4109306
  -OEChem-05221311232D

 56 58  0     0  0  0  0  0  0999 V2000
    3.2675   -1.7326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -0.8317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    0.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9946    2.0954    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1324    0.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946    4.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    4.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913   -3.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -3.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -4.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2636    1.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    2.5293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    1.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    1.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156    2.5293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4990    0.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1576    1.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    3.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    3.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6767    3.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5047    3.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326    4.8905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    4.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    4.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3566    4.8905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252    1.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    1.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679   -0.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    0.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    1.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    1.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -1.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    2.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    1.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -0.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096   -3.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -3.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -4.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912   -4.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 49  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4109306

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEAAAAAAAAAAAAAAAAASAAAAAwAAAABYAAAAABwAAAHgYQAAAACA7hkCYxxIPABECMAKxSwACCCAAlJwkIiIGObsiOJjLF97vHOSjs0BPY6aeYEQIAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(azepan-1-ium-1-yl)propyl]-3-(2-chlorophenyl)-1-(2-furylmethyl)thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(1-azepan-1-iumyl)propyl]-3-(2-chlorophenyl)-1-(2-furanylmethyl)thiourea

> <PUBCHEM_IUPAC_NAME>
1-[3-(azepan-1-ium-1-yl)propyl]-3-(2-chlorophenyl)-1-(furan-2-ylmethyl)thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(azepan-1-ium-1-yl)propyl]-3-(2-chlorophenyl)-1-(furan-2-ylmethyl)thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(azepan-1-ium-1-yl)propyl]-3-(2-chlorophenyl)-1-(2-furfuryl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28ClN3OS/c22-19-10-3-4-11-20(19)23-21(27)25(17-18-9-7-16-26-18)15-8-14-24-12-5-1-2-6-13-24/h3-4,7,9-11,16H,1-2,5-6,8,12-15,17H2,(H,23,27)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
HFRDDNQFXYMVNB-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
406.171986

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29ClN3OS+

> <PUBCHEM_MOLECULAR_WEIGHT>
406.99246

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC[NH+](CC1)CCCN(CC2=CC=CO2)C(=S)NC3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC[NH+](CC1)CCCN(CC2=CC=CO2)C(=S)NC3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
64.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.171986

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  19  8
19  21  8
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
3  18  8
3  22  8

$$$$