4661806
  -OEChem-05132421512D

 57 60  0     0  0  0  0  0  0999 V2000
   10.8623   -1.1013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061    1.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7962    1.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -1.2094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2892   -0.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3623    1.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7483    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2087   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3623    1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9858    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7632   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9763    0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5158   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7453   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5135   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -0.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -1.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -1.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -2.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -1.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -3.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -3.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -3.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -0.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -1.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -1.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    0.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    0.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248   -1.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173    1.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7582   -1.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4846    2.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    1.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537   -1.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0040    2.4673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8410    3.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    3.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1072    1.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3708   -1.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370    0.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9663   -1.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 45  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4661806

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-6-oxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-6-oxo-N-[3-(1-pyrrolidin-1-iumyl)propyl]-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethyl-6-oxo-<I>N</I>-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-ethyl-6-oxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-6-oxidanylidene-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-6-keto-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O2S/c1-2-26-19-16-17(22(27)24-12-7-15-25-13-5-6-14-25)10-11-21(19)29-20-9-4-3-8-18(20)23(26)28/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,24,27)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
KSFPVJIWLWWZME-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
410.19022332

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N3O2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
410.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCC[NH+]3CCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCC[NH+]3CCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
79.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.19022332

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
15  17  8
15  19  8
16  17  8
16  18  8
18  21  8
19  21  8
23  24  8
23  26  8
24  27  8
26  28  8
27  29  8
28  29  8

$$$$