Mrv2304 04112415052D          

 35 38  0  0  0  0            999 V2000
    2.1813   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    0.2869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    0.5090    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   -1.3427    1.1409    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124   -1.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2821   -1.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -3.6689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    3.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    2.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    3.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
DB14661

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)C(CC[N@+]1([O-])CC[C@](O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/t28-,32-

> <INCHI_KEY>
KXVSBTJVTUVNPM-UKPNQBOSSA-N

> <FORMULA>
C29H33ClN2O3

> <MOLECULAR_WEIGHT>
493.04

> <EXACT_MASS>
492.2179706

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.000090578198218

> <JCHEM_AVERAGE_POLARIZABILITY>
53.466475944352396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,4s)-4-(4-chlorophenyl)-1-[3-(dimethylcarbamoyl)-3,3-diphenylpropyl]-4-hydroxypiperidin-1-ium-1-olate

> <JCHEM_LOGP>
3.6468156753333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.6611690573134

> <JCHEM_PKA_STRONGEST_BASIC>
4.306221599127026

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
141.36389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
loperamide oxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14661

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Loperamide oxide

> <SYNONYMS>
Loperamide oxide; Loperamide oxide anhydrous

$$$$