Mrv1902 04031922022D          

 27 30  0  0  1  0            999 V2000
    5.9338    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -0.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -2.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    1.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -1.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -0.7318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0533   -1.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7676   -0.7318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6243   -1.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8155   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.9694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0533   -1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729   -1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    3.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -1.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -1.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -1.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  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 13  1  0  0  0  0
  5 20  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 25  1  1  0  0  0
  8 12  1  0  0  0  0
  8 26  1  6  0  0  0
  9 15  1  0  0  0  0
  9 27  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  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
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002363

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3.ClH/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18;/h4-7,12-14,18,21H,3,8-10H2,1-2H3;1H/t12-,13+,14-,18-,19-;/m0./s1

> <INCHI_KEY>
ZPPBASOODYCKDP-YZZSNFJZSA-N

> <FORMULA>
C19H24ClNO3

> <MOLECULAR_WEIGHT>
349.86

> <EXACT_MASS>
349.1444713

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14921510172238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-ethoxy-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 hydrochloride

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.699759237666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.78273924856665

> <JCHEM_PKA_STRONGEST_BASIC>
9.19110483902594

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
89.35329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-10-ethoxy-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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002363

> <NAME>
Ethylmorphine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01466

> <DRUG_NAME>
Ethylmorphine

> <CAS_NUMBER>
125-30-4

> <UNII>
MFM5450P3T

$$$$