17373321
  -OEChem-05082406182D

 35 36  0     0  0  0  0  0  0999 V2000
    5.6859    0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -3.2161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    3.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685    4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    3.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    4.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    3.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894    1.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010    2.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    4.2773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    4.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834    2.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7701    3.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    2.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    1.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -2.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -2.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -3.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -4.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -4.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17373321

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABgAAAAAAAAAAAAAAAAAaIAAAAAAAAAAAAAAAABgAAAHgQYAAAADCjF2ASzAYLiAAiMAiFSEACDAIAkCBtWqJkIBMiIIDKglRGEAQBwkAIoiYYYAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cyclopentyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-cyclopentyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_NAME>
1-cyclopentyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclopentyl-3-[(5-methylthiophen-3-yl)carbonylamino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cyclopentyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N3OS2/c1-8-6-9(7-18-8)11(16)14-15-12(17)13-10-4-2-3-5-10/h6-7,10H,2-5H2,1H3,(H,14,16)(H2,13,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
XQRMPRPOQFNELL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
283.08130452

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
283.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CS1)C(=O)NNC(=S)NC2CCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CS1)C(=O)NNC(=S)NC2CCCC2

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.08130452

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  17  8
15  16  8
2  16  8
2  17  8

$$$$