49795319
  -OEChem-05052418312D

 45 47  0     1  0  0  0  0  0999 V2000
    2.0000   -3.8817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.1128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    0.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    3.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.3502    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4527    1.4587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1809    1.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    3.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083    2.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7254    3.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    4.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2529    4.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4062    3.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7614    4.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    1.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0646    0.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836   -0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    2.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 16 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABwAAAHgYQAAAADSrFViSx0ZLIEAisASRidACC8KlhDzkJiJQwZoiIYCLhk5GUIAholQJIyCcQgIAOAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[amino(cyclohexyl)methyl]thiazol-2-yl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[amino(cyclohexyl)methyl]-2-thiazolyl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_NAME>
1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[azanyl(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[amino(cyclohexyl)methyl]thiazol-2-yl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21ClN4OS/c18-12-7-4-8-13(9-12)20-16(23)22-17-21-14(10-24-17)15(19)11-5-2-1-3-6-11/h4,7-11,15H,1-3,5-6,19H2,(H2,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
QSJGUZXUCAPLTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
364.1124602

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
364.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C(C2=CSC(=N2)NC(=O)NC3=CC(=CC=C3)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(C2=CSC(=N2)NC(=O)NC3=CC(=CC=C3)Cl)N

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.1124602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  16  8
19  20  8
19  21  8
2  16  8
2  17  8
20  22  8
21  23  8
22  24  8
23  24  8
14  4  3
5  15  8
5  17  8

$$$$