10180652
  -OEChem-05092414312D

 51 54  0     0  0  0  0  0  0999 V2000
    3.4030    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -1.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0434    0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6467    1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8647    0.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3470   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1200    0.0000 H   0  0  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 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  7 19  2  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 45  1  0  0  0  0
  9 24  2  0  0  0  0
  9 29  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  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 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 29  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10180652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHAQYQAAADAjBXgQ/8ffIEAKiAzZnZHDShDkxgqAZ2Dg4ZJiIKOLA2dGEpAxomALIyCcQgIAOCAAAACQCAAAQAAAASAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-[(2,3-dimethyl-6-indazolyl)-methylamino]-2-pyrimidinyl]amino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
3-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N7O2S/c1-13-17-8-7-15(12-18(17)25-27(13)3)26(2)19-9-10-22-20(24-19)23-14-5-4-6-16(11-14)30(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
RLIRKBLVQDRMIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
423.14774411

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N7O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C=CC(=CC2=NN1C)N(C)C3=NC(=NC=C3)NC4=CC(=CC=C4)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C=CC(=CC2=NN1C)N(C)C3=NC(=NC=C3)NC4=CC(=CC=C4)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.14774411

> <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>
11  12  8
11  13  8
11  16  8
12  15  8
14  15  8
14  17  8
16  17  8
19  22  8
22  29  8
23  26  8
23  27  8
25  26  8
25  28  8
27  30  8
28  30  8
4  13  8
4  6  8
6  12  8
7  19  8
7  24  8
9  24  8
9  29  8

$$$$