4511160
  -OEChem-05181321262D

 43 45  0     0  0  0  0  0  0999 V2000
    5.5443    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    0.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7479    1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7479   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 24  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 35  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 23 36  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4511160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAyB3gIz17LIFAisAyVydACD+KllKjlJmD02bNiMJ7LktZuEMShtwRdI6ae66ByOCAABiAAAAQAQAAMQAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dimethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethoxy-N-[[(6-methyl-1,3-benzothiazol-2-yl)amino]-sulfanylidenemethyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3,5-dimethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-dimethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dimethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)thiocarbamoyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O3S2/c1-10-4-5-14-15(6-10)26-18(19-14)21-17(25)20-16(22)11-7-12(23-2)9-13(8-11)24-3/h4-9H,1-3H3,(H2,19,20,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IIOSJTLGAZONCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
387.071133

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
387.47588

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.071133

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  9  8
10  13  8
11  12  8
11  14  8
13  14  8
16  18  8
16  19  8
18  21  8
19  20  8
20  23  8
21  23  8
6  10  8
6  15  8
9  10  8
9  12  8

$$$$