60481545
  -OEChem-05052405132D

 61 64  0     0  0  0  0  0  0999 V2000
    5.4641    3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    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
    8.0622    3.7500    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
    2.8660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    4.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757    3.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    4.7445    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   -2.7500    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
    2.0000   -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
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    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
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    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
    2.8660    0.7500    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
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    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
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0597    3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    5.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533    5.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    2.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4773    2.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    5.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    4.7445    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
    1.7880   -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
    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
    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
    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
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  2  0  0  0  0
  3 27  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
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 15 47  1  0  0  0  0
 16 19  2  0  0  0  0
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 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
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 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60481545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgQQAAAADAjF2ASywYPAAAiIAiVSUACCAAAlChAIiBkIZMgIYDLglZGUIQhglgDoyYcYiACOAACAAAAEAAAAAQAAAAgAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-methyl-1-piperazinyl)phenyl]-2-[[2-oxo-2-(1-pyrrolidinyl)ethyl]thio]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N4O2S/c1-26-14-16-27(17-15-26)20-10-8-19(9-11-20)25-24(30)21-6-2-3-7-22(21)31-18-23(29)28-12-4-5-13-28/h2-3,6-11H,4-5,12-18H2,1H3,(H,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
YIDRVNZVHHQSBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
438.20894739

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SCC(=O)N4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SCC(=O)N4CCCC4

> <PUBCHEM_CACTVS_TPSA>
81.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.20894739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
16  19  8
16  20  8
19  22  8
20  23  8
22  24  8
23  24  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8

$$$$