3342393
  -OEChem-04252411402D

 52 55  0     0  0  0  0  0  0999 V2000
    9.0202   -1.7610    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    0.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9541    1.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -2.4660    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4471   -1.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    0.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3690   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0864    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9212   -1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1342   -0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6737   -2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9032   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2158    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1848   -1.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -3.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -3.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   -0.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -0.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002   -2.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -1.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -2.0798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7753    0.5761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5116   -2.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5830    0.9687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2652    0.5761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5288   -2.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2680    2.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4950   -0.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   -2.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5651    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5975    3.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  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 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  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
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
3342393

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-3-(4-methylpiperazin-4-ium-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-methyl-1-piperazin-4-iumyl)-oxomethyl]-5-prop-2-enyl-6-benzo[b][1,4]benzothiazepinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methylpiperazin-4-ium-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_NAME>
3-(4-methylpiperazin-4-ium-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methylpiperazin-4-ium-1-yl)carbonyl-5-prop-2-enyl-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-3-(4-methylpiperazin-4-ium-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O2S/c1-3-10-25-18-15-16(21(26)24-13-11-23(2)12-14-24)8-9-20(18)28-19-7-5-4-6-17(19)22(25)27/h3-9,15H,1,10-14H2,2H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
WWDATGFAYIDQCQ-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
394.15892319

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N3O2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[NH+]1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[NH+]1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC=C

> <PUBCHEM_CACTVS_TPSA>
70.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.15892319

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  14  8
13  16  8
14  15  8
15  17  8
16  18  8
17  18  8
21  22  8
21  23  8
22  24  8
23  26  8
24  27  8
26  27  8

$$$$