91826898
  -OEChem-09012315473D

 34 35  0     1  0  0  0  0  0999 V2000
    1.5597    0.0628   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -1.5771    0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    3.1744   -0.8225 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    0.3294    0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4743    1.7680    0.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5466    0.6706    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.4813    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.0237    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -0.3990   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -1.0511    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484    0.6729   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -2.4451   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -1.3819    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    0.3422   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -0.6852   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -1.9384   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.4593    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.3892    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    0.6531    2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.8108    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    3.2268    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -1.6059    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    1.4727   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -1.8607    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    2.4915   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    3.6626   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -3.4397    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -2.5138   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -2.1824    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    0.8838   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -0.9430   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322   -0.9476   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -1.8539    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -2.6164   -0.6126 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>
DBMET03702

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(=O)[C@]1(C[C@H]1CN)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)/t11-,13+/m0/s1

> <INCHI_KEY>
UVKUMJGXPDEXSQ-WCQYABFASA-N

> <FORMULA>
C13H18N2O

> <MOLECULAR_WEIGHT>
218.3

> <EXACT_MASS>
218.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9997488742879916

> <JCHEM_AVERAGE_POLARIZABILITY>
24.70066424684071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.8412226026666658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.917966421426737

> <JCHEM_PKA_STRONGEST_BASIC>
9.827551747884861

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
64.16420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$