54782499
  -OEChem-05122417512D

 61 63  0     1  0  0  0  0  0999 V2000
    4.6783    0.5013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    3.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4260    0.0000 C   0  0  3  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
    9.7619   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4400    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
   11.2619   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -4.7561    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
    9.2619   -2.1580    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
    8.2619   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    4.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519   -3.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -4.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -4.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -0.4260    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
   11.8819   -2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -5.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -5.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -4.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -3.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -2.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -2.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -2.1580    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
   10.2988    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    0.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    4.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    5.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    4.9487    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 22  2  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5 29  2  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 43  1  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  7 58  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  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 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 23 27  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54782499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADQCB2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmEMYhu0QNo6WeYyOCOwAAAAAAAAACAAAAAAAgAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-isobutylphenyl)propanoylthiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N2O3S2/c1-14(2)13-16-9-11-17(12-10-16)15(3)21(27)25-24(30)26-22-20(23(28)29-4)18-7-5-6-8-19(18)31-22/h9-12,14-15H,5-8,13H2,1-4H3,(H2,25,26,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
OLPIETUBPFONGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
458.16978517

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
458.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.16978517

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  13  8
1  15  8
11  13  8
11  14  8
14  15  8
19  30  3
20  23  8
20  24  8
21  27  8
21  28  8
23  27  8
24  28  8

$$$$