70458498
  -OEChem-05112407082D

 61 63  0     0  0  0  0  0  0999 V2000
    8.0622    6.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 18  2  0  0  0  0
  3 28  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  6 56  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  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 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQAAAADAzF2ASywIPAAAiIAqVSUACCAAAlAhAIiAEIZMgIYDLAlZGUIQhglADIyYccicCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylsulfanyl-N-[3-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(methylthio)-N-[3-[1-oxo-5-(4-phenyl-1-piperazinyl)pentyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylsulfanyl-<I>N</I>-[3-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-methylsulfanyl-N-[3-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylsulfanyl-N-[3-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylthio)-N-[3-[5-(4-phenylpiperazino)pentanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31N3O2S/c1-30-19-24(29)25-21-9-7-8-20(18-21)23(28)12-5-6-13-26-14-16-27(17-15-26)22-10-3-2-4-11-22/h2-4,7-11,18H,5-6,12-17,19H2,1H3,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
OSJGJAPLTJAICN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
425.21369841

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCC(=O)NC1=CC=CC(=C1)C(=O)CCCCN2CCN(CC2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCC(=O)NC1=CC=CC(=C1)C(=O)CCCCN2CCN(CC2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.21369841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
14  17  8
16  19  8
17  20  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$