27041791
  -OEChem-05072412562D

 50 53  0     0  0  0  0  0  0999 V2000
    3.5984   -0.4060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    2.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6482    0.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123    1.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7764    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5161   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5200   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879   -1.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2482   -0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2520   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3918   -2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2553    1.1464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541    1.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874   -0.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844   -0.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1731    2.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760    2.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    0.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064   -0.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842   -1.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778    0.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    2.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -0.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839    0.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902   -1.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    1.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    0.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -0.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718   -2.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942   -3.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0118   -2.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 27  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
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27041791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjF2ASywYPAAAiIAiVSUACCAAAlChAIiB0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[4-(m-tolyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[4-(3-methylphenyl)-1-piperazinyl]-oxomethyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[4-(3-methylphenyl)piperazine-1-carbonyl]-3,5-dihydro-2<I>H</I>-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME>
7-[4-(3-methylphenyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[4-(3-methylphenyl)piperazin-1-yl]carbonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[4-(m-tolyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O2S/c1-15-3-2-4-17(13-15)23-8-10-24(11-9-23)21(26)16-5-6-19-18(14-16)22-20(25)7-12-27-19/h2-6,13-14H,7-12H2,1H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GSYVOFNQLTZKPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
381.15109816

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SCCC(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SCCC(=O)N4

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.15109816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  14  8
11  15  8
13  16  8
13  19  8
14  17  8
15  20  8
16  18  8
17  22  8
18  21  8
19  23  8
20  22  8
21  23  8

$$$$