3.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    2.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 10  2  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021199

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCC23C4OC5=C(O)C=CC(CC1C2C=CC4OC(C)=O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3

> <INCHI_KEY>
JJGYGPZNTOPXGV-UHFFFAOYSA-N

> <FORMULA>
C19H21NO4

> <MOLECULAR_WEIGHT>
327.3743

> <EXACT_MASS>
327.147058165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7110913824448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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-yl acetate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.3072111195070268

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.18771085943748

> <JCHEM_PKA_STRONGEST_BASIC>
9.084027049559483

> <JCHEM_POLAR_SURFACE_AREA>
59.000000000000014

> <JCHEM_REFRACTIVITY>
89.2739

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Monoacetylmorphine

$$$$