3034396
  -OEChem-04252413082D

 59 62  0     1  0  0  0  0  0999 V2000
    3.6526    2.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2080   -3.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760   -2.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5747   -1.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    0.7001    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5124   -0.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962   -0.0430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3170   -0.4889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6200   -1.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6028   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9622    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    3.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1854   -3.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -3.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -0.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7292   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262   -1.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -1.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748   -1.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005    0.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    1.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780    2.2708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    2.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    2.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659   -1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230   -1.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4245   -0.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752    0.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998    0.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426   -3.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    4.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    4.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    3.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0541   -4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913   -3.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166   -2.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874   -3.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632   -3.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 23  1  0  0  0  0
  3 29  1  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 43  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  1  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  1  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFix8AAAHgAQAAAADSzhngYyzvPJlACoAyTyTACCiCAhIiAImSE+bNgMZvLEsZuUMChm0BnI6Ie42eOegAAAAgAKAAAAAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxy-2-propenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-2-[(2<I>S</I>,3<I>S</I>,12<I>b</I><I>S</I>)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12<I>b</I>-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydropyrido[2,1-a]beta-carbolin-2-yl]-3-methoxy-acrylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LELBFTMXCIIKKX-QVRQZEMUSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
398.22055744

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
63.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.22055744

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  14  8
14  18  8
18  19  8
18  21  8
19  24  8
21  25  8
24  26  8
25  26  8
6  12  8
6  19  8
7  30  6
8  16  5
9  17  5

$$$$