71244924
  -OEChem-05102411012D

 51 55  0     1  0  0  0  0  0999 V2000
    6.3246   -1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.0581    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -2.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312   -2.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3633    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3211    1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2704   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739   -1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8609    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6681   -1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551    0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    0.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250    1.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607    2.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    2.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    2.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    3.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    3.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    2.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052   -1.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928   -2.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6107    0.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183   -2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    0.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8750   -0.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71244924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB/gAAHgAQAAAADCzBngQ+wPPJkACoA7V3VACCgCA1AiAI2aG4ZNgIYPrA1bGUIYhglgDIycccicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-piperazin-1-yl]ethane-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-1-piperazinyl]ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1<I>H</I>-indol-3-yl)-2-[2-(1<I>H</I>-indol-3-yl)-4-methylpiperazin-1-yl]ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME>
1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methylpiperazin-1-yl]ethane-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-piperazin-1-yl]ethane-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-piperazino]ethane-1,2-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N4O2/c1-26-10-11-27(21(14-26)17-12-24-19-8-4-2-6-15(17)19)23(29)22(28)18-13-25-20-9-5-3-7-16(18)20/h2-9,12-13,21,24-25H,10-11,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RVXVFUJMMKZWBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
386.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(C(C1)C2=CNC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(C(C1)C2=CNC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
72.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
12  16  8
12  17  8
16  19  8
17  21  8
19  22  8
20  23  8
20  24  8
21  22  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
5  14  8
5  16  8
6  24  8
6  25  8
7  11  3

$$$$