12583789
  -OEChem-04252421112D

 37 40  0     0  0  0  0  0  0999 V2000
    2.0000   -1.2690    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798   -1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    1.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -0.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301   -3.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    3.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -1.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -3.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689    3.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12583789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAEAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgBAAAABrAzBngQ8wLMMGACoA7R3RACCgCA3AiQI2CG4ZPgIIPLA1bGEIQhggADIy5cYicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-bromo-1-(2-pyridyl)indolizin-3-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[6-bromo-1-(2-pyridinyl)-3-indolizinyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6-bromo-1-pyridin-2-ylindolizin-3-yl)-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
(6-bromo-1-pyridin-2-ylindolizin-3-yl)-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6-bromanyl-1-pyridin-2-yl-indolizin-3-yl)-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-bromo-1-(2-pyridyl)indolizin-3-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H13BrN2O/c21-15-9-10-18-16(17-8-4-5-11-22-17)12-19(23(18)13-15)20(24)14-6-2-1-3-7-14/h1-13H

> <PUBCHEM_IUPAC_INCHIKEY>
KEFVILGOXXSSQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
376.02113

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13BrN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
377.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=CC(=C3N2C=C(C=C3)Br)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=CC(=C3N2C=C(C=C3)Br)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
34.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.02113

> <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  14  8
11  16  8
13  14  8
15  17  8
15  18  8
16  19  8
17  21  8
18  22  8
19  23  8
20  23  8
21  24  8
22  24  8
3  10  8
3  5  8
3  7  8
4  11  8
4  20  8
5  6  8
5  9  8
6  8  8
7  8  8
9  13  8

$$$$