16555777
  -OEChem-05211316102D

 50 53  0     0  0  0  0  0  0999 V2000
    9.5639    4.4409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    4.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    2.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -1.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -3.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228    1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270    2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    0.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    2.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    4.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2747    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9176    4.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854    4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -4.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270    3.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270    0.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    1.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5428    1.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    2.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566   -0.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    2.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    1.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036    2.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250    5.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6888    2.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    5.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   -1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -4.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -5.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -5.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677   -4.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -3.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5 25  1  0  0  0  0
  5 43  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  2  0  0  0  0
  7 25  2  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16555777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHwAYAAAADAzBngw/0LduGACoA7R3ZACSgCk3AqAN2CG4ZNiIKPLA3fGEJQhoiALIyacYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-methyl-indolizin-3-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[1-[(E)-[(4,6-dimethyl-2-pyrimidinyl)hydrazinylidene]methyl]-2-methyl-3-indolizinyl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_NAME>
[1-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylindolizin-3-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-indolizin-3-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-methyl-indolizin-3-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20FN5O/c1-14-12-15(2)27-23(26-14)28-25-13-19-16(3)21(29-11-5-4-6-20(19)29)22(30)17-7-9-18(24)10-8-17/h4-13H,1-3H3,(H,26,27,28)/b25-13+

> <PUBCHEM_IUPAC_INCHIKEY>
IVBWVVZQOOMGEN-DHRITJCHSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
401.165189

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20FN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
401.436203

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC(=N1)NN=CC2=C3C=CC=CN3C(=C2C)C(=O)C4=CC=C(C=C4)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC(=N1)N/N=C/C2=C3C=CC=CN3C(=C2C)C(=O)C4=CC=C(C=C4)F)C

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.165189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  17  8
13  18  8
17  18  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
26  28  8
27  28  8
3  12  8
3  8  8
3  9  8
6  25  8
6  26  8
7  25  8
7  27  8
8  10  8
9  11  8
9  13  8

$$$$