20956972
  -OEChem-05082405102D

 53 56  0     0  0  0  0  0  0999 V2000
   13.2990   -2.4715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744   -0.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    3.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    2.9602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207   -0.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422    0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0314   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0099   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3635   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6527   -3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3205   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742   -2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9634   -3.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392    1.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325    0.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521    1.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1348    0.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239   -0.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2601   -3.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3740   -4.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1560   -4.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5527   -3.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20956972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHwAYAAAADAjBmwwz8J/IEACqAidydACShCshAqAdmCE4ZJiIaLLAmZGUoAhgnALIyCcUgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-fluoro-4-methyl-phenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-fluoro-4-methylphenyl)-3-[6-(4-methyl-1-piperazinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-fluoro-4-methylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-(3-fluoro-4-methylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-fluoranyl-4-methyl-phenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-fluoro-4-methyl-phenyl)-3-[6-(4-methylpiperazino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24FN7O/c1-14-3-4-15(13-16(14)21)22-20(29)8-7-18-24-23-17-5-6-19(25-28(17)18)27-11-9-26(2)10-12-27/h3-6,13H,7-12H2,1-2H3,(H,22,29)

> <PUBCHEM_IUPAC_INCHIKEY>
OQTUPIWDNWCELT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
397.20263658

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24FN7O

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(=O)CCC2=NN=C3N2N=C(C=C3)N4CCN(CC4)C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC(=O)CCC2=NN=C3N2N=C(C=C3)N4CCN(CC4)C)F

> <PUBCHEM_CACTVS_TPSA>
78.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.20263658

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  16  8
16  19  8
17  19  8
23  24  8
23  25  8
24  27  8
25  28  8
26  27  8
26  28  8
5  17  8
5  18  8
5  6  8
6  14  8
7  17  8
7  8  8
8  18  8

$$$$