68640322
  -OEChem-05072403382D

 53 56  0     0  0  0  0  0  0999 V2000
    3.4030   -0.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3251    0.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7415   -0.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7415    1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0521    2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -2.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9451    0.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -1.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -2.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6415    1.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2448    2.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4628    2.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  8 30  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68640322

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAYAAAADAjBngQ/8PfrEACqAzd3dACShCkxAqAZ+SE4ZJiIKPLA3dGEpAhomALIyCcYiICOCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[[4-[ethyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[[4-[ethyl-(3-methyl-2H-indazol-6-yl)amino]-2-pyrimidinyl]amino]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[[4-[ethyl-(3-methyl-2<I>H</I>-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[[4-[ethyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[[4-[ethyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[[4-[ethyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N7O/c1-3-29(17-8-9-18-14(2)27-28-19(18)13-17)21-10-11-24-22(26-21)25-16-6-4-15(5-7-16)12-20(23)30/h4-11,13H,3,12H2,1-2H3,(H2,23,30)(H,27,28)(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DGRVGUSEPPSJAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
401.19640838

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C1=CC2=NNC(=C2C=C1)C)C3=NC(=NC=C3)NC4=CC=C(C=C4)CC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(C1=CC2=NNC(=C2C=C1)C)C3=NC(=NC=C3)NC4=CC=C(C=C4)CC(=O)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.19640838

> <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>
10  11  8
10  14  8
10  16  8
11  12  8
15  16  8
17  20  8
20  24  8
22  25  8
22  26  8
23  27  8
23  28  8
25  27  8
26  28  8
3  14  8
3  4  8
4  11  8
5  17  8
5  21  8
7  21  8
7  24  8
9  12  8
9  15  8

$$$$