68828228
  -OEChem-05132420222D

 49 52  0     0  0  0  0  0  0999 V2000
    6.3301   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    1.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    1.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    3.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 46  1  0  0  0  0
  5 28  2  0  0  0  0
  6 26  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 25  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68828228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAYAAAADAjBngQ/8PLrEACqAzd3dACShCk1giAZ+SE4ZNiIIPLA3dGEpQhomALIyacYiMCOyAACAAQSAACQAAQACCQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(1H-indazol-6-ylamino)-3-pyridyl]-3-propyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(1H-indazol-6-ylamino)-3-pyridinyl]-3-propylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(1<I>H</I>-indazol-6-ylamino)pyridin-3-yl]-3-propylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-[2-(1H-indazol-6-ylamino)pyridin-3-yl]-3-propylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(1H-indazol-6-ylamino)pyridin-3-yl]-3-propyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(1H-indazol-6-ylamino)-3-pyridyl]-3-propyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N5O/c1-2-4-14-11-15(21(23)28)7-9-18(14)19-5-3-10-24-22(19)26-17-8-6-16-13-25-27-20(16)12-17/h3,5-13H,2,4H2,1H3,(H2,23,28)(H,24,26)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
MACZVNUUMOQMQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
371.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
371.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C=CC(=C1)C(=O)N)C2=C(N=CC=C2)NC3=CC4=C(C=C3)C=NN4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C=CC(=C1)C(=O)N)C2=C(N=CC=C2)NC3=CC4=C(C=C3)C=NN4

> <PUBCHEM_CACTVS_TPSA>
96.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  14  8
10  18  8
12  15  8
13  16  8
15  16  8
17  21  8
17  23  8
18  25  8
20  21  8
20  22  8
22  24  8
22  28  8
23  24  8
25  27  8
3  14  8
3  27  8
4  20  8
4  5  8
5  28  8
7  12  8
7  9  8
9  13  8

$$$$