46897918
  -OEChem-05032421172D

 47 46  0     1  0  0  0  0  0999 V2000
    6.3524    5.1554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524    3.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184    3.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    5.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    1.5677    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8524    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    8.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    8.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050    1.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    2.4241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    2.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278    1.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    0.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    1.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    0.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    1.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7553    3.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    0.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    5.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214    4.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    7.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307    8.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    9.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    9.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    8.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    7.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46897918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHAQYAAAADQiBAAADAABiAAAkAQAgAAAQAAAAAAEEAAAwAAAAAAIAAAAAAAAQCAAAAAEAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethane;[(<I>E</I>)-(2-hexylcyclopentylidene)amino]thiourea

> <PUBCHEM_IUPAC_NAME>
ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethane;1-[(E)-(2-hexylcyclopentylidene)amino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H23N3S.C2H6/c1-2-3-4-5-7-10-8-6-9-11(10)14-15-12(13)16;1-2/h10H,2-9H2,1H3,(H3,13,15,16);1-2H3/b14-11+;

> <PUBCHEM_IUPAC_INCHIKEY>
LLTQKWVJATZBSY-JHGYPSGKSA-N

> <PUBCHEM_EXACT_MASS>
271.20821911

> <PUBCHEM_MOLECULAR_FORMULA>
C14H29N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
271.47

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC.CCCCCCC1CCCC1=NNC(=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC.CCCCCCC\1CCC/C1=N\NC(=S)N

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.20821911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  7  3

$$$$