60165245
  -OEChem-05132417562D

 52 52  0     0  0  0  0  0  0999 V2000
    1.1469    2.8855    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    0.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8127    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8127    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8127    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5727    3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5727    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4788    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4788    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131   10.3294    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    7.6041    9.7416    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.2221    9.7416    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    7.9131    8.7906    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    8.9131    8.7906    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    1.3987    7.4439    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    0.5897    6.8561    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    2.2077    6.8561    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    0.8987    5.9050    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    1.8987    5.9050    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    8.8127    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4098    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    6.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    3.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    5.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047    3.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131   10.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0144    9.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8118    9.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487    8.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    8.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    8.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    7.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    5.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    5.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  CHG  1   1   4
M  RAD  8  20   2  21   2  22   2  23   2  24   2  25   2  26   2  27   2
M  RAD  2  28   2  29   2
M  END
> <PUBCHEM_COMPOUND_CID>
60165245

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAIAAAAAAAAAAAAAAYMAAAAwQAAAAAAAAACBAAAAHgQYAAAADAyBmAAzAIBiAACMAqRSQAACAAAkAAMcqAEAAMgIIDKAFRCAIQAwkAAIiccIiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N3OS.2C5H5.Ti/c1-8(15-16-13(14)18)10-7-6-9-4-2-3-5-11(9)12(10)17;2*1-2-4-5-3-1;/h2-7,15H,1H3,(H3,14,16,18);2*1-5H;/q;;;+4/b10-8-;;;

> <PUBCHEM_IUPAC_INCHIKEY>
KDXLJVICHDKPED-MWHRLNGWSA-N

> <PUBCHEM_EXACT_MASS>
437.1041242

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3OSTi+4

> <PUBCHEM_MOLECULAR_WEIGHT>
437.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C1C=CC2=CC=CC=C2C1=O)NNC(=S)N.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C/1\C=CC2=CC=CC=C2C1=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>
437.1041242

> <PUBCHEM_TOTAL_CHARGE>
4

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
15  17  8
16  17  8
7  14  8
7  8  8
8  15  8

$$$$