Mrv1652306111720482D          

 29 29  0  0  0  0            999 V2000
   -0.5708    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438    0.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    1.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  3  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002447

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)NC1CCCCC1.CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2.C6H13NO3S/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15;8-11(9,10)7-6-4-2-1-3-5-6/h6-10,13-14H,11H2,1-5H3;6-7H,1-5H2,(H,8,9,10)

> <INCHI_KEY>
REVYDCJKWVXJGT-UHFFFAOYSA-N

> <FORMULA>
C22H37N3O3S

> <MOLECULAR_WEIGHT>
423.62

> <EXACT_MASS>
423.255563237

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
28.90112132215832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile; N-cyclohexylsulfamic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.6327429209999997

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.72951902017234

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
77.2453

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoaminile cyclamate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002447

> <NAME>
Isoaminile cyclamate

> <DRUG_DRUGBANK_ID>
DB08944

> <DRUG_NAME>
Isoaminile

> <CAS_NUMBER>
10075-36-2

> <UNII>
4055851484

$$$$