Mrv1652306231722422D          

 25 29  0  0  1  0            999 V2000
    1.1602   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -0.1489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4371    0.6365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2556    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -0.6451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9449   -1.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104   -1.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    1.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -2.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  6  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13458

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2C[C@@H]3[C@@H]4CC=C(OC(C)=O)[C@@H]5OC1=C2[C@]45CCN3C

> <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/h4,6-7,13-14,19H,5,8-10H2,1-3H3/t13-,14+,19-,20-/m0/s1

> <INCHI_KEY>
RRJQTGHQFYTZOW-ILWKUFEGSA-N

> <FORMULA>
C20H23NO4

> <MOLECULAR_WEIGHT>
341.407

> <EXACT_MASS>
341.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.36411687717798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),14-tetraen-14-yl acetate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.6578342869999987

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.355121809076149

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
94.28699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),14-tetraen-14-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13458

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thebacon

> <SYNONYMS>
Thebacon

$$$$