9818393
  -OEChem-09012315493D

 41 42  0     1  0  0  0  0  0999 V2000
   -1.5939    0.4597    1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -0.3448    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.3819    0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    3.6697    0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    0.6140   -0.3711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9171    1.9514   -0.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9635    0.7721   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    2.5159   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.3613   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -0.1066    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687   -0.2046   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    0.6880    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -2.2646   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -1.9168    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -0.4414   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    0.4514    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   -0.1134    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -3.1310    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -1.5784   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    2.7184   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    0.8407   -2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    0.3640   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    1.8045    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    2.8848   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.4850   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.1367    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    4.0599    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    3.3624    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -2.8913   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -1.7108   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -2.9993    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -1.4755    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -0.8842   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    0.7106    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -2.5381    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -3.7733    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -3.7798   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439   -0.4948   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -2.0038   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -1.9678    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -0.7384   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03703

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O2/c1-3-17(4-2)14(19)15(9-12(15)10-16)11-5-7-13(18)8-6-11/h5-8,12,18H,3-4,9-10,16H2,1-2H3/t12-,15+/m0/s1

> <INCHI_KEY>
YZQJHHNWTXAROY-SWLSCSKDSA-N

> <FORMULA>
C15H22N2O2

> <MOLECULAR_WEIGHT>
262.353

> <EXACT_MASS>
262.168127956

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999723482231766

> <JCHEM_AVERAGE_POLARIZABILITY>
29.33004871709425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-(4-hydroxyphenyl)cyclopropane-1-carboxamide

> <JCHEM_LOGP>
0.3657851228039372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.325648520196847

> <JCHEM_PKA_STRONGEST_BASIC>
9.991759978258735

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
75.7904

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-(4-hydroxyphenyl)cyclopropane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$