15811859
  -OEChem-05092405022D

 55 59  0     0  0  0  0  0  0999 V2000
    8.5655   -0.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    3.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298   -2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835   -2.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500   -0.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    2.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806    4.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    4.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    3.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -0.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365   -2.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700   -0.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700    2.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800    1.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546   -3.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -3.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -4.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771   -4.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  2  0  0  0  0
 17 37  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 28  1  0  0  0  0
 20 41  1  0  0  0  0
 21 29  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 30  1  0  0  0  0
 25 46  1  0  0  0  0
 26 31  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 33  2  0  0  0  0
 30 50  1  0  0  0  0
 31 33  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15811859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHgAAAAAADAyBngQ30LcMGACoA6RzZACCgCk3AqAJ2CG4ZNiIKPrA3fGEJYhogALIyecci8C+wAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[7-(4-methylbenzoyl)-3,6-diphenyl-pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[7-[(4-methylphenyl)-oxomethyl]-3,6-diphenyl-5-pyrrolo[1,2-c]pyrimidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[7-(4-methylbenzoyl)-3,6-diphenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[7-(4-methylbenzoyl)-3,6-diphenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[7-(4-methylphenyl)carbonyl-3,6-diphenyl-pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,6-diphenyl-7-p-toluoyl-pyrrolo[1,2-c]pyrimidin-5-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H22N2O2/c1-19-13-15-23(16-14-19)29(33)28-27(22-11-7-4-8-12-22)26(20(2)32)25-17-24(30-18-31(25)28)21-9-5-3-6-10-21/h3-18H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LGTHSRIZFYJYCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
430.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C=NC(=C3)C4=CC=CC=C4)C(=O)C)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C=NC(=C3)C4=CC=CC=C4)C(=O)C)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
51.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  13  8
15  20  8
15  21  8
16  22  8
17  23  8
18  25  8
18  26  8
20  28  8
21  29  8
22  24  8
23  24  8
25  30  8
26  31  8
27  28  8
27  29  8
3  12  8
3  6  8
3  7  8
30  33  8
31  33  8
4  12  8
4  13  8
5  7  8
5  8  8
6  10  8
6  8  8
9  16  8
9  17  8

$$$$