10859324
  -OEChem-04232403172D

 33 36  0     0  0  0  0  0  0999 V2000
    2.4049    1.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.5020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -1.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -2.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    1.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867    0.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    2.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    1.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -2.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -2.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147   -1.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0980   -0.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    2.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035    2.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  2  0  0  0  0
  6 22  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10859324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAAsWIAAAAAAAFgB+AAAHgAQAAAADAzBngQ98LfMGACoA7Z3ZACCgCk1AqAJ2KE4ZNiIaPrA3dGUJYhogALIyecciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
13-amino-11-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),4,8,10,12-pentaen-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
13-amino-11-(2-amino-4-pyrimidinyl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),4,8,10,12-pentaen-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
13-amino-11-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0<SUP>2,7</SUP>]trideca-2(7),4,8,10,12-pentaen-6-one

> <PUBCHEM_IUPAC_NAME>
13-amino-11-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),4,8,10,12-pentaen-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
13-azanyl-11-(2-azanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),4,8,10,12-pentaen-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
13-amino-11-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),4,8,10,12-pentaen-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N7O/c15-13-18-3-1-9(19-13)10-6-7-5-8-11(22)2-4-17-12(8)21(7)14(16)20-10/h1-6H,(H2,16,20)(H,17,22)(H2,15,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
SELKBPKYFMZFQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
293.10250800

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
293.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC2=C(C1=O)C=C3N2C(=NC(=C3)C4=NC(=NC=C4)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC2=C(C1=O)C=C3N2C(=NC(=C3)C4=NC(=NC=C4)N)N

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.10250800

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  12  8
10  14  8
11  12  8
11  16  8
14  15  8
16  18  8
17  18  8
19  20  8
2  10  8
2  13  8
2  9  8
20  21  8
3  17  8
3  9  8
4  13  8
4  15  8
6  19  8
6  22  8
7  21  8
7  22  8
9  11  8

$$$$