60580086
  -OEChem-05082423442D

 54 56  0     0  0  0  0  0  0999 V2000
    7.1962    3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 20  2  0  0  0  0
  3 28  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 46  1  0  0  0  0
  7 28  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  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 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60580086

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQAAAADAjF2ASywYPAAAiIAiVSUACCAAAlChAIiBkIZMgIYDLglZGUIQhglADoyYcYiACOAAAAQAAEAAAAAACAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-amino-2-oxo-ethyl)sulfanyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-amino-2-oxoethyl)thio]-N-[3-[(4-methyl-1-piperazinyl)methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-amino-2-oxoethyl)sulfanyl-<I>N</I>-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-(2-amino-2-oxoethyl)sulfanyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-amino-2-keto-ethyl)thio]-N-[3-[(4-methylpiperazino)methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N4O2S/c1-24-9-11-25(12-10-24)14-16-5-4-6-17(13-16)23-21(27)18-7-2-3-8-19(18)28-15-20(22)26/h2-8,13H,9-12,14-15H2,1H3,(H2,22,26)(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KRECNSPWZWCGNN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
398.17764726

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=CC=CC=C3SCC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=CC=CC=C3SCC(=O)N

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.17764726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$