22107
  -OEChem-05042420092D

 45 47  0     1  0  0  0  0  0999 V2000
    5.2107   -1.6426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    1.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    0.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    3.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.4201    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8019   -0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    3.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -3.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -3.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046    1.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    2.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289    2.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793    1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -2.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -3.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    0.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   -1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    4.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    4.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    3.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708    3.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    4.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -4.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -2.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -4.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 22  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQAAAAADAjF2ASywYMAAAiIAiVSUACCAAAhChAIiB0IZIgIYDLgkZGUIAhghgDoyAcYiICOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME>
5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QJJXOEFWXSQISU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
326.14528450

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
326.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCN1C(=O)CC(SC2=CC=CC=C21)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCN1C(=O)CC(SC2=CC=CC=C21)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
48.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.14528450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  21  8
16  22  8
17  18  8
21  23  8
22  23  8
5  12  3
8  11  8
8  13  8

$$$$