46943750
  -OEChem-04242412552D

 48 50  0     1  0  0  0  0  0999 V2000
    7.2631    2.0022    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    1.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    4.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    3.6203    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -4.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    4.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643    3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    4.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    3.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    4.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    5.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    1.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    4.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    4.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0287    2.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7354    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    3.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 26  2  0  0  0  0
  4 10  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  5 44  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  2  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  2  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 24 27  1  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
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46943750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADSrFXiSz0ZLIEAisAyRidACC8KlhDzkJiJQwZoiIYCLhk5GUIAholQJIyCcQgMAOiAAAAAABAAAQAAAAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21ClN4OS/c1-12(2)13-7-9-14(10-8-13)23-19(26)25-20-24-17(11-27-20)18(22)15-5-3-4-6-16(15)21/h3-12,18H,22H2,1-2H3,(H2,23,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZUSNGCMKPYMDEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
400.1124602

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
400.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)NC(=O)NC2=NC(=CS2)C(C3=CC=CC=C3Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)NC(=O)NC2=NC(=CS2)C(C3=CC=CC=C3Cl)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>
13  20  8
13  21  8
14  22  8
15  18  8
16  19  8
17  18  8
17  19  8
2  22  8
2  23  8
20  24  8
21  25  8
24  27  8
25  27  8
10  4  3
6  14  8
6  23  8
9  15  8
9  16  8

$$$$