67249263
  -OEChem-05122406122D

 48 51  0     0  0  0  0  0  0999 V2000
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    4.0160    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3260   -0.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0110   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6504    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0315   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9800   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6520   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2854    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6294   -1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2627    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9347   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147   -2.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -1.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -2.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    1.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126   -2.2767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8352    0.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238    1.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4782   -1.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2372   -1.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.2332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5834   -2.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -1.9643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0460   -1.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4520    0.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407   -0.2525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
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 21 23  1  0  0  0  0
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 22 41  1  0  0  0  0
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 23 42  1  0  0  0  0
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 25 27  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67249263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFgB8AAAHgAACAAADAzhngY+zrMMHgCoAzT3TACCiCAxIiAI2CE+bNgMJvLEsZuGeCjmwBnI+Qe42fOeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 8-benzyloxy-1-hydroxy-3,4-dihydropyrido[1,2-a]indole-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-8-phenylmethoxy-3,4-dihydropyrido[1,2-a]indole-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-hydroxy-8-phenylmethoxy-3,4-dihydropyrido[1,2-a]indole-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-hydroxy-8-phenylmethoxy-3,4-dihydropyrido[1,2-a]indole-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-oxidanyl-8-phenylmethoxy-3,4-dihydropyrido[1,2-a]indole-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-benzoxy-1-hydroxy-3,4-dihydropyrid[1,2-a]indole-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21NO4/c1-2-26-22(25)18-8-9-20-19(21(18)24)13-16-12-17(10-11-23(16)20)27-14-15-6-4-3-5-7-15/h3-7,10-13,24H,2,8-9,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DFXDAJMMFBWYBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
363.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C2=C(CC1)N3C=CC(=CC3=C2)OCC4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C2=C(CC1)N3C=CC(=CC3=C2)OCC4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.14705815

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
14  17  8
15  16  8
16  17  8
21  22  8
21  23  8
22  25  8
23  26  8
25  27  8
26  27  8
5  10  8
5  14  8
5  6  8
6  8  8
8  12  8

$$$$