Mrv1909 12072014172D          

 27 28  0  0  0  0            999 V2000
    1.4437   -0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -1.8562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
  7 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  7 17  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003109

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.OC(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO.CH4O3S/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;1-5(2,3)4/h1-2,4-7,10-13,22H,3,8-9,14-17H2;1H3,(H,2,3,4)

> <INCHI_KEY>
VNJHUUNVDMYCRH-UHFFFAOYSA-N

> <FORMULA>
C21H29NO4S

> <MOLECULAR_WEIGHT>
391.53

> <EXACT_MASS>
391.181729592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9954523097135471

> <JCHEM_AVERAGE_POLARIZABILITY>
34.819716038491165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-diphenyl-3-(piperidin-1-yl)propan-1-ol; methanesulfonic acid

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.7041557373333323

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.359621273281457

> <JCHEM_PKA_STRONGEST_BASIC>
9.3402714969992

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
92.27380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-[(ammoniomethanimidoyl)amino]pentanoic acid p-isobutylhydratropate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003109

> <NAME>
Pridinol mesilate

> <DRUG_DRUGBANK_ID>
DB13642

> <DRUG_NAME>
Pridinol

> <CAS_NUMBER>
6856-31-1

> <UNII>
AQ4K0AJT6G

$$$$