64542883
  -OEChem-04232416062D

 41 43  0     1  0  0  0  0  0999 V2000
    7.7698   -0.9562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    1.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554    0.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360    1.5688    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9328    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7274    2.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5860    2.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    1.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -0.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -3.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453    2.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3787    2.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    2.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312    2.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530   -0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -2.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -3.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946    2.0842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438    2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602    3.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 26  1  0  0  0  0
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 12 20  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64542883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAABIAAAAABwAAAHgQQAAAADCzl3gayh5LIFAikAyRiRACC+KBhKjgIiLQ+rJgNZqKksRuWOCrl0BGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-4-yl]-N-ethyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-thiazolyl]-N-ethylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-7-yl)-1,3-thiazol-4-yl]-<I>N</I>-ethylethanamine

> <PUBCHEM_IUPAC_NAME>
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-4-yl]-N-ethylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-4-yl]-N-ethyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-4-yl]ethyl-ethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O2S/c1-3-17-11(2)13-10-21-16(18-13)12-5-6-14-15(9-12)20-8-4-7-19-14/h5-6,9-11,17H,3-4,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NNOGWFOLZVHNDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
304.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(C)C1=CSC(=N1)C2=CC3=C(C=C2)OCCCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(C)C1=CSC(=N1)C2=CC3=C(C=C2)OCCCO3

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1  14  8
1  18  8
10  12  8
10  16  8
12  20  8
19  20  8
5  14  8
5  7  8
6  15  3
7  18  8
9  16  8
9  19  8

$$$$