1568
  Mrv0541 02231215342D          

 26 30  0  0  1  0            999 V2000
    1.9356   -0.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383   -1.8353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -0.9899    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    3.2006   -0.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -0.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296   -0.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -0.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9151   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  5  2  1  6  0  0  0
 15  3  1  6  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  1  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
  9 26  1  1  0  0  0
 10 12  1  0  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 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB01568

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19-/m0/s1

> <INCHI_KEY>
BDLSDHWCOJPHIE-KFUGMXNISA-N

> <FORMULA>
C18H21NO4

> <MOLECULAR_WEIGHT>
315.3636

> <EXACT_MASS>
315.147058165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007652597621545945

> <JCHEM_AVERAGE_POLARIZABILITY>
32.5995652636835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5R,13R,14S,17R)-14-hydroxy-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-4-ium-4-olate

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
0.2185760996666672

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.780087835377458

> <JCHEM_PKA_STRONGEST_BASIC>
3.9442324444611283

> <JCHEM_POLAR_SURFACE_AREA>
61.75

> <JCHEM_REFRACTIVITY>
86.64960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01568

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Codeine-N-oxide

$$$$