Mrv1572004221606252D          

 27 28  0  0  1  0            999 V2000
   -2.0191    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -0.7554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9623    1.0983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1999    0.1714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1580    0.9147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4374   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    1.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -1.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    1.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    1.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  1  0  0  0
 18  1  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
 14 22  1  1  0  0  0
 22 16  1  0  0  0  0
 12 24  1  1  0  0  0
 13 25  1  1  0  0  0
 14 26  1  6  0  0  0
 15 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001521

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@]([H])(C2)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13+,14-,15+;/m0./s1

> <INCHI_KEY>
PIQVDUKEQYOJNR-VZXSFKIWSA-N

> <FORMULA>
C17H22ClNO4

> <MOLECULAR_WEIGHT>
339.82

> <EXACT_MASS>
339.1237359

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.956768644157208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.2821080089999994

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.845774190899235

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
81.16039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cocaine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001521

> <NAME>
Cocaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00907

> <DRUG_NAME>
Cocaine

> <CAS_NUMBER>
53-21-4

> <UNII>
XH8T8T6WZH

$$$$