58715594
  -OEChem-04262402452D

 60 62  0     1  0  0  0  0  0999 V2000
    6.2669    5.2832    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -3.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -4.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    1.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -1.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    1.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    0.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8786    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   -3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491   -2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610   -2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -3.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -3.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    3.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036    4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070   -3.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    0.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    0.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -0.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886   -0.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    1.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -1.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    0.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -2.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    3.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    2.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -2.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813    3.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408    3.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -4.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -5.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102   -4.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    4.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    4.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -5.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -5.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375   -4.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781   -3.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3646   -3.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358   -2.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -2.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -3.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -3.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 20  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  1  0  0  0  0
  4 31  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  6 32  1  0  0  0  0
  7 23  2  0  0  0  0
  9  8  1  1  0  0  0
  8 22  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  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  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58715594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAAHgAwAAAADCzDmAYyBoLABACIAqFSEAKCCAAgIAAAiIFOiMgNJzKEsR6EMCIl1hWKqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-iodo-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-iodo-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-iodo-<I>N</I>-[(7<I>S</I>)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]butanamide

> <PUBCHEM_IUPAC_NAME>
4-iodo-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-iodanyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-iodo-N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28INO6/c1-29-19-10-8-15-16(13-18(19)27)17(26-21(28)6-5-11-25)9-7-14-12-20(30-2)23(31-3)24(32-4)22(14)15/h8,10,12-13,17H,5-7,9,11H2,1-4H3,(H,26,28)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LYTCBECNOXHBDG-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
553.09614

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28INO6

> <PUBCHEM_MOLECULAR_WEIGHT>
553.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CCCI

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CCCI

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
553.09614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
12  15  8
12  18  8
13  14  8
13  17  8
14  16  8
15  19  8
16  20  8
17  21  8
18  23  8
19  24  8
20  21  8
23  26  8
24  26  8
9  8  5

$$$$