4415447
  -OEChem-05102423382D

 31 31  0     0  0  0  0  0  0999 V2000
    3.5878   -2.6581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.3807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -3.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -3.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -1.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -1.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -4.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -4.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -4.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    3.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    1.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    5.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4415447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQYAAAADADF2ASzAYLiAAiMAiFSEACDAIAkCBtWqJkIBMiIIDKglRGAAQBwkAIoiYcYCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-3-[[(5-ethyl-3-thiophenyl)-oxomethyl]amino]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_NAME>
1-ethyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-3-[(5-ethylthiophen-3-yl)carbonylamino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N3OS2/c1-3-8-5-7(6-16-8)9(14)12-13-10(15)11-4-2/h5-6H,3-4H2,1-2H3,(H,12,14)(H2,11,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
IEIMGFBDHWFJPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
257.06565446

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
257.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=CS1)C(=O)NNC(=S)NCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=CS1)C(=O)NNC(=S)NCC

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.06565446

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  11  8
1  7  8
7  10  8
9  10  8
9  11  8

$$$$