68502516
  -OEChem-05142413092D

 55 60  0     1  0  0  0  0  0999 V2000
    3.8047   -5.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -5.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    3.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5173    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    2.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    2.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    3.5759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.6513    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5000   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    5.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    2.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -3.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -6.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -6.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    5.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    6.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    5.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    3.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362    4.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0901    4.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 30  1  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  2  0  0  0  0
  8 26  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68502516

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAA8eIEAAAAAAFix/gAAHgAIAAAADCzBngc+zrMIFACiAzRnRACSjCQxsiAY2CA+/JgdZuLE8du0tCpmyBnO6Aew0KMOAEAAAgAAQAAAgQCEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-N-methyl-4,5,6,7-tetrahydroindazol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-N-methyl-4,5,6,7-tetrahydroindazol-5-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-<I>N</I>-methyl-4,5,6,7-tetrahydroindazol-5-amine

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-N-methyl-4,5,6,7-tetrahydroindazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-N-methyl-4,5,6,7-tetrahydroindazol-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-benzodioxol-5-yl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N5O3/c1-28(17-4-7-21-22(12-17)32-14-31-21)16-3-5-18-15(11-16)13-29(27-18)20-9-10-25-19-6-8-23(30-2)26-24(19)20/h4,6-10,12-13,16H,3,5,11,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LHFMWCOYUITPIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
429.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCC2=NN(C=C2C1)C3=C4C(=NC=C3)C=CC(=N4)OC)C5=CC6=C(C=C5)OCO6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CCC2=NN(C=C2C1)C3=C4C(=NC=C3)C=CC(=N4)OC)C5=CC6=C(C=C5)OCO6

> <PUBCHEM_CACTVS_TPSA>
74.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  14  8
13  15  8
16  19  8
16  20  8
18  23  8
18  25  8
19  21  8
20  22  8
21  24  8
22  24  8
23  26  8
25  28  8
26  29  8
29  31  8
30  31  8
9  4  3
5  15  8
5  6  8
6  14  8
7  23  8
7  30  8
8  26  8
8  28  8

$$$$