68236399
  -OEChem-05042400572D

 51 54  0     1  0  0  0  0  0999 V2000
    2.0000   -0.0490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -3.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    2.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    1.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    3.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    4.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    3.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    2.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670   -3.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780   -2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -1.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  7 44  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68236399

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFgB8AAAHwAQAAAADIjBngw/0LfMGACoAzV3dACCgCk3AqAJ2CG4ZNiIaPrA3fGUJQholwLIyacciMCOgAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluoro-phenyl]-6-methyl-pyrrolo[1,2-c]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-6-methyl-3-pyrrolo[1,2-c]pyrimidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(2-amino-1,4-dimethyl-6-oxo-5<I>H</I>-pyrimidin-4-yl)-4-fluorophenyl]-6-methylpyrrolo[1,2-c]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-6-methylpyrrolo[1,2-c]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(2-azanyl-1,4-dimethyl-6-oxidanylidene-5H-pyrimidin-4-yl)-4-fluoranyl-phenyl]-6-methyl-pyrrolo[1,2-c]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(2-amino-6-keto-1,4-dimethyl-5H-pyrimidin-4-yl)-4-fluoro-phenyl]-6-methyl-pyrrolo[1,2-c]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21FN6O2/c1-12-6-14-8-17(24-11-28(14)10-12)19(30)25-13-4-5-16(22)15(7-13)21(2)9-18(29)27(3)20(23)26-21/h4-8,10-11H,9H2,1-3H3,(H2,23,26)(H,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
KYLQHZNMDAZRCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
408.17100210

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21FN6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN2C=NC(=CC2=C1)C(=O)NC3=CC(=C(C=C3)F)C4(CC(=O)N(C(=N4)N)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN2C=NC(=CC2=C1)C(=O)NC3=CC(=C(C=C3)F)C4(CC(=O)N(C(=N4)N)C)C

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.17100210

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
12  16  8
12  17  8
16  18  8
17  19  8
18  21  8
19  21  8
22  25  8
22  27  8
24  25  8
26  27  8
26  28  8
8  22  8
8  28  8
8  29  8
9  24  8
9  29  8

$$$$