6917779
  -OEChem-10051721303D

 40 41  0     1  0  0  0  0  0999 V2000
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   -1.5595   -1.3190    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    3.7383    0.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    0.5996   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5098    1.9578   -0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5954    0.7770   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    2.5928   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158    0.2711   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -0.0671    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    0.5718    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.3395   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -1.7823    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -2.2473   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    0.2651    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -0.6462   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -0.3439    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -1.3915   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -3.1565    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    2.6836   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    0.4198   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    0.8059   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2819    2.9855   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.0544    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -0.6023   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5613   -3.7642    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -3.8397   -0.4245 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
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 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08918

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)[C@]1(C[C@H]1CN)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/t13-,15+/m0/s1

> <INCHI_KEY>
GJJFMKBJSRMPLA-DZGCQCFKSA-N

> <FORMULA>
C15H22N2O

> <MOLECULAR_WEIGHT>
246.348

> <EXACT_MASS>
246.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998514729354545

> <JCHEM_AVERAGE_POLARIZABILITY>
28.33919828251937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.827548067218556

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
73.8095

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$