43955014
  -OEChem-04242403592D

 54 57  0     1  0  0  0  0  0999 V2000
    5.8127    3.5893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    4.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    4.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    4.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    0.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -0.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -5.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247   -1.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -4.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    3.3668    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4039    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5945    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5945    1.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884    3.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    5.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945    1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    5.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    5.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -4.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -5.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    3.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    2.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716   -0.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065    0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    4.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    5.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9302    3.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9302    1.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    6.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    5.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -1.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -1.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -3.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -2.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -5.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274   -6.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -6.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 23  2  0  0  0  0
  7 32  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 46  1  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 47  1  0  0  0  0
 28 31  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43955014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
849

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAwYAAABYAAAAAB0AAAHgQQAAAACAzl0AayxYPABEqIAK1S0HDCCAAlKhAIiB2ObMgMZjLktbuWOSjk1hHo6Ye/yCCAAACAAAAAAQAAAQAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-acetamidophenyl)-2-[2-(2-furyl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-acetamidophenyl)-2-[2-(2-furanyl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-acetamidophenyl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1&lambda;<SUP>6</SUP>,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-acetamidophenyl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-acetamidophenyl)-2-[2-(furan-2-yl)-1,1,4-tris(oxidanylidene)-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-acetamidophenyl)-2-[2-(2-furyl)-1,1,4-triketo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O6S/c1-15(27)24-16-8-10-17(11-9-16)25-22(28)14-26-18-5-2-3-7-20(18)33(30,31)21(13-23(26)29)19-6-4-12-32-19/h2-12,21H,13-14H2,1H3,(H,24,27)(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
XVSCYYCZIQMDDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
467.11510657

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.11510657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  16  3
13  14  8
13  18  8
14  19  8
16  20  8
18  21  8
19  22  8
2  16  8
2  25  8
20  24  8
21  22  8
24  25  8
26  27  8
26  28  8
27  30  8
28  31  8
29  30  8
29  31  8

$$$$