11622909
  -OEChem-03021918183D

 40 41  0     1  0  0  0  0  0999 V2000
    1.2833    0.8658    1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -0.5322    0.1693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    3.5789    0.4406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    0.6815   -0.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1273    2.1309   -0.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4056    1.2108   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    2.6871   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.2265   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    0.3485    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.9653   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -0.3528    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -0.4638    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.5806   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -1.8214   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.2089    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -1.9431    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    0.4415   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -2.8503   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.8633   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.3436   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    1.0502   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.9327   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    3.2851   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -0.9119   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    0.2173    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    3.0397    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    3.9656    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -0.0717    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.4715    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.2754   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -1.7541   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -2.3954   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -1.3024    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -2.6098    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.5013   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    1.4566   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    0.0873   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -3.6242   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -2.7119    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -3.2327    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04896

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)C1(CC1CN)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3

> <INCHI_KEY>
GJJFMKBJSRMPLA-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O

> <MOLECULAR_WEIGHT>
246.354

> <EXACT_MASS>
246.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.24877553728921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.421706622999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.827548067218556

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
73.80950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
milnacipran

> <JCHEM_VEBER_RULE>
0

$$$$