1538
  Mrv0541 02231215332D          

 28 32  0  0  1  0            999 V2000
    2.6869    0.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -0.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -0.1956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6664   -0.6082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2374   -0.6082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3808   -0.1956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4285    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -1.4332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3808    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -1.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -0.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
 13  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  1  0  0  0
  8 13  1  0  0  0  0
  8 27  1  1  0  0  0
  9 14  1  0  0  0  0
  9 28  1  6  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01538

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/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/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

> <INCHI_KEY>
LGGDXXJAGWBUSL-BKRJIHRRSA-N

> <FORMULA>
C20H25NO4

> <MOLECULAR_WEIGHT>
343.4168

> <EXACT_MASS>
343.178358293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.995020830338813

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74869089378099

> <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-trien-14-yl acetate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.9900908899999987

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.30067524774602

> <JCHEM_POLAR_SURFACE_AREA>
48.00000000000001

> <JCHEM_REFRACTIVITY>
92.79360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01538

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Acetyldihydrocodeine

$$$$