20957053
  -OEChem-05142423462D

 57 60  0     1  0  0  0  0  0999 V2000
    2.8660    3.1723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9071   -2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404   -0.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867   -0.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    2.6723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    3.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8974   -1.3965    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8759   -1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1866   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2296   -2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1651   -2.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5734   -3.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5677   -3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7739   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2907   -1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4897   -1.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8965   -0.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5727   -2.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660   -3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008    0.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7681   -1.7267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8155   -2.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6910   -2.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9114    0.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3181    1.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    0.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2985    0.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2643   -4.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9834   -4.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3399   -2.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  2  0  0  0  0
  7 21  2  0  0  0  0
  8 19  2  0  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20957053

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgIYAAAADC7hmyYztJ7IFECqAqty9ACSjCslJ6AdmKE+btiMLrLFv5uGuSj03hPI6ae8yKCOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[3-(2-furyl)-1-methyl-propyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[4-(2-furanyl)butan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-<I>N</I>-[4-(furan-2-yl)butan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[4-(furan-2-yl)butan-2-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[4-(furan-2-yl)butan-2-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[6-[(2-chlorobenzyl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[3-(2-furyl)-1-methyl-propyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25ClN6O2/c1-16(8-9-18-6-4-14-32-18)26-23(31)13-12-22-28-27-21-11-10-20(29-30(21)22)25-15-17-5-2-3-7-19(17)24/h2-7,10-11,14,16H,8-9,12-13,15H2,1H3,(H,25,29)(H,26,31)

> <PUBCHEM_IUPAC_INCHIKEY>
MDIJRBIZLFDPMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
452.1727518

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25ClN6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1=CC=CO1)NC(=O)CCC2=NN=C3N2N=C(C=C3)NCC4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC1=CC=CO1)NC(=O)CCC2=NN=C3N2N=C(C=C3)NCC4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
97.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.1727518

> <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>
10  13  3
17  20  8
19  22  8
2  17  8
2  26  8
20  24  8
21  23  8
22  23  8
24  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
5  18  8
5  19  8
5  7  8
6  18  8
6  8  8
7  21  8
8  19  8

$$$$