3610114
  -OEChem-04262403022D

 38 41  0     0  0  0  0  0  0999 V2000
    5.6034   -2.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -0.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -1.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424    2.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8344    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    0.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -1.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019    2.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3678    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    3.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806    2.6308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849    2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    2.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    1.6293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -3.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -0.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -3.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3610114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix9AAAHgAAAAAADAyBngQ30PcMGACoA6RzZACCgCk3AqAJ2CG4ZNiIKPrA3fGEJYhogALIyecci8C+AAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-benzoylpyrrolo[1,2-c]quinazolin-1-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-benzoyl-1-pyrrolo[1,2-c]quinazolinyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-benzoylpyrrolo[1,2-c]quinazolin-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(3-benzoylpyrrolo[1,2-c]quinazolin-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(phenylcarbonyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-benzoylpyrrolo[1,2-c]quinazolin-1-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14N2O2/c1-13(23)16-11-18(20(24)14-7-3-2-4-8-14)22-12-21-17-10-6-5-9-15(17)19(16)22/h2-12H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XPDOKUVPSWWTDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
314.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C20H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C2C3=CC=CC=C3N=CN2C(=C1)C(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C2C3=CC=CC=C3N=CN2C(=C1)C(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
51.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  15  8
13  17  8
15  18  8
16  20  8
16  21  8
17  18  8
20  22  8
21  23  8
22  24  8
23  24  8
3  11  8
3  5  8
3  7  8
4  10  8
4  11  8
5  6  8
5  8  8
6  9  8
7  9  8
8  10  8
8  13  8

$$$$