49790676
  -OEChem-04242422232D

 48 50  0     1  0  0  0  0  0999 V2000
    3.0194   -7.0168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    0.0220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -3.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -0.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.5168    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0194   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    5.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -6.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    5.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    5.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    6.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    6.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -3.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -2.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -3.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -2.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -3.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    4.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    3.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -1.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    3.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    3.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -4.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -4.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -5.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -5.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    5.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    4.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    7.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    6.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    7.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  2  0  0  0  0
 15 39  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49790676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADCrFXiSxkZLIEAisAyRidACC8KlhDzkJiJQ4JoiIYCKhkxGUIAAolwIIiCcQgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21ClN4OS/c21-16-8-6-15(7-9-16)12-17(22)18-13-27-20(24-18)25-19(26)23-11-10-14-4-2-1-3-5-14/h1-9,13,17H,10-12,22H2,(H2,23,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CSRQNWDWKHKLCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
400.1124602

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
400.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCNC(=O)NC2=NC(=CS2)C(CC3=CC=C(C=C3)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCNC(=O)NC2=NC(=CS2)C(CC3=CC=C(C=C3)Cl)N

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.1124602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  13  8
11  14  8
11  15  8
14  19  8
15  20  8
18  23  8
18  24  8
19  21  8
2  13  8
2  17  8
20  21  8
23  25  8
24  26  8
25  27  8
26  27  8
8  4  3
5  10  8
5  17  8

$$$$