46843859
  -OEChem-05082402262D

 43 46  0     1  0  0  0  0  0999 V2000
    5.3021   -2.2364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -2.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    0.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021    0.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    3.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -2.0139    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8933   -1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840   -1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -2.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -3.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840   -0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840   -1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141    2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -3.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    3.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -2.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -0.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -1.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960    0.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    1.5063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708    0.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708   -2.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502   -3.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4197   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4197   -1.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    2.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -3.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    3.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    1.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    4.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 25  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
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 16 21  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46843859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAABYAAAAAB0AAAHgQQAAAADAzl2AawxYNABEiIAq1S0ACCCAAlKhAIiB0ObMgMJjLktZuGOSjk1hHo6Ye/yCCOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(4-aminophenyl)methyl]-2-(2-furyl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(4-aminophenyl)methyl]-2-(2-furanyl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(4-aminophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME>
5-[(4-aminophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(4-aminophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-aminobenzyl)-2-(2-furyl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O2S/c21-15-9-7-14(8-10-15)13-22-16-4-1-2-6-18(16)25-19(12-20(22)23)17-5-3-11-24-17/h1-11,19H,12-13,21H2

> <PUBCHEM_IUPAC_INCHIKEY>
YYDMDZUGFCWZKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
350.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(SC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)N)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(SC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)N)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
84.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
12  16  8
13  19  8
13  20  8
14  17  8
15  18  8
16  21  8
17  18  8
19  23  8
2  12  8
2  22  8
20  24  8
21  22  8
23  25  8
24  25  8
6  12  3
8  11  8
8  14  8

$$$$