450692
  -OEChem-04272401132D

 54 56  0     1  0  0  0  0  0999 V2000
    5.9713   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6547   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5002   -2.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5977    3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    2.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    1.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4710    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6718   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8850   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3994   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -1.5476    0.0000 C  -1  0  0  0  0  0  0  0  0  0  0  0
    5.8549    1.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    1.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    1.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    0.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811    1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    1.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -1.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -1.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    4.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976    4.5651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080    3.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -3.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -3.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027   -3.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1275   -4.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300   -3.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6706   -2.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570   -1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1283   -1.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -2.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -1.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  8  7  1  1  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  ISO  1  29  11
M  END
> <PUBCHEM_COMPOUND_CID>
450692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAAHgAQAAAADCzBmAYyBoLABACIAqFSEAKCCAAgIAAAiIBOiMgNJyKEsR6EMCIl1hWKqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(7S)-1,2,3-trimethoxy-10-(111C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(7S)-1,2,3-trimethoxy-10-(111C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(7<I>S</I>)-1,2,3-trimethoxy-10-(1<SUP>11</SUP>C)methoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(7S)-1,2,3-trimethoxy-10-(111C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(7S)-1,2,3-trimethoxy-10-(111C)methoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(7S)-9-keto-1,2,3-trimethoxy-10-(111C)methoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1/i2-1

> <PUBCHEM_IUPAC_INCHIKEY>
IAKHMKGGTNLKSZ-YHKMRCRZSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
398.1796201

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
398.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O[11CH3])OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.1796201

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  17  8
12  13  8
12  16  8
13  15  8
14  18  8
15  19  8
16  20  8
17  21  8
18  23  8
19  20  8
21  24  8
23  24  8
8  7  5

$$$$