69608220
  -OEChem-05122401472D

 38 41  0     0  0  0  0  0  0999 V2000
    2.8660    2.2990    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086    0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183    0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3460   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  2  0  0  0  0
  5 24  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608220

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAgAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHAAwAAAADAjDHwQ98LbJkACgAzZnZACCgC2xEqAJ2SA4dJiIaOLA2dGUJAhokALIyCcQgIAOAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzyl-N-(5-iodopyrimidin-4-yl)-3H-benzimidazol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-iodo-4-pyrimidinyl)-2-(phenylmethyl)-3H-benzimidazol-5-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzyl-<I>N</I>-(5-iodopyrimidin-4-yl)-3<I>H</I>-benzimidazol-5-amine

> <PUBCHEM_IUPAC_NAME>
2-benzyl-N-(5-iodopyrimidin-4-yl)-3H-benzimidazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-iodanylpyrimidin-4-yl)-2-(phenylmethyl)-3H-benzimidazol-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-benzyl-3H-benzimidazol-5-yl)-(5-iodopyrimidin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14IN5/c19-14-10-20-11-21-18(14)22-13-6-7-15-16(9-13)24-17(23-15)8-12-4-2-1-3-5-12/h1-7,9-11H,8H2,(H,23,24)(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
QVMRLBXXYNHWBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
427.02939

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14IN5

> <PUBCHEM_MOLECULAR_WEIGHT>
427.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)NC4=NC=NC=C4I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)NC4=NC=NC=C4I

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.02939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  12  8
12  15  8
13  16  8
13  17  8
14  15  8
16  18  8
17  19  8
18  21  8
19  21  8
2  7  8
2  8  8
20  22  8
22  23  8
3  8  8
3  9  8
5  20  8
5  24  8
6  23  8
6  24  8
7  11  8
7  9  8
9  14  8

$$$$