655586
  -OEChem-05092412122D

 29 31  0     0  0  0  0  0  0999 V2000
    4.2690   -1.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.6147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548    1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -1.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748   -1.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9748   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9748    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
655586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAIQAAAADAqBHyAx0LbJkACgAyZiZACCgC2hF6AJmSAwdpiIaKLB29HUJAhokALIyCcQgAAOCACAAAYAADAQAQAADAAAYAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-aminophenyl)-7-chloro-3H-benzimidazol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-aminophenyl)-7-chloro-3H-benzimidazol-5-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-aminophenyl)-7-chloro-3<I>H</I>-benzimidazol-5-amine

> <PUBCHEM_IUPAC_NAME>
2-(4-aminophenyl)-7-chloro-3H-benzimidazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-aminophenyl)-7-chloranyl-3H-benzimidazol-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(6-amino-4-chloro-1H-benzimidazol-2-yl)phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11ClN4/c14-10-5-9(16)6-11-12(10)18-13(17-11)7-1-3-8(15)4-2-7/h1-6H,15-16H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
NZRATORTMDZJPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
258.0672241

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11ClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
258.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3Cl)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3Cl)N)N

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.0672241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
11  13  8
12  13  8
14  16  8
15  17  8
16  18  8
17  18  8
2  6  8
2  7  8
3  7  8
3  8  8
6  10  8
6  8  8
8  11  8
9  14  8
9  15  8

$$$$