Mrv1652302241718312D          

 25 28  0  0  1  0            999 V2000
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344   -2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    0.1761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7723    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7676    0.9562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2982    0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -0.4003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0422   -1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8605   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796    1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  6  1  1  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 18 24  1  6  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002224

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3.C2H4O2/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;1-2(3)4/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H3,(H,3,4)/t10-,11+,13-,16-,17-;/m0./s1

> <INCHI_KEY>
CLDOGJORCNORLA-VYKNHSEDSA-N

> <FORMULA>
C19H23NO5

> <MOLECULAR_WEIGHT>
345.395

> <EXACT_MASS>
345.157622845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
29.995672881510338

> <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; acetic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8952108197005764

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.78310964250598

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.25560977784481

> <JCHEM_PKA_STRONGEST_BASIC>
9.121584985349962

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <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; acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002224

> <NAME>
Morphine acetate

> <DRUG_DRUGBANK_ID>
DB00295

> <DRUG_NAME>
Morphine

> <CAS_NUMBER>
596-15-6

> <UNII>
VEO43W5229

$$$$