71056793
  -OEChem-05102406132D

 51 53  0     1  0  0  0  0  0999 V2000
    5.3788   -1.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -2.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -1.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    2.8868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    0.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8786    1.9858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2551    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610   -0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640   -0.6003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    2.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    2.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607    0.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -1.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    2.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -0.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -1.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940    3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    2.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -2.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -3.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102   -2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -3.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -3.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375   -2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781   -2.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3646   -1.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358   -0.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -0.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -1.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -1.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71056793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAAHgAQAAAADSzBmAYyBoBABACIAqBSAAKCCAAgIAAAiIBGiMgNJyKEsR6AMCIl0BUKqYeQ8P0OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
(12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>a</I><I>S</I>)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12<I>a</I>-tetrahydro-5<I>H</I>-benzo[a]heptalen-9-one

> <PUBCHEM_IUPAC_NAME>
(12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12aS)-7-azanyl-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO5/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h8-10,12,14H,5-7,21H2,1-4H3/t12-,14?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DCLADGHFCMPYOC-NBFOIZRFSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
359.17327290

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CCC2C(=CC1=O)C(CCC3=CC(=C(C(=C23)OC)OC)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC[C@H]2C(=CC1=O)C(CCC3=CC(=C(C(=C23)OC)OC)OC)N

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.17327290

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
10  15  8
13  17  8
15  19  8
17  20  8
19  20  8
8  6  3
7  27  6

$$$$