69814076
  -OEChem-04252416352D

 56 59  0     0  0  0  0  0  0999 V2000
    7.1962    2.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8026   -1.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3862   -1.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8026   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874   -1.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    0.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952   -2.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  4 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 55  1  0  0  0  0
  6 30  2  0  0  0  0
  7 23  1  0  0  0  0
  7 31  2  0  0  0  0
  8 28  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 29  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69814076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAYAAAADAjBngQ/8PfrEACqAzd3dACShCk1gqAZ+aE4ZNiIKPLA3dGEpQhongLIyacYiMCOQACAQAACAACAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyrimidin-4-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)-4-pyrimidinyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(dimethylamino)propyl]-4-[6-(1<I>H</I>-indazol-5-ylamino)pyrimidin-4-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyrimidin-4-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyrimidin-4-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyrimidin-4-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N7O/c1-30(2)11-3-10-24-23(31)17-6-4-16(5-7-17)21-13-22(26-15-25-21)28-19-8-9-20-18(12-19)14-27-29-20/h4-9,12-15H,3,10-11H2,1-2H3,(H,24,31)(H,27,29)(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YFSLHYMBXQCCHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
415.21205845

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCNC(=O)C1=CC=C(C=C1)C2=CC(=NC=N2)NC3=CC4=C(C=C3)NN=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCNC(=O)C1=CC=C(C=C1)C2=CC(=NC=N2)NC3=CC4=C(C=C3)NN=C4

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.21205845

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  21  8
15  22  8
16  24  8
16  25  8
17  19  8
17  20  8
17  30  8
18  20  8
18  26  8
19  27  8
21  24  8
22  25  8
23  29  8
26  27  8
28  29  8
5  19  8
5  6  8
6  30  8
7  23  8
7  31  8
8  28  8
8  31  8

$$$$