57944098
  -OEChem-05062401172D

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    5.4447    1.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
57944098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
874

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAAHgQQAAAADCzB2AayBoLABAiIAqFSEACCCAAgIBAIiIEOiMgNJyKksRqEMCIl1hWKqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27NO5S/c1-7-14(2)25(28)26-18-10-8-15-12-20(29-3)23(30-4)24(31-5)22(15)16-9-11-21(32-6)19(27)13-17(16)18/h7,9,11-13,18H,1-2,8,10H2,3-6H3,(H,26,28)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FKWWPAIXIVPGFP-SFHVURJKSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
453.16099414

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
453.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC(=O)C(=C)C=C)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)C(=C)C=C)OC)OC

> <PUBCHEM_CACTVS_TPSA>
99.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.16099414

> <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>
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  22  8
19  20  8
21  24  8
22  24  8
8  7  5

$$$$