Mrv1718001021810162D          

 39 40  0  0  0  0            999 V2000
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   -5.1118    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    0.4928    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -1.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.4929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5395    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    1.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.3179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3033    0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    0.6034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -2.0323    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8418    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 11  1  6  0  0  0
 15 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 26  1  6  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 12 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002600

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CO[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CC[C@H]1NC(=O)C1=C(OC)C=C(N)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H41ClN4O5.2ClH/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32;;/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34);2*1H/t22-,24+,25+;;/m1../s1

> <INCHI_KEY>
ZKVOMYDQQYOJKE-HTKGJVFSSA-N

> <FORMULA>
C27H43Cl3N4O5

> <MOLECULAR_WEIGHT>
610.01

> <EXACT_MASS>
608.2299036

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.37236791801329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-1-azabicyclo[2.2.2]octan-3-yl 6-[(3S,4R)-4-(4-amino-5-chloro-2-methoxybenzamido)-3-methoxypiperidin-1-yl]hexanoate dihydrochloride

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.0589852203333328

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.76889254673936

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.575679502559325

> <JCHEM_PKA_STRONGEST_BASIC>
9.261965018943739

> <JCHEM_POLAR_SURFACE_AREA>
106.36

> <JCHEM_REFRACTIVITY>
144.78129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-1-azabicyclo[2.2.2]octan-3-yl 6-[(3S,4R)-4-(4-amino-5-chloro-2-methoxybenzamido)-3-methoxypiperidin-1-yl]hexanoate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002600

> <NAME>
Naronapride dihydrochloride

> <DRUG_DRUGBANK_ID>
DB05542

> <DRUG_NAME>
Naronapride

> <CAS_NUMBER>
860169-57-9

> <UNII>
898PE2W8US

$$$$