41242457
  -OEChem-04262408362D

 59 61  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
   12.2619   -2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.9632    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
    4.9889    1.3901    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
   12.7619   -2.9632    0.0000 C   0  0  2  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
   13.7619   -2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.8292    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
    8.2619   -2.0972    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
   14.2619   -3.8292    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
   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
    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
    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
    6.5719    0.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -2.4263    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
   14.3445   -2.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -2.3526    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
   11.7249   -3.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519   -4.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7249   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719   -4.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -3.5192    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
   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
    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
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  2  0  0  0  0
 19  5  1  6  0  0  0
  5 23  1  0  0  0  0
  6 24  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 40  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  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  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 27  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  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
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41242457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADBSh2AIzj4LABAiMAiHSWACDCIBlKBkIiBEGTMiMJjrktZuGOajuwRNo6eeY3OLOoAAAAAAAAABAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[[4-[(1S)-1-methylpropoxy]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[[4-[(2<I>S</I>)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[[4-[(2S)-butan-2-yl]oxyphenyl]carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-[(1S)-1-methylpropoxy]benzoyl]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O4S2/c1-4-14(3)29-16-12-10-15(11-13-16)20(26)24-23(30)25-21-19(22(27)28-5-2)17-8-6-7-9-18(17)31-21/h10-14H,4-9H2,1-3H3,(H2,24,25,26,30)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PGRQQSKZFWLMLH-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
460.14904973

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
460.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)OC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)OC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.14904973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  14  8
1  16  8
12  14  8
12  15  8
15  16  8
23  28  8
23  29  8
25  30  8
25  31  8
28  30  8
29  31  8
19  5  6

$$$$