4301635
  -OEChem-05142409452D

 55 58  0     0  0  0  0  0  0999 V2000
   10.8356   -1.8158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794    0.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -1.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -1.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3356    0.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7216   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9591   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3356    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820   -2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9496   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7186   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4891   -2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4868   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7695    1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6730   -0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -0.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    0.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -2.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -1.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -1.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -0.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    0.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    0.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270   -2.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0805    0.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441   -2.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9396   -2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3877    1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8580   -1.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2647   -0.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4880    0.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7184    2.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569    2.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6939    1.7528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  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  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 26  2  3  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
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 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4301635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciECOEAACQAAEAQAgAASAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-ethylidene-8-methyl-N-[2-(1-pyrrolidinyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-ethylidene-8-methyl-<I>N</I>-(2-pyrrolidin-1-ylethyl)-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-ethylidene-8-methyl-N-(2-pyrrolidinoethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3OS/c1-3-19-18-14-16(2)6-8-21(18)28-22-9-7-17(15-20(22)25-19)23(27)24-10-13-26-11-4-5-12-26/h3,6-9,14-15,25H,4-5,10-13H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QPGLSSAFKKKAAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
393.18748367

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCCN4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCCN4CCCC4

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.18748367

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  19  8
14  15  8
14  16  8
16  21  8
17  20  8
17  22  8
18  26  1
19  21  8
20  24  8
22  23  8
23  25  8
24  25  8

$$$$