58448949
  -OEChem-04262404582D

 49 52  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
    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
    4.5981   -0.5490    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
    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
    5.4641   -2.0490    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
    3.7320   -2.0490    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
    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
    8.0622   -3.5490    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
   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
    5.0656   -2.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.5240    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
    3.7320   -2.6690    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
    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
    8.0622   -0.9290    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
   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
   11.0780   -2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  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 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58448949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFgB8AAAHwAQAAAADIzBngw/0LdMGACoA7V3dACCgCk3AqAJ2CG4ZNiIKPrA3fGEJQhogwLIyacciMCOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-6-[2-fluoro-5-[2-oxo-2-(3-pyrrolo[1,2-c]pyrimidinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-6-[2-fluoro-5-(2-oxo-2-pyrrolo[1,2-c]pyrimidin-3-ylethyl)phenyl]-3,6-dimethyl-5<I>H</I>-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
2-amino-6-[2-fluoro-5-(2-oxo-2-pyrrolo[1,2-c]pyrimidin-3-ylethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20FN5O2/c1-21(11-19(29)26(2)20(23)25-21)15-8-13(5-6-16(15)22)9-18(28)17-10-14-4-3-7-27(14)12-24-17/h3-8,10,12H,9,11H2,1-2H3,(H2,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
REMGWYPZPSMUHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
393.16010306

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

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

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

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.16010306

> <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>
11  14  8
11  16  8
14  17  8
16  19  8
17  20  8
19  20  8
23  25  8
24  25  8
24  27  8
27  29  8
28  29  8
7  24  8
7  26  8
7  28  8
8  23  8
8  26  8
9  12  3

$$$$