649353
  -OEChem-04232418562D

 38 42  0     0  0  0  0  0  0999 V2000
    5.2462    0.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.0217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -0.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584    0.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676   -2.4935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2564   -2.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5970   -1.0701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6400   -1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3078   -2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9506   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2863   -2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291   -0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    1.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    1.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -1.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614    0.2883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    2.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    0.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152   -2.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366   -0.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    3.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    0.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004   -2.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1218    0.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 24  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 24  1  0  0  0  0
 19 32  1  0  0  0  0
 20 25  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
649353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAWLAAAA8WIAAAAAAAFgB/gAAHAAIAAAADADBGwQ9sN8MGACiAjJnZACShCsxgqAd2CA4ZJiIKOLA2dGEpAhoiALIyCcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-benzyl-5-(4-pyridyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

> <PUBCHEM_IUPAC_CAS_NAME>
10-(phenylmethyl)-5-pyridin-4-yl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-benzyl-5-pyridin-4-yl-3,4,6,8,10,11-hexazatricyclo[7.3.0.0<SUP>2,6</SUP>]dodeca-1(9),2,4,7,11-pentaene

> <PUBCHEM_IUPAC_NAME>
10-benzyl-5-pyridin-4-yl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-(phenylmethyl)-5-pyridin-4-yl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-benzyl-5-(4-pyridyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13N7/c1-2-4-13(5-3-1)11-25-17-15(10-21-25)18-23-22-16(24(18)12-20-17)14-6-8-19-9-7-14/h1-10,12H,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
JQGMGAWIZLDXIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
327.12324344

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13N7

> <PUBCHEM_MOLECULAR_WEIGHT>
327.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C3=C(C=N2)C4=NN=C(N4C=N3)C5=CC=NC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C3=C(C=N2)C4=NN=C(N4C=N3)C5=CC=NC=C5

> <PUBCHEM_CACTVS_TPSA>
73.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.12324344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  3  8
1  9  8
15  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  24  8
2  10  8
2  12  8
2  14  8
20  25  8
21  23  8
22  23  8
3  13  8
4  14  8
4  9  8
5  10  8
5  6  8
6  12  8
7  24  8
7  25  8
8  10  8
8  13  8
8  9  8

$$$$