70696499
  -OEChem-04252404012D

 39 41  0     1  0  0  0  0  0999 V2000
    6.3981    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    3.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.6373    0.0000 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 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70696499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADCjBngQ8gNLIEACoAzV3VACCgCAxAiAI2KG4ZJgIYPrA1ZGUIAhglgDIyAcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-N-benzyl-2-(1-isoquinolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-2-(1-isoquinolinyl)-N-(phenylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-<I>N</I>-benzyl-2-isoquinolin-1-ylacetamide

> <PUBCHEM_IUPAC_NAME>
2-amino-N-benzyl-2-isoquinolin-1-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-2-isoquinolin-1-yl-N-(phenylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-N-benzyl-2-(1-isoquinolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O/c19-16(18(22)21-12-13-6-2-1-3-7-13)17-15-9-5-4-8-14(15)10-11-20-17/h1-11,16H,12,19H2,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
WVUCEWJMOCRUMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
291.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
291.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC(=O)C(C2=NC=CC3=CC=CC=C32)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC(=O)C(C2=NC=CC3=CC=CC=C32)N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
12  15  8
13  17  8
14  18  8
14  19  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
3  15  8
3  6  8
5  4  3
6  7  8
7  11  8
7  8  8
8  12  8
8  13  8

$$$$