69413925
  -OEChem-05062419332D

 56 59  0     0  0  0  0  0  0999 V2000
    3.9514    1.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8522   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475   -1.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475   -1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625   -2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384   -0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201   -1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565   -0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324   -2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8748   -1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5241   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5015   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1735   -2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8068   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1508   -2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7842   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4562   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -3.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925   -2.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -2.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235   -3.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -0.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -1.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    0.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3340   -3.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452    0.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566   -0.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660   -2.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    1.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    3.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    2.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    0.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    0.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9996   -2.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7586   -2.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9842   -3.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3902   -0.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5674   -2.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9735   -0.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0621   -1.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  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 30  1  0  0  0  0
  6 31  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 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  2  3  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69413925

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB8AAAHgAAAAAADEzhngY+zrMMHACoAzT3TACCiCAxIiAI2CA+bNgMJuLEsZuGOCjmwBnI6QeQwPAOAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 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 tert-butyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 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 tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27NO3/c1-25(2,3)29-24(27)14-19-10-7-11-23-22(19)16-20-15-21(12-13-26(20)23)28-17-18-8-5-4-6-9-18/h4-6,8-9,12-16H,7,10-11,17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JNXGWKLZCVCQHA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
389.19909372

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

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

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

> <PUBCHEM_CACTVS_TPSA>
39.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.19909372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  14  1
11  12  8
11  15  8
13  17  8
15  16  8
16  17  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
4  11  8
4  13  8
4  5  8
5  7  8
7  12  8

$$$$