70679059
  -OEChem-05112408482D

 55 57  0     0  0  0  0  0  0999 V2000
    2.2690    7.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8610    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774    1.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774    3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5881    4.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1774    4.1826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7807    4.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9987    4.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   10.9286    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  7 23  1  0  0  0  0
  7 28  1  0  0  0  0
  7 47  1  0  0  0  0
  8 19  2  0  0  0  0
  8 28  1  0  0  0  0
  9 28  2  0  0  0  0
  9 31  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  CHG  1  55   1
M  END
> <PUBCHEM_COMPOUND_CID>
70679059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHAQYQAAADAjBXgQ/8ffIEAKiAzZnZHDShDkxgqAZ2Dg4ZJiIKOLA2dGEpAxomALIyCcQgIAOCAAAACQGAAAQAAAASAwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide;hydron

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[4-[(2,3-dimethyl-6-indazolyl)-methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide;hydron

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide;hydron

> <PUBCHEM_IUPAC_NAME>
5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide;hydron

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide;hydron

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide;hydron

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
CUIHSIWYWATEQL-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
438.17121921

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N7O2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
[H+].CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
[H+].CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.17121921

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
11  16  8
12  15  8
14  15  8
14  17  8
16  17  8
19  29  8
20  22  8
20  25  8
22  26  8
23  25  8
23  27  8
26  27  8
29  31  8
4  13  8
4  6  8
6  12  8
8  19  8
8  28  8
9  28  8
9  31  8

$$$$