57944100
  -OEChem-04192413592D

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M  END
> <PUBCHEM_COMPOUND_CID>
57944100

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
920

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAAHgQQAAAADCzB2AayBoLABAqIAqFSEEDCCAAgIBAAiIEOiMgNJzKksRqEMCIl1hWKqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29NO6S/c1-7-14(2)25(28)26-18-10-8-15-12-20(30-3)23(31-4)24(32-5)22(15)16-9-11-21(33(6)29)19(27)13-17(16)18/h9,11-13,18H,2,7-8,10H2,1,3-6H3,(H,26,28)/t18-,33?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DNQXAXNGBRAENL-YFIRRCFKSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
471.17155882

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
471.6

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

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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.17155882

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1  32  3
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  22  8
19  24  8
20  21  8
22  25  8
24  25  8
9  8  5

$$$$