17353743
  -OEChem-05052414262D

 57 59  0     0  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
   14.2619   -3.8292    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
    4.6318    3.0849    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
    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
    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
   11.2619   -2.0972    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
   12.7619   -2.9632    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
   15.2619   -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
    6.5719    0.1718    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
    8.0719   -0.6942    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
    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
   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
   12.1793   -3.1753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -3.5738    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
   15.2619   -4.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -3.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -3.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  2  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 40  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17353743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADASh2AIzj4LABAiMAiHSWACDCIBlKBkIiBEGTMiNJjrktZuGOajuwRNq6eeY3OLOoAAAAAAAAABAAAAAAAgAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O5S2/c1-3-28-21(26)18-16-6-4-5-7-17(16)31-20(18)24-22(30)23-19(25)14-8-10-15(11-9-14)29-13-12-27-2/h8-11H,3-7,12-13H2,1-2H3,(H2,23,24,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LGXHCMCLZNLOGD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
462.12831428

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
462.6

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

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

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.12831428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  15  8
1  17  8
13  15  8
13  16  8
16  17  8
23  24  8
23  25  8
24  27  8
25  28  8
26  27  8
26  28  8

$$$$