Mrv1572004221603062D          

 30 31  0  0  0  0            999 V2000
    2.3935    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 27 24  2  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016384

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N.C4H4O4/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18;5-3(6)1-2-4(7)8/h16-20H,1-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
JDZOTSLZMQDFLG-BTJKTKAUSA-N

> <FORMULA>
C23H39NO4

> <MOLECULAR_WEIGHT>
393.568

> <EXACT_MASS>
393.28790874

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
36.13814370960853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 2-(2,2-dicyclohexylethyl)piperidine

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.531308548333334

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.57935259054534

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
87.22859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid; perhexiline

> <JCHEM_VEBER_RULE>
1

> <NAME>
Perhexiline maleate

> <CAS>
6724-53-4

$$$$