4127801
  -OEChem-05201301202D

 64 63  0     0  0  0  0  0  0999 V2000
    8.0622    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4965    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8765    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  4 54  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 27  3  0  0  0  0
  7 28  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 26  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4127801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQAAAACADFwASCAAPAAAgcBAEQEAAAAABAABkAAIAIAAAAgAIAgAAEAAAAFgCAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] N-dodecylcarbamodithioate

> <PUBCHEM_IUPAC_CAS_NAME>
N-dodecylcarbamodithioic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME>
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] N-dodecylcarbamodithioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] N-dodecylcarbamodithioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-laurylcarbamodithioic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36N4OS2/c1-2-3-4-5-6-7-8-9-10-11-16-24-21(27)28-19-20(26)25(17-12-14-22)18-13-15-23/h2-13,16-19H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
SFQMFWURNXPDIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
424.233054

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36N4OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
424.66674

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCNC(=S)SCC(=O)N(CCC#N)CCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCNC(=S)SCC(=O)N(CCC#N)CCC#N

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.233054

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$