897193
  -OEChem-04252413362D

 34 36  0     0  0  0  0  0  0999 V2000
    2.8660   -5.4055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    5.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    4.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -1.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    0.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    4.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    3.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    5.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    4.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    5.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
897193

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADAqFXiCx0ZLIEAisAyRidACC8KlhDzkJiDQwZpiIIKLhk5GEIAholQJIyCcQgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12ClN3OS/c17-12-8-6-11(7-9-12)14-10-22-16(19-14)20-15(21)18-13-4-2-1-3-5-13/h1-10H,(H2,18,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
FUKVIPWUDGTFMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
329.0389609

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
329.8

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

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

> <PUBCHEM_CACTVS_TPSA>
82.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.0389609

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
13  18  8
13  19  8
14  17  8
15  17  8
18  20  8
19  21  8
2  12  8
2  9  8
20  22  8
21  22  8
4  8  8
4  9  8
7  10  8
7  11  8
8  12  8

$$$$