60107094
  -OEChem-05102418382D

 32 34  0     0  0  0  0  0  0999 V2000
    4.3211   -0.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -2.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    1.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    1.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279    0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -0.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4179   -3.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524   -2.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -2.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60107094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAAAAAADAzBngY+xrMMHACoA7R3RACCiCA3IiAI2CG+bNgMJvLEtbuEMShkwBHI6Yea2fOeAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
indolizin-3-yl-(3-methoxyphenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
3-indolizinyl-(3-methoxyphenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
indolizin-3-yl-(3-methoxyphenyl)methanone

> <PUBCHEM_IUPAC_NAME>
indolizin-3-yl-(3-methoxyphenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
indolizin-3-yl-(3-methoxyphenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indolizin-3-yl-(3-methoxyphenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO2/c1-19-14-7-4-5-12(11-14)16(18)15-9-8-13-6-2-3-10-17(13)15/h2-11H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VLTXYGMOHWTQKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
251.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
251.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C(=O)C2=CC=C3N2C=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C(=O)C2=CC=C3N2C=CC=C3

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
10  15  8
11  13  8
12  13  8
14  16  8
15  17  8
16  18  8
17  18  8
3  4  8
3  5  8
3  9  8
4  6  8
5  11  8
5  7  8
6  7  8
9  12  8

$$$$