2790
  -OEChem-05042415332D

 37 38  0     0  0  0  0  0  0999 V2000
    5.3147   -5.1012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    2.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    1.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    3.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    3.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    2.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    5.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -1.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -3.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAYQAAAADArFXiS9kJbJkAigAzRnZACCkC3xF7AJ2YA4doiIaCLhmxGUIABokAJIyCcQgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(4-chlorophenyl)methyl]-2-[3-(1H-imidazol-5-yl)propyl]isothiourea

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(4-chlorophenyl)methyl]carbamimidothioic acid 3-(1H-imidazol-5-yl)propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1<I>H</I>-imidazol-5-yl)propyl <I>N</I>&apos;-[(4-chlorophenyl)methyl]carbamimidothioate

> <PUBCHEM_IUPAC_NAME>
3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chlorobenzyl)-2-[3-(1H-imidazol-5-yl)propyl]isothiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
UCAIEVHKDLMIFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
308.0862454

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17ClN4S

> <PUBCHEM_MOLECULAR_WEIGHT>
308.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.0862454

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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
12  16  8
12  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  10  8
3  14  8
4  11  8
4  14  8

$$$$