Mrv1718011231813042D          

 29 32  0  0  1  0            999 V2000
    5.4741    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -0.0069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7007    0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -0.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4076   -0.4076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4987    0.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -0.0069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4076    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252   -0.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -1.2563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9703    2.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    2.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    2.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -1.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    1.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  2 16  1  1  0  0  0
  4  3  1  0  0  0  0
  9  3  2  0  0  0  0
 14  4  2  0  0  0  0
  7  4  1  0  0  0  0
  5  7  1  6  0  0  0
 13  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  6  1  0  0  0  0
  6 23  1  1  0  0  0
 11  8  1  0  0  0  0
  8 12  1  1  0  0  0
 20  9  1  0  0  0  0
 11  9  1  0  0  0  0
 15 10  2  0  0  0  0
 19 12  1  0  0  0  0
 22 12  1  0  0  0  0
 13 18  1  6  0  0  0
 15 13  1  0  0  0  0
 17 14  1  0  0  0  0
 21 14  1  0  0  0  0
 19 16  1  0  0  0  0
 21 20  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000095

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12C=C[C@H](OC(C)=O)[C@@H]3OC4=C(OC(C)=O)C=CC5=C4[C@]13CCN(C)[C@@H]2C5

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5.ClH/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;/h4-7,14-15,17,20H,8-10H2,1-3H3;1H/t14-,15+,17-,20-,21-;/m0./s1

> <INCHI_KEY>
FZJYQGFGNHGSFX-PVQKIFDLSA-N

> <FORMULA>
C21H24ClNO5

> <MOLECULAR_WEIGHT>
405.872

> <EXACT_MASS>
405.13430059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29075915488405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.5490089333333337

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.09925519553095

> <JCHEM_POLAR_SURFACE_AREA>
65.07

> <JCHEM_REFRACTIVITY>
98.42540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000095

> <NAME>
Diamorphine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01452

> <DRUG_NAME>
Diamorphine

> <CAS_NUMBER>
1502-95-0

> <UNII>
8H672SHT8E

$$$$