57590149
  -OEChem-05072412082D

 51 54  0     0  0  0  0  0  0999 V2000
    4.6660   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57590149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADAjBmAQyAIPAAACIAiVSUACCAAAkAAAIiAEIBMgIYDKAlRGUIQhglACIiYcYiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-4-[[4-(phenylmethyl)-1-piperazinyl]methyl]-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-2<I>H</I>-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME>
4-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-4-[[4-(phenylmethyl)piperazin-1-yl]methyl]-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(4-benzylpiperazino)methyl]-3-methyl-isocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O/c1-17-21(19-9-5-6-10-20(19)22(26)23-17)16-25-13-11-24(12-14-25)15-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ATQNWLIRRNABAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
347.199762429

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
347.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2C(=O)N1)CN3CCN(CC3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2C(=O)N1)CN3CCN(CC3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
35.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.199762429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  15  8
12  17  8
14  19  8
14  20  8
15  16  8
15  21  8
17  22  8
19  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  26  8
4  13  8
4  16  8

$$$$