16467731
  -OEChem-04262410302D

 46 48  0     0  0  0  0  0  0999 V2000
   11.2619   -3.8292    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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   -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
   10.7619   -2.9632    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
   11.2619   -2.0972    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   -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
   11.0719   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -2.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 36  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16467731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAgAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQwAAAADACj2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGMYhuwQNo6eeYyOCOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19IN2O3S2/c1-2-25-18(24)15-13-8-3-4-9-14(13)27-17(15)22-19(26)21-16(23)11-6-5-7-12(20)10-11/h5-7,10H,2-4,8-9H2,1H3,(H2,21,22,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DCGAWQRACOBBGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
513.98818

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19IN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
514.4

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

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

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.98818

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  14  8
12  15  8
15  16  8
2  14  8
2  16  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$