17177637
  -OEChem-05062400282D

 52 54  0     0  0  0  0  0  0999 V2000
    4.6783   -1.2307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -3.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -3.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -2.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    2.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    3.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    3.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  2  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  2  0  0  0  0
  5 27  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  1  0  0  0  0
  7 27  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17177637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADQCB2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmEMYhuwQNo6eeYyOCOwAAAAAAAAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[(4-isopropylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[[oxo-(4-propan-2-ylphenyl)methyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[(4-propan-2-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[(4-propan-2-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[(4-propan-2-ylphenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(cumoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O3S2/c1-12(2)13-8-10-14(11-9-13)18(24)22-21(27)23-19-17(20(25)26-3)15-6-4-5-7-16(15)28-19/h8-12H,4-7H2,1-3H3,(H2,22,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CLPQZCIGLVMFAP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
416.12283498

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
416.6

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

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

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.12283498

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  15  8
11  13  8
11  14  8
14  15  8
19  23  8
19  24  8
22  25  8
22  26  8
23  25  8
24  26  8

$$$$