60165241
  -OEChem-05082413322D

 49 48  0     0  0  0  0  0  0999 V2000
    0.0000    5.5452    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    9.4316    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    5.0420    9.4316    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    3.7330   10.3826    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    5.3511   10.3826    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    4.5420   10.9704    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.9828    6.5054    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.1738    5.9176    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.7918    5.9176    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.4828    4.9666    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
   10.4828    4.9666    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    6.1762    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   10.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   10.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   11.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9828    7.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    6.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    6.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1184    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  CHG  1   1   4
M  RAD  8  17   2  18   2  19   2  20   2  21   2  22   2  23   2  24   2
M  RAD  2  25   2  26   2
M  END
> <PUBCHEM_COMPOUND_CID>
60165241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
381

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAIAAAAAAAAAAAAAAYMAAAAgAAAAAAAAAAAAAAAAHgQYAAAADAyBgAADAABiAACMAqRSQAAAAAAgAAMcKAEAAEgIAAIAAQAAAAAQkAAIgcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N3OS.2C5H5.Ti/c1-2-8(12-13-10(11)15)7-5-3-4-6-9(7)14;2*1-2-4-5-3-1;/h3-6,12H,2H2,1H3,(H3,11,13,15);2*1-5H;/q;;;+4/b8-7-;;;

> <PUBCHEM_IUPAC_INCHIKEY>
UJLKQDDDZZMKBD-IRYVOTIRSA-N

> <PUBCHEM_EXACT_MASS>
401.1041242

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3OSTi+4

> <PUBCHEM_MOLECULAR_WEIGHT>
401.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=C1C=CC=CC1=O)NNC(=S)N.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=C/1\C=CC=CC1=O)/NNC(=S)N.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]

> <PUBCHEM_CACTVS_TPSA>
99.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.1041242

> <PUBCHEM_TOTAL_CHARGE>
4

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$