Mrv1909 12082015222D          

 27 27  0  0  0  0            999 V2000
    1.1437   -2.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    1.6473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6400   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    0.9353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6361   -0.5078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0480    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    0.2131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4105    0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -0.5095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0864   -1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    1.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    2.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -1.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -2.4533    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -2.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -1.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 12 16  1  0  0  0  0
  6 13  2  0  0  0  0
  9 17  1  6  0  0  0
  3 18  1  0  0  0  0
  8 19  1  1  0  0  0
  6  7  1  0  0  0  0
  2 20  1  1  0  0  0
  2  8  1  0  0  0  0
 16 21  1  1  0  0  0
  2  7  1  0  0  0  0
  8 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 22  1  0  0  0  0
 20 24  1  0  0  0  0
  3 14  2  0  0  0  0
  8 11  1  0  0  0  0
 16  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
  6  4  1  0  0  0  0
  4  5  2  0  0  0  0
 12 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT003118

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3.ClH.3H2O/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;;;;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H;3*1H2/t10-,11+,13-,16-,17-;;;;/m0..../s1

> <INCHI_KEY>
XELXKCKNPPSFNN-BJWPBXOKSA-N

> <FORMULA>
C17H26ClNO6

> <MOLECULAR_WEIGHT>
375.85

> <EXACT_MASS>
375.1448653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9921065862958437

> <JCHEM_AVERAGE_POLARIZABILITY>
29.963955762036747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol trihydrate hydrochloride

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8952108197005768

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.783109642505979

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.255609777844816

> <JCHEM_PKA_STRONGEST_BASIC>
9.121584985349962

> <JCHEM_POLAR_SURFACE_AREA>
52.93

> <JCHEM_REFRACTIVITY>
80.1224

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol trihydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003118

> <NAME>
Morphine hydrochloride trihydrate

> <DRUG_DRUGBANK_ID>
DB00295

> <DRUG_NAME>
Morphine

> <CAS_NUMBER>
6055-06-7

> <UNII>
Q5F3AS69LF

$$$$