16090357
  -OEChem-05062420192D

 36 36  0     0  0  0  0  0  0999 V2000
    8.3437    3.9650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16090357

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADADBmAQwAILAAACIAiFSEACCAAAkAAAIiIEIBMgIIDKAlRGEIQhghgCIiYcYiECOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3-(aminomethyl)phenyl]methyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3-(aminomethyl)phenyl]methyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[3-(aminomethyl)phenyl]methyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[[3-(aminomethyl)phenyl]methyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-(aminomethyl)phenyl]methyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(aminomethyl)benzyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O.ClH/c16-10-12-5-4-6-13(9-12)11-17-15(18)14-7-2-1-3-8-14;/h1-9H,10-11,16H2,(H,17,18);1H

> <PUBCHEM_IUPAC_INCHIKEY>
PRBLBKFQSCKHQJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
276.1029409

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
276.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)NCC2=CC=CC(=C2)CN.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)NCC2=CC=CC(=C2)CN.Cl

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.1029409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  8  8
5  9  8
7  10  8
7  8  8
9  12  8

$$$$