59094449
  -OEChem-05082410072D

 67 73  0     0  0  0  0  0  0999 V2000
    6.5060    0.0314    0.0000 Ti  0  2  0  0  0  0  0  0  0  0  0  0
    6.3496    1.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -0.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    0.0314    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.6528    0.0314    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.5060   -1.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060    1.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -1.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1880   -1.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1880    1.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    1.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484    0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637    0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2328   -0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    2.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994   -3.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470    3.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891   -3.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347    3.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0425   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0680    0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598    4.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    1.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752   -0.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7224    1.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029    1.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    0.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    1.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -1.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    1.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098   -1.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1910    1.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -3.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091   -3.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545    3.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718   -0.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6124    0.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118   -4.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    4.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   -4.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    4.9320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  2 46  1  0  0  0  0
  3 13  1  0  0  0  0
  3 47  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  2  0  0  0  0
 11 17  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 26 28  1  0  0  0  0
 26 34  2  0  0  0  0
 27 29  1  0  0  0  0
 27 35  2  0  0  0  0
 28 36  2  0  0  0  0
 29 37  2  0  0  0  0
 30 38  1  0  0  0  0
 30 52  1  0  0  0  0
 31 39  1  0  0  0  0
 31 53  1  0  0  0  0
 32 40  2  0  0  0  0
 32 54  1  0  0  0  0
 33 41  2  0  0  0  0
 33 55  1  0  0  0  0
 34 42  1  0  0  0  0
 34 56  1  0  0  0  0
 35 43  1  0  0  0  0
 35 57  1  0  0  0  0
 36 44  1  0  0  0  0
 36 58  1  0  0  0  0
 37 45  1  0  0  0  0
 37 59  1  0  0  0  0
 38 39  2  0  0  0  0
 38 60  1  0  0  0  0
 39 61  1  0  0  0  0
 40 41  1  0  0  0  0
 40 62  1  0  0  0  0
 41 63  1  0  0  0  0
 42 44  2  0  0  0  0
 42 64  1  0  0  0  0
 43 45  2  0  0  0  0
 43 65  1  0  0  0  0
 44 66  1  0  0  0  0
 45 67  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59094449

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/8AAAAAIAAAAAAAAAAAAAAWLEiBAwYMGCAAAAAFiB9AAAHgAACAAADAChmgIxsNIIEgCgAiJiZACCgCkhACAJmCAgRJiJMOLAmZGEIAhggALJyCcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethylene glycol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)

> <PUBCHEM_IUPAC_CAS_NAME>
ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.1<SUP>3,10</SUP>.1<SUP>12,19</SUP>.1<SUP>21,28</SUP>.0<SUP>4,9</SUP>.0<SUP>13,18</SUP>.0<SUP>22,27</SUP>.0<SUP>31,36</SUP>]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)

> <PUBCHEM_IUPAC_NAME>
ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethylene glycol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H16N8.C2H6O2.Ti/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3-1-2-4;/h1-16H;3-4H,1-2H2;/q-2;;+2

> <PUBCHEM_IUPAC_INCHIKEY>
QEPNQSWENWJKIP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
622.1345127

> <PUBCHEM_MOLECULAR_FORMULA>
C34H22N8O2Ti

> <PUBCHEM_MOLECULAR_WEIGHT>
622.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.C(CO)O.[Ti+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.C(CO)O.[Ti+2]

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
622.1345127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  3  6
1  4  6
1  5  6
1  6  6
1  7  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  20  8
11  17  8
11  21  8
14  22  8
15  23  8
16  24  8
17  25  8
22  23  8
22  30  8
23  31  8
24  25  8
24  32  8
25  33  8
26  28  8
26  34  8
27  29  8
27  35  8
28  36  8
29  37  8
30  38  8
31  39  8
32  40  8
33  41  8
34  42  8
35  43  8
36  44  8
37  45  8
38  39  8
4  14  8
4  15  8
40  41  8
42  44  8
43  45  8
5  16  8
5  17  8
6  18  8
6  20  8
7  19  8
7  21  8
8  14  8
8  18  8
9  15  8
9  19  8

$$$$