19675364
  -OEChem-05132419342D

 53 55  0     1  0  0  0  0  0999 V2000
    4.6783   -1.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.0972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.0972    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -1.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -2.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -3.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -4.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -3.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -2.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    4.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    4.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    3.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  2  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  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 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19675364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADCjh2AYziYLABAiMAiDSSACDAIBlCBkIiJEITMiIJjrgtZmGMYhu0ANo6WeYyOCOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(1-phenylpropylamino)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-phenylpropylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O2S2/c1-3-16(14-10-6-5-7-11-14)22-21(26)23-19-18(20(24)25-4-2)15-12-8-9-13-17(15)27-19/h5-7,10-11,16H,3-4,8-9,12-13H2,1-2H3,(H2,22,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CPHLIFBNCLCHLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
402.14357042

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC=CC=C1)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=CC=C1)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.14357042

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
1  14  8
10  12  8
10  13  8
13  14  8
15  17  3
19  21  8
19  22  8
21  24  8
22  25  8
24  26  8
25  26  8

$$$$