Mrv1909 06042121482D          

 27 28  0  0  0  0            999 V2000
    0.1267   -0.8788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1342   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6261   -1.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8366   -0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -0.8788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7954   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -0.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -2.1196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1594   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -0.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -2.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -1.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    1.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    2.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -1.9279    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -1.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    0.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041   -1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  1  0  0  0
  9 17  2  0  0  0  0
 11 18  1  6  0  0  0
 13 19  1  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  2  0  0  0  0
  3 20  1  1  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1  2  1  0  0  0  0
 16 23  1  0  0  0  0
  1  3  1  0  0  0  0
  5 12  1  0  0  0  0
  4 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT003186

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3.BrH.2H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;;;/h3-6,11-13,17,20H,7-9H2,1-2H3;1H;2*1H2/t11-,12+,13-,17-,18-;;;/m0.../s1

> <INCHI_KEY>
YYPNRUMYXOJKDO-NLMNJOOOSA-N

> <FORMULA>
C18H26BrNO5

> <MOLECULAR_WEIGHT>
416.312

> <EXACT_MASS>
415.099436

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0004735340808644

> <JCHEM_AVERAGE_POLARIZABILITY>
32.02522877504842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-ol dihydrate hydrobromide

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.3429512830000006

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782739294723577

> <JCHEM_PKA_STRONGEST_BASIC>
9.192784965995466

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
84.60470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-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-ol dihydrate hydrobromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003186

> <NAME>
Codeine hydrobromide dihydrate

> <DRUG_DRUGBANK_ID>
DB00318

> <DRUG_NAME>
Codeine

$$$$