3032792
 OpenBabel05082101102D

 42 42  0  0  0  0  0  0  0  0999 V2000
   10.6603   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3032792

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
434

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAACAihkAIzyILABACMACRCWACCAAAhAgkIiAAAdImIYCLAkZGcIAhokQJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[[2-[[(ethoxycarbonylamino)-sulfanylidenemethyl]amino]anilino]-sulfanylidenemethyl]carbamic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl <I>N</I>-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

>  <PUBCHEM_IUPAC_NAME>
ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[2-(carbethoxythiocarbamoylamino)phenyl]thiocarbamoyl]carbamic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)

>  <PUBCHEM_IUPAC_INCHIKEY>
YFNCATAIYKQPOO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
370.076947

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H18N4O4S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
370.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
165

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.076947

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$
