17178488
  -OEChem-05062401032D

 52 54  0     0  0  0  0  0  0999 V2000
    4.6783   -1.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -4.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3819   -3.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.7762    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 22  2  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 29  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  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 37  1  0  0  0  0
 14 38  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 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  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 46  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17178488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADACh2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGMYhuwQNo6eeYyPCOwAAAAAAAAACAAAAAAAgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O5S2/c1-3-28-20(26)16-14-6-4-5-7-15(14)30-18(16)23-21(29)22-17(24)12-8-10-13(11-9-12)19(25)27-2/h8-11H,3-7H2,1-2H3,(H2,22,23,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LITNIMQKPRWUML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
446.09701415

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

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

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

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.09701415

> <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  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

$$$$