70235359
  -OEChem-04192413122D

 48 51  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
    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
    8.9282   -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
    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
   10.4580   -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
   11.0780   -2.5490    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 22  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 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 28  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 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  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 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
70235359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <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]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]-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]pyrrolo[1,2-c]pyrimidine-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19FN6O2/c1-20(10-17(28)26(2)19(22)25-20)14-8-12(5-6-15(14)21)24-18(29)16-9-13-4-3-7-27(13)11-23-16/h3-9,11H,10H2,1-2H3,(H2,22,25)(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
SZGSWEJPNPLEQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
394.15535203

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19FN6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)NC(=O)C3=CC4=CC=CN4C=N3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)NC(=O)C3=CC4=CC=CN4C=N3)F

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.15535203

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
23  25  8
24  25  8
24  26  8
26  29  8
27  29  8
8  24  8
8  27  8
8  28  8
9  23  8
9  28  8

$$$$