441386
 OpenBabel05082101102D

 69 71  0  0  0  0  0  0  0  0999 V2000
    1.4030    6.0218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    1.0369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969    4.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    6.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    5.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    1.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669    1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    8.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969    6.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    4.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    8.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    9.8519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    7.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969    8.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    6.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969    7.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    8.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969    5.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    5.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969    8.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8969    8.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    9.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969   10.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969   10.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3969    7.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3969    8.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8718    6.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8718    7.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0046    8.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143    8.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7892    5.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795    6.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219    7.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219    6.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    6.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    4.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5869    7.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5869    7.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5169    9.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869   11.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7069   11.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600    6.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7069    6.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9338    7.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9338    8.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7069    9.5228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600    9.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8699    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 14  1  0  0  0  0
  1 36  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 37  1  0  0  0  0
  3 20  2  0  0  0  0
  6 69  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 25  1  0  0  0  0
 11 47  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  1  0  0  0  0
 12 48  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  2  0  0  0  0
 14 32  1  0  0  0  0
 14 62  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 49  1  0  0  0  0
 27 31  2  0  0  0  0
 27 50  1  0  0  0  0
 28 32  2  0  0  0  0
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 29 33  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
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 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441386

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
842

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABgAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgQQSAAADCjBngS/8PPJkIKoAzd3dHCCgCk3EiAJ2aG4dNiIYPLAnbGUIQholgLIyacYiYCeAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide;methanesulfonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
methanesulfonic acid;N-[2-[oxo-[4-[3-(propan-2-ylamino)-2-pyridinyl]-1-piperazinyl]methyl]-1H-indol-5-yl]methanesulfonamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methanesulfonic acid;<I>N</I>-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1<I>H</I>-indol-5-yl]methanesulfonamide

>  <PUBCHEM_IUPAC_NAME>
methanesulfonic acid;N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methanesulfonic acid;N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl]methanesulfonamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide;mesylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)

>  <PUBCHEM_IUPAC_INCHIKEY>
MEPNHSOMXMALDZ-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
552.182475

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H32N6O6S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
552.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C.CS(=O)(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C.CS(=O)(=O)O

>  <PUBCHEM_CACTVS_TPSA>
182

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
552.182475

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
37

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  21  8
11  25  8
13  19  8
13  30  8
19  22  8
21  23  8
22  27  8
23  24  8
24  25  8
24  28  8
25  29  8
27  31  8
28  32  8
29  33  8
30  31  8
32  33  8

$$$$
