Mrv1652306231722442D          

 24 25  0  0  1  0            999 V2000
    3.0706   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -4.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -4.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429   -2.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574   -4.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0719   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1737   -3.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9982   -4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855   -4.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483   -5.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1238   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7365   -4.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3990   -3.9785    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 17 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13581

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CC(C)OC(=O)[C@H]1CCCC[C@]1(O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16?,18-,20+/m1/s1

> <INCHI_KEY>
XPYLKZZOBVLVHB-QDKIRNHSSA-N

> <FORMULA>
C20H37NO3

> <MOLECULAR_WEIGHT>
339.52

> <EXACT_MASS>
339.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
40.076038928117086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(diethylamino)propan-2-yl (1S,2S)-1-hydroxy-[1,1'-bi(cyclohexane)]-2-carboxylate

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.9921269306666676

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087135907475759

> <JCHEM_PKA_STRONGEST_BASIC>
9.201822524273783

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
97.7002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rilaten

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13581

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Rociverine

> <SYNONYMS>
Rociverine

$$$$