5061369
  -OEChem-05052411092D

 40 40  0     0  0  0  0  0  0999 V2000
    4.5823   -3.4081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    0.6307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    5.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -4.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    4.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    3.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585    3.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570    4.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -5.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -5.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -4.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -3.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -4.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -2.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -2.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1664    5.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    5.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264    5.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    2.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -0.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    0.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 18  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5061369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQYAAAADQDF2ASzAYLiAAiMAiFSEACDAIAkCBtWqJkIBMiIIDKglRGEAQBwkAIoiYcYCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-butyl-3-[(5-isopropylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-butyl-3-[[oxo-(5-propan-2-yl-3-thiophenyl)methyl]amino]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_NAME>
1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butyl-3-[(5-propan-2-ylthiophen-3-yl)carbonylamino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-butyl-3-[(5-isopropylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21N3OS2/c1-4-5-6-14-13(18)16-15-12(17)10-7-11(9(2)3)19-8-10/h7-9H,4-6H2,1-3H3,(H,15,17)(H2,14,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
NSAJSIBOZIQZFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
299.11260465

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21N3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
299.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=S)NNC(=O)C1=CSC(=C1)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=S)NNC(=O)C1=CSC(=C1)C(C)C

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.11260465

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  8  8
14  15  8
15  16  8
8  14  8

$$$$