51409437
  -OEChem-04242421302D

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    6.6246   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246   -2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7818   -5.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    2.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2546   -3.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7540   -5.7283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    2.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914    2.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -4.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    4.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    5.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    5.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 30  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51409437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAwAAAABYAAAAAB8AAAHgQQAAAACAzl0AawxYPABEiIAK1S0ACCCAAlKhAIiJ2ObMgOZjLktbuXOSjk1hH46Ye/2SKAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-furylmethyl)-2-[(2S)-2-(2-furyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-furanylmethyl)-2-[(2S)-2-(2-furanyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(furan-2-ylmethyl)-2-[(2<I>S</I>)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(furan-2-ylmethyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(furan-2-ylmethyl)-2-[(2S)-2-(furan-2-yl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-furfuryl)-2-[(2S)-2-(2-furyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O4S/c23-19(21-12-14-5-3-9-25-14)13-22-15-6-1-2-8-17(15)27-18(11-20(22)24)16-7-4-10-26-16/h1-10,18H,11-13H2,(H,21,23)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LLXMUCGFMCWUAZ-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
382.09872823

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
382.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=CO3)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=CO3)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.09872823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  12  8
10  15  8
12  16  8
14  18  8
15  19  8
16  20  8
18  21  8
19  20  8
2  14  8
2  23  8
21  23  8
24  25  8
25  26  8
26  27  8
5  24  8
5  27  8
8  28  5

$$$$