1477
  Mrv0541 02231215312D          

 27 30  0  0  1  0            999 V2000
    0.0000    2.8384    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.9071    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    4.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3153    1.7965    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1720    2.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8864    1.7965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6009    2.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6487    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    1.7965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1720    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.9715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4575    3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    4.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    4.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    4.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    5.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    1.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    1.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    1.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
 16  3  1  6  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  1  0  0  0
  8 13  1  0  0  0  0
  8 26  1  6  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  1  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB01477

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CC[N+](C)(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24NO3.BrH/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20;/h4-7,12-14,18,21H,8-10H2,1-3H3;1H/q+1;/p-1/t12-,13+,14-,18-,19-;/m0./s1

> <INCHI_KEY>
KIKLDWULAZATJG-YZZSNFJZSA-M

> <FORMULA>
C19H24BrNO3

> <MOLECULAR_WEIGHT>
394.303

> <EXACT_MASS>
393.093956286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999998341255132

> <JCHEM_AVERAGE_POLARIZABILITY>
34.04270469086672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.819385333471746

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.780093628209166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3323870470213124

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
100.51830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01477

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Codeine methylbromide

$$$$