Mrv0541 02231218152D          

 26 27  0  0  1  0            999 V2000
    3.8804    9.0850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    2.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    6.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    2.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    1.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7299    2.0418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4444    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    2.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    2.3195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0521    3.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  1  1  0  0  0
  2 17  1  0  0  0  0
 15  3  1  1  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  1  0  0  0  0
  7  6  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002376

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO4.ClH/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1H/t16-,17-,18-;/m1./s1

> <INCHI_KEY>
JMHYCBFEEFHTMK-IIUXMCBISA-N

> <FORMULA>
C20H32ClNO4

> <MOLECULAR_WEIGHT>
385.925

> <EXACT_MASS>
385.201986224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9977824716964885

> <JCHEM_AVERAGE_POLARIZABILITY>
39.61937235704895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol hydrochloride

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.513554538666666

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.846713703138189

> <JCHEM_PKA_STRONGEST_BASIC>
9.653169486478347

> <JCHEM_POLAR_SURFACE_AREA>
51.160000000000004

> <JCHEM_REFRACTIVITY>
98.2679

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002376

> <NAME>
Vernakalant hydrochloride

> <DRUG_DRUGBANK_ID>
DB06217

> <DRUG_NAME>
Vernakalant

> <CAS_NUMBER>
748810-28-8

> <UNII>
7G4J1ZD9UQ

$$$$