3808625
  -OEChem-05122415452D

 58 60  0     0  0  0  0  0  0999 V2000
    4.6783   -1.5359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.4632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -3.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819   -2.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -1.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6419   -3.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -4.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -3.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -1.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6419   -1.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.8662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.8662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    3.8773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    3.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    3.0492    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 25  2  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  5 28  2  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  6 48  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  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 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3808625

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADgCh2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGMYhuwQNo6eeYyOCPwAAAAAAAAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[(4-<I>tert</I>-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[(4-tert-butylphenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-tert-butylbenzoyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O3S2/c1-5-28-21(27)18-16-8-6-7-9-17(16)30-20(18)25-22(29)24-19(26)14-10-12-15(13-11-14)23(2,3)4/h10-13H,5-9H2,1-4H3,(H2,24,25,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
UPTFSSJRMKXPAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
444.15413511

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
444.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=C(C=C3)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=C(C=C3)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.15413511

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
17  22  8
17  23  8
22  26  8
23  27  8
24  26  8
24  27  8

$$$$