2954096
  -OEChem-04262401142D

 43 45  0     0  0  0  0  0  0999 V2000
    7.1962    0.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -0.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170   -1.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170   -0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  2  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  6 36  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  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 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2954096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAHgQQCAAADQyBmAMzzoLABgCMAiVSUACCCAAlIgkIiAEH7MifJjLWtZukcSps0RNe+ae63NLOoAABQAAAUABAAAKAAACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-hydroxy-5-isopropyl-phenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-hydroxy-5-propan-2-ylanilino)-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-oxidanyl-5-propan-2-yl-phenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2-hydroxy-5-isopropyl-phenyl)thiocarbamoyl]-piperonylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O4S/c1-10(2)11-3-5-14(21)13(7-11)19-18(25)20-17(22)12-4-6-15-16(8-12)24-9-23-15/h3-8,10,21H,9H2,1-2H3,(H2,19,20,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
CZQVWFIRDZMZCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
358.09872823

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC(=C(C=C1)O)NC(=S)NC(=O)C2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC(=C(C=C1)O)NC(=S)NC(=O)C2=CC3=C(C=C2)OCO3

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.09872823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
56

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
13  15  8
14  16  8
15  16  8
17  18  8
17  20  8
18  21  8
19  20  8
19  22  8
21  22  8
9  12  8
9  14  8

$$$$