Mrv0541 08221314202D          

 25 28  0  0  1  0            999 V2000
   -0.3671   -2.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740   -0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.3618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0345   -1.1518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7661    1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    0.9656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2493    0.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5066   -1.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    1.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -1.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -1.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    1.7698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  1  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 10 23  1  1  0  0  0
 11 24  1  6  0  0  0
 16 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000444

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3.ClH/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;/h2,4,10-11,16,19H,3,5-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1

> <INCHI_KEY>
XHILEZUETWRSHC-NRGUFEMZSA-N

> <FORMULA>
C17H20ClNO3

> <MOLECULAR_WEIGHT>
321.799

> <EXACT_MASS>
321.113171218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9913395331216903

> <JCHEM_AVERAGE_POLARIZABILITY>
30.060619346633985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.4748285726461836

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.441399455999974

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.17264217602622

> <JCHEM_PKA_STRONGEST_BASIC>
9.081660855254109

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
78.26239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000444

> <NAME>
Hydromorphone hydrochloride

> <DRUG_DRUGBANK_ID>
DB00327

> <DRUG_NAME>
Hydromorphone

> <CAS_NUMBER>
71-68-1

> <UNII>
L960UP2KRW

$$$$