68698510
  -OEChem-04252409092D

 54 59  0     0  0  0  0  0  0999 V2000
    9.8622    3.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011   -2.8796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960   -3.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6073   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932   -4.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078   -2.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    0.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 36  1  0  0  0  0
  3 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 45  1  0  0  0  0
  6 24  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  7 50  1  0  0  0  0
  8 34  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 21  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 26  1  0  0  0  0
 20 40  1  0  0  0  0
 21 27  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 28  2  0  0  0  0
 24 44  1  0  0  0  0
 25 29  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 51  1  0  0  0  0
 33 35  2  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
 35 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68698510

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix/gAAHgAYAAAADAjBnwQ98PbrEACqAzd3dACShCk1gqAZ+SE4ZNiIKPLA3dGEpQhonALIyacUgAAOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[4-(1H-indazol-5-ylamino)-2-quinazolinyl]phenyl]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[4-(1<I>H</I>-indazol-5-ylamino)quinazolin-2-yl]phenyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H19N7O/c35-27(17-10-12-28-13-11-17)31-20-5-3-4-18(14-20)25-32-24-7-2-1-6-22(24)26(33-25)30-21-8-9-23-19(15-21)16-29-34-23/h1-16H,(H,29,34)(H,31,35)(H,30,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
KKCIUHCUGWXCFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
457.16510826

> <PUBCHEM_MOLECULAR_FORMULA>
C27H19N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)NC(=O)C4=CC=NC=C4)NC5=CC6=C(C=C5)NN=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)NC(=O)C4=CC=NC=C4)NC5=CC6=C(C=C5)NN=C6

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.16510826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  16  8
11  18  8
12  21  8
13  15  8
13  16  8
13  24  8
15  19  8
17  22  8
17  25  8
18  19  8
20  26  8
21  27  8
22  23  8
23  28  8
25  29  8
26  27  8
28  29  8
3  10  8
3  14  8
31  32  8
31  33  8
32  34  8
33  35  8
4  12  8
4  14  8
5  15  8
5  6  8
6  24  8
8  34  8
8  35  8
9  10  8
9  12  8
9  20  8

$$$$