11203363
  -OEChem-05142413052D

 70 75  0     0  0  0  0  0  0999 V2000
    6.8970   -0.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.2107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    3.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2764   -1.3958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -0.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    1.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3810   -2.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.2162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    2.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1817   -2.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -2.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794    2.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847   -3.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   -4.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887    3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    4.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051   -5.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.9016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -3.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    3.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090   -6.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8460    6.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2865   -4.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9497   -6.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    5.9016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
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  7 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
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 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 24  1  0  0  0  0
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 23 29  1  0  0  0  0
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 40 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11203363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7wAAAAAAAAAAAAAAAAAAAAWLFgAAwYMAAAAAAAAAB/AAAHAAIAAAADAjBHgQ8gJMIAACiAzRnRACCBAQxkgAY2AA4dIgIYCLA0RGUIAhggADIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(phenylmethyl)-4-triazolyl]-N,N-bis[[1-(phenylmethyl)-4-triazolyl]methyl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-benzyltriazol-4-yl)-<I>N</I>,<I>N</I>-bis[(1-benzyltriazol-4-yl)methyl]methanamine

> <PUBCHEM_IUPAC_NAME>
1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(phenylmethyl)-1,2,3-triazol-4-yl]-N,N-bis[[1-(phenylmethyl)-1,2,3-triazol-4-yl]methyl]methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tris[(1-benzyltriazol-4-yl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H30N10/c1-4-10-25(11-5-1)16-38-22-28(31-34-38)19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-8-3-9-15-27/h1-15,22-24H,16-21H2

> <PUBCHEM_IUPAC_INCHIKEY>
WKGZJBVXZWCZQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
530.26549100

> <PUBCHEM_MOLECULAR_FORMULA>
C30H30N10

> <PUBCHEM_MOLECULAR_WEIGHT>
530.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C=C(N=N2)CN(CC3=CN(N=N3)CC4=CC=CC=C4)CC5=CN(N=N5)CC6=CC=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C=C(N=N2)CN(CC3=CN(N=N3)CC4=CC=CC=C4)CC5=CN(N=N5)CC6=CC=CC=C6

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
530.26549100

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
15  18  8
16  19  8
2  17  8
2  8  8
23  26  8
23  29  8
24  27  8
24  30  8
25  28  8
25  31  8
26  32  8
27  33  8
28  34  8
29  35  8
3  18  8
3  9  8
30  36  8
31  37  8
32  38  8
33  39  8
34  40  8
35  38  8
36  39  8
37  40  8
4  10  8
4  19  8
5  14  8
5  8  8
6  15  8
6  9  8
7  10  8
7  16  8

$$$$