67249895
  -OEChem-05092408262D

 50 53  0     0  0  0  0  0  0999 V2000
   10.1745   -1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    1.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1698   -1.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8465   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8238   -1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4958   -2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4731   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1065   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7785   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585   -3.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148   -2.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -2.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -3.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -1.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    0.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564   -3.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790   -0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    0.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883   -2.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219   -2.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0809   -2.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    1.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    1.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3065   -3.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7125   -0.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8898   -2.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2958    0.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    2.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    2.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3844   -1.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  2  3  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67249895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB8AAAHgAAAAAADAzhngY+zrMMHACoAzT3TACCiCAxIiAI2CA+bNgMJuLEsZuGOCjmwBnI6QeQwPAOAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(8-benzyloxy-3,4-dihydro-2H-pyrido[1,2-a]indol-1-ylidene)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(8-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]indol-1-ylidene)acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(8-phenylmethoxy-3,4-dihydro-2<I>H</I>-pyrido[1,2-a]indol-1-ylidene)acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(8-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]indol-1-ylidene)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(8-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]indol-1-ylidene)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(8-benzoxy-3,4-dihydro-2H-pyrid[1,2-a]indol-1-ylidene)acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23NO3/c1-2-26-23(25)13-18-9-6-10-22-21(18)15-19-14-20(11-12-24(19)22)27-16-17-7-4-3-5-8-17/h3-5,7-8,11-15H,2,6,9-10,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PRAKTBGAZHHODI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
361.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C1CCCC2=C1C=C3N2C=CC(=C3)OCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C=C1CCCC2=C1C=C3N2C=CC(=C3)OCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
39.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.16779360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  1
11  12  8
11  14  8
13  17  8
14  16  8
16  17  8
20  22  8
20  23  8
22  24  8
23  25  8
24  27  8
25  27  8
4  11  8
4  13  8
4  5  8
5  7  8
7  12  8

$$$$