3551297
  -OEChem-05231305452D

 37 38  0     1  0  0  0  0  0999 V2000
    4.2839   -3.1226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9527    4.0892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -1.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.8355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8620    2.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -3.4828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4053    3.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    1.0549    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4541    2.0209    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7175    3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067    3.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    1.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210    2.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    3.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    3.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -0.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422   -0.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    1.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0148    0.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295    0.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -0.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.6439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435    1.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -4.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430    3.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6868    2.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3 16  2  3  0  0  0
  4  6  1  0  0  0  0
  4 17  2  3  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 19  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3551297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAYAAAAAAAAHAQYAAAADQiBAAABAABiAAAkAQAgAAAQAAAAAAEEAAAwAAAAAAIAAAAAAAAQCAAAAAEAgMAOAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[2-(carbamothioylhydrazono)-6-bicyclo[3.3.1]nonanylidene]amino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
[[2-(carbamothioylhydrazinylidene)-6-bicyclo[3.3.1]nonanylidene]amino]thiourea

> <PUBCHEM_IUPAC_NAME>
[[2-(carbamothioylhydrazinylidene)-6-bicyclo[3.3.1]nonanylidene]amino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[2-(carbamothioylhydrazinylidene)-6-bicyclo[3.3.1]nonanylidene]amino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[2-(thiocarbamoylhydrazono)-6-bicyclo[3.3.1]nonanylidene]amino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18N6S2/c12-10(18)16-14-8-3-1-6-5-7(8)2-4-9(6)15-17-11(13)19/h6-7H,1-5H2,(H3,12,16,18)(H3,13,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
LOWXUGWMBCGESM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
298.103437

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18N6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
298.43082

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=NNC(=S)N)C2CCC(=NNC(=S)N)C1C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=NNC(=S)N)C2CCC(=NNC(=S)N)C1C2

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.103437

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  3
3  16  1
4  17  1
9  20  3

$$$$