2551569
  -OEChem-04232416582D

 56 60  0     0  0  0  0  0  0999 V2000
    4.3211    2.1530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -4.6767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    3.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    4.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    4.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    5.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -0.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -3.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -3.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -2.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    1.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    1.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -4.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -6.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -6.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    4.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    3.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    6.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    4.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    5.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  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 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 24  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  2  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 11  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 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 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
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2551569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAASAAAAA8eIEAAAAAAEgB/AAAHgQAAAAADATF2gS9ltcIFEioArF3dAKCiCk1IrAJ2CH+bNiObrLk/X+XPSjsxhP4qaeY3+LugAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(benzylsulfanylmethyl)benzofuran-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[3-[(phenylmethylthio)methyl]-2-benzofuranyl]-[4-(2-pyrimidinyl)-1-piperazinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-[(phenylmethylsulfanyl)methyl]-1-benzofuran-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-[(benzylthio)methyl]benzofuran-2-yl]-[4-(2-pyrimidyl)piperazino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N4O2S/c30-24(28-13-15-29(16-14-28)25-26-11-6-12-27-25)23-21(20-9-4-5-10-22(20)31-23)18-32-17-19-7-2-1-3-8-19/h1-12H,13-18H2

> <PUBCHEM_IUPAC_INCHIKEY>
RVEBODQJBSWWDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
444.16199719

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=NC=CC=N2)C(=O)C3=C(C4=CC=CC=C4O3)CSCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=NC=CC=N2)C(=O)C3=C(C4=CC=CC=C4O3)CSCC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.16199719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  14  8
14  16  8
16  17  8
16  19  8
17  20  8
19  21  8
2  13  8
2  17  8
20  22  8
21  22  8
24  26  8
25  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
6  15  8
6  24  8
7  15  8
7  25  8

$$$$