639288
  -OEChem-09292123562D

 52 56  0     1  0  0  0  0  0999 V2000
    8.0819   -1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819    0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    3.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -2.2403    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6698   -2.7611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4519   -3.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    0.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587   -3.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -4.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683   -3.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -2.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -2.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -2.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -3.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -4.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -4.4872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -0.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -1.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   -1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    0.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046    1.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    2.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580   -2.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980   -2.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980    1.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    1.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    4.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    4.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  6  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  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
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
639288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFjxVAAAHgAAAAAADCzBmAYyBsMABACAAiBCAACCCAAgIAAIiAAOjIgNJiKEsRuEMCpkwBGKqAeQwPAO4AADAAAQQADAAAYAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

> <PUBCHEM_IUPAC_CAS_NAME>
(13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(13<I>a</I><I>R</I>)-2,3,6-trimethoxy-9,11,12,13,13<I>a</I>,14-hexahydrophenanthro[9,10-f]indolizine

> <PUBCHEM_IUPAC_NAME>
(13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthr[9,10-f]indolizine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NCVWJDISIZHFQS-CQSZACIVSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
363.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(CC4CCCN4C3)C5=CC(=C(C=C52)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC

> <PUBCHEM_CACTVS_TPSA>
30.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.18344366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  12  8
11  13  8
12  14  8
13  15  8
13  17  8
14  16  8
14  18  8
15  16  8
15  19  8
16  20  8
17  21  8
18  23  8
19  22  8
20  24  8
21  22  8
23  24  8
5  28  6

$$$$
