33334
  -OEChem-05102421242D

 34 36  0     0  0  0  0  0  0999 V2000
    6.4103    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33334

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAACAyB1gIz17LIFAisASRidACD+KlhKjlJmDw2bJiMJqLksZuEMChs1RNI6CewQAAAAEAABAAAAQAAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylurea

> <PUBCHEM_IUPAC_NAME>
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O2S/c1-20-11-7-8-12-13(9-11)21-15(17-12)18-14(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JHBWYQRKOUBPCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
299.07284784

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
299.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(S2)NC(=O)NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(S2)NC(=O)NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
91.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.07284784

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1  10  8
1  7  8
11  13  8
12  13  8
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
4  10  8
4  8  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$