49791061
  -OEChem-05221313402D

 42 44  0     1  0  0  0  0  0999 V2000
    2.8660   -6.1555    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    3.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    6.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    1.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    3.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985    5.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    3.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    6.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    5.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    6.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49791061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADCrFXiSx0ZLIEAisAyRidACC8KlhDzkJiJQwZoiIYCLhk5GUIAholQJIyCcQgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN4OS/c19-13-8-6-12(7-9-13)10-15(20)16-11-25-18(22-16)23-17(24)21-14-4-2-1-3-5-14/h1-9,11,15H,10,20H2,(H2,21,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SHLFHGPJSLTUOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
372.08116

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
372.87178

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

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.08116

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  14  8
12  16  8
13  17  8
16  18  8
17  18  8
2  14  8
2  15  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
8  4  3
5  11  8
5  15  8

$$$$