299664
  -OEChem-04292400012D

 51 53  0     1  0  0  0  0  0999 V2000
    5.3788   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -2.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0052    3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    2.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0080    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    1.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0607    0.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 42  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
299664

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAAHgAQCAAADCzBmAYyBoLABgCIAqFSEAKCCAAgIAAAiIBOiMgNJyKGsR6EcCMl1hWLuYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JRRUSQGIRBEMRN-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
385.15253745

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

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

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

> <PUBCHEM_CACTVS_TPSA>
94.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.15253745

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  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

$$$$
