51056469
  -OEChem-05082400282D

 45 48  0     0  0  0  0  0  0999 V2000
   11.1159   -2.4984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4760   -3.7596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -3.1198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    3.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334    0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    3.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653   -2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    1.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621   -2.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.6318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934    2.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722    3.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    3.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259    0.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292   -1.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  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 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 28  1  0  0  0  0
 23 39  1  0  0  0  0
 24 29  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 28 30  2  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51056469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAAAAAADAyBnhQ30LcMGACoA6RzZACCgCk3AqAJ2CG4ZNiIKPrA3fGEJYhogALIyecci8C+AAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-phenyl-7-[3-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[7-[oxo-[3-(trifluoromethyl)phenyl]methyl]-3-phenyl-5-pyrrolo[1,2-c]pyrimidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-phenyl-7-[3-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[3-phenyl-7-[3-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-phenyl-7-[3-(trifluoromethyl)phenyl]carbonyl-pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-phenyl-7-[3-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15F3N2O2/c1-14(29)18-11-21(22(30)16-8-5-9-17(10-16)23(24,25)26)28-13-27-19(12-20(18)28)15-6-3-2-4-7-15/h2-13H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LMDDWAGHRMVBMF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
408.10856221

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15F3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC(=CC=C3)C(F)(F)F)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC(=CC=C3)C(F)(F)F)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
51.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.10856221

> <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>
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  11  8
12  14  8
16  19  8
16  20  8
18  23  8
18  24  8
19  21  8
20  25  8
21  26  8
23  28  8
24  29  8
25  26  8
28  30  8
29  30  8
6  15  8
6  8  8
6  9  8
7  14  8
7  15  8
8  10  8
8  12  8
9  11  8

$$$$