53389329
  -OEChem-05241306002D

 41 44  0     1  0  0  0  0  0999 V2000
    9.4071   -1.1656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    1.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3410    1.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -0.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -1.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9071    1.0251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -1.1904    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0406   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062   -0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081   -0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9071    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5211    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0606   -1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2901   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -1.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -2.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -2.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -2.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -1.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -1.8751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622    1.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030   -1.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985   -2.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6381    1.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521    1.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -2.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819    0.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112   -1.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 34  1  0  0  0  0
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 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53389329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjB2AQwwYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLg1ZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-aminopyrrolidine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3-amino-1-pyrrolidinyl)-oxomethyl]-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_NAME>
3-(3-aminopyrrolidine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-azanylpyrrolidin-1-yl)carbonyl-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-aminopyrrolidine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O2S/c19-12-7-8-21(10-12)18(23)11-5-6-16-14(9-11)20-17(22)13-3-1-2-4-15(13)24-16/h1-6,9,12H,7-8,10,19H2,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
BLWRIFYNNKMGDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
339.104148

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.41148

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC1N)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC1N)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.104148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  17  8
15  16  8
16  17  8
18  19  8
18  21  8
19  22  8
21  23  8
22  24  8
23  24  8
7  5  3

$$$$