Mrv1652306031607102D          

 29 33  0  0  1  0            999 V2000
    1.1830    4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4502    0.1783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1818    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    2.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0446    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    2.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1664    1.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9091   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    3.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    2.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  1  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  2  0  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 16 24  1  6  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 13 26  1  1  0  0  0
 14 27  1  6  0  0  0
 16 28  1  1  0  0  0
 19 29  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043702

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

> <INCHI_KEY>
MFXFQKMUCYHPFQ-BKRJIHRRSA-N

> <FORMULA>
C20H23NO4

> <MOLECULAR_WEIGHT>
341.407

> <EXACT_MASS>
341.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04367041250438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl acetate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.7840766933333332

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.164359163716771

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
93.75619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
acetylcodeine

> <CAS>
6703-27-1

$$$$