66575168
  -OEChem-05052420102D

 83 76  0     0  0  0  0  0  0999 V2000
    2.6124    4.3860    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    4.3860    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    3.7936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    5.1521    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.9696    3.6200    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.3784    3.7433    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.8464    5.0288    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    9.7794    3.5200    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.7794    5.2521    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.4134    3.8860    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.1455    4.8860    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.2552    6.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    6.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    6.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    7.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    7.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    8.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    4.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    6.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794    3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    6.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4134    2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0115    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455    5.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    6.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    6.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    7.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    7.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    8.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    3.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    4.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    2.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    2.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    2.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    5.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    4.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    4.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    5.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    6.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    6.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425    2.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9694    2.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    2.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794    2.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3994    3.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794    4.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    5.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894    6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425    6.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    5.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594    5.2521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    4.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    4.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105    4.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    3.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4134    2.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    3.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5484    4.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215    4.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7655    5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455    6.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255    5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
M  CHG  8   1   4   2   4   6  -1   7  -1   8  -1   9  -1  10  -1  11  -1
M  CHG  2  12  -1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
66575168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB78ABAAAIAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAAQAAACAiBEAQywIIAAACAACRCQDCCAAAgAgAIiAAIZIgIICKAkZGAIABggAAIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+)

> <PUBCHEM_IUPAC_CAS_NAME>
dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+)

> <PUBCHEM_IUPAC_NAME>
dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N2O2S.6C2H6N.2Ti/c15-17(16,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;6*1-3-2;;/h1-10H;6*1-2H3;;/q-2;6*-1;2*+4

> <PUBCHEM_IUPAC_INCHIKEY>
BUXNKKCWHJNHGE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
606.242325

> <PUBCHEM_MOLECULAR_FORMULA>
C24H46N8O2STi2

> <PUBCHEM_MOLECULAR_WEIGHT>
606.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C1=CC=C(C=C1)[N-]S(=O)(=O)[N-]C2=CC=CC=C2.[Ti+4].[Ti+4]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C1=CC=C(C=C1)[N-]S(=O)(=O)[N-]C2=CC=CC=C2.[Ti+4].[Ti+4]

> <PUBCHEM_CACTVS_TPSA>
50.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
606.242325

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
9

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  18  8
15  17  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  24  8
23  25  8

$$$$