60165243
  -OEChem-05102407442D

 52 52  0     0  0  0  0  0  0999 V2000
    8.0950    0.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    5.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    7.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    6.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    7.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    3.0195    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    8.8468    3.0195    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    7.5378    3.9706    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.1559    3.9706    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    8.3468    4.5584    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    8.3468    9.2332    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    7.5378    8.6454    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.1559    8.6454    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    7.8468    7.6943    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    8.8468    7.6943    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    3.4848    5.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    8.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    7.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    4.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    3.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    3.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    2.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    1.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824    2.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113    2.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9482    4.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7455    4.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    5.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    9.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9482    8.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7455    8.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824    7.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113    7.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  2  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  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  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  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>
60165243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAIAAAAAAAAAAAAAAYMAAAAwQAAAAAAAAACBAAAAHgAYAAAADAyBmAAzAIBiAACIAqRSUAACAAAgAAIeqAEAAMgIIDKAFRCAIAAwkAAIiccIiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N3O2.2C5H5.Ti/c1-8(15-16-13(14)18)12-10-5-3-2-4-9(10)6-7-11(12)17;2*1-2-4-5-3-1;/h2-7,15H,1H3,(H3,14,16,18);2*1-5H;/q;;;+4/b12-8+;;;

> <PUBCHEM_IUPAC_INCHIKEY>
CLDLHLHHYAZJMU-ORBBEKEHSA-N

> <PUBCHEM_EXACT_MASS>
421.1269677

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O2Ti+4

> <PUBCHEM_MOLECULAR_WEIGHT>
421.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C1C(=O)C=CC2=CC=CC=C21)NNC(=O)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(=O)C=CC2=CC=CC=C21)/NNC(=O)N.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.1269677

> <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>
12  16  8
14  17  8
16  17  8
7  12  8
7  9  8
9  14  8

$$$$