1282
  -OEChem-06191321412D

 36 39  0     0  0  0  0  0  0999 V2000
    6.9473    1.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0196   -0.1536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258   -0.9584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3628   -1.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0948   -1.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3628   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0948   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135    1.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399    2.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4337    0.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6318   -1.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6318   -2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -3.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 22  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHAAQAAAADAiBHwAx0LbJkACgAyZiZACCgC2hEqAJmSAwdJiIaKLA2ZGUIAhokALIyCcQgAAOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboxamidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide

> <PUBCHEM_IUPAC_NAME>
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboxamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
KKJYVDXDZURHMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
290.127994

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N6

> <PUBCHEM_MOLECULAR_WEIGHT>
290.32256

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=N)N

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.127994

> <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>
11

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  8  8
10  11  8
10  14  8
11  15  8
12  13  8
12  18  8
13  19  8
14  16  8
15  17  8
16  17  8
18  20  8
19  21  8
2  12  8
2  9  8
20  21  8
3  11  8
3  8  8
4  13  8
4  9  8

$$$$