7109278
  -OEChem-04262414552D

 47 49  0     0  0  0  0  0  0999 V2000
    4.6783   -1.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.9774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3819   -2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.2235    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  2  0  0  0  0
  4 20  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8 18  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  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 35  1  0  0  0  0
 14 36  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7109278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADACB2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrg9ZmEMYhswQNo6eeYyPCOwAAAAAAAAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamothioylcarbamoyl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylcarbamoyl]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylcarbamoyl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[(3-aminocarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylcarbamoyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)thiocarbamoylcarbamoyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O4S2/c1-26-18(25)11-8-6-10(7-9-11)16(24)21-19(27)22-17-14(15(20)23)12-4-2-3-5-13(12)28-17/h6-9H,2-5H2,1H3,(H2,20,23)(H2,21,22,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RTZXLUDWBXHPLG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
417.08169844

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.08169844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8

$$$$