66571534
  -OEChem-07252211533D

 42 44  0     1  0  0  0  0  0999 V2000
    0.3630    1.3766   -0.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988   -0.5507    0.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    1.3051   -0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9363    0.9894    0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9588    2.3713   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.1769   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    0.0793   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.6488    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -1.1688   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    0.1205    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    0.7059    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856   -1.1109   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -0.6425    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -1.2648    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    0.6887    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -2.0823    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251   -0.1286    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760   -1.5141    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    0.9402   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    0.8985    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921    2.7272   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    3.1589    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    0.9159   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    2.0433   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -0.2937   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -0.6457   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -0.0277    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.6461    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.4572   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -1.9543   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    0.9970    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    1.4905    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -0.4320   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105   -2.1043   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   -1.3872    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -1.7178    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    1.7619    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170   -1.4664    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -0.2865    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876   -3.1610    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163    0.3131    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -2.1505   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16848

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHNNYAVEBXCOSG-DISOXQEGSA-N/SDF?record_type=3d

> <SMILES>
NC1CCC(CN[C@@H]2C[C@H]2C2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2/c17-14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-5,12,14-16,18H,6-11,17H2/t12?,14?,15-,16+/m0/s1

> <INCHI_KEY>
VHNNYAVEBXCOSG-DISOXQEGSA-N

> <FORMULA>
C16H24N2

> <MOLECULAR_WEIGHT>
244.382

> <EXACT_MASS>
244.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9987282438488354

> <JCHEM_AVERAGE_POLARIZABILITY>
30.05688139891706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)cyclohexan-1-amine

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.392145808666666

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.63331937613423

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
75.5432

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)cyclohexan-1-amine

> <JCHEM_VEBER_RULE>
1

$$$$