3032915
  -OEChem-05112414062D

 30 30  0     0  0  0  0  0  0999 V2000
    3.9021    1.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.0141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858   -1.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    0.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0858    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712    0.3165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915    0.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -0.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -0.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372   -1.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1168   -1.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770    0.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    0.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858   -1.6331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7214    1.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845   -0.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3032915

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQQAAAACAjBFgQvkBbJkACkARRnZAAAgC2xEqkBUYA4cAiAaAJAmQCUAAAIkAJAQCEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(1H-imidazol-5-yl)butyl]-3-methyl-thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(1<I>H</I>-imidazol-5-yl)butyl]-3-methylthiourea

> <PUBCHEM_IUPAC_NAME>
1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(1H-imidazol-5-yl)butyl]-3-methyl-thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(1H-imidazol-5-yl)butyl]-3-methyl-thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
HXRBAVXGYZUSED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
212.10956770

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
212.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=S)NCCCCC1=CN=CN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=S)NCCCCC1=CN=CN1

> <PUBCHEM_CACTVS_TPSA>
84.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.10956770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  11  8
3  10  8
3  13  8
4  11  8
4  13  8

$$$$