13718739
  -OEChem-03181913083D

 34 35  0     1  0  0  0  0  0999 V2000
   -1.6973    0.2695   -1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    1.6006    0.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -3.2238   -0.8468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -0.3957    0.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6319   -1.8220    0.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5187   -0.8912    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -2.3033    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.0820    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    0.5024   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    0.8005    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.6711   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    2.6392    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.0938    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -0.3780   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    0.5045   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    2.3567   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -2.6086    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -0.5858    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.0720    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -1.5146    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -2.8770    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    1.2706    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -1.3575   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    1.7072    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -2.7112   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -3.5518   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    2.6919    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830    3.5875    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    1.7816    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.8360   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    0.7332   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    2.3652   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    1.4486   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    3.1742   -1.3421 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 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02295

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(=O)C1(CC1CN)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O/c1-2-15-12(16)13(8-11(13)9-14)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3,(H,15,16)

> <INCHI_KEY>
UVKUMJGXPDEXSQ-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O

> <MOLECULAR_WEIGHT>
218.3

> <EXACT_MASS>
218.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.65429335680945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.8412226026666658

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.917966418086408

> <JCHEM_PKA_STRONGEST_BASIC>
9.827551486642262

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
64.16420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(aminomethyl)-N-ethyl-1-phenylcyclopropane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$