948072
  -OEChem-04242407282D

 31 33  0     0  0  0  0  0  0999 V2000
    9.7619   -1.7276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.7365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.6061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    0.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
948072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgIQCAAADA7BniQx1rbJkgCgAyRiZACCgC2hN+AJmaA8f5iIbqLDm5OUcAhu0BNI2CeQwCAOACAAIACICCAAQABAARAQQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichloro-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>H</I>-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol

> <PUBCHEM_IUPAC_NAME>
2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-bis(chloranyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichloro-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11Cl2N3O/c15-9-5-8(13(20)10(16)6-9)7-17-14-18-11-3-1-2-4-12(11)19-14/h1-6,20H,7H2,(H2,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
PHXOGHJCYJBTPQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
307.0279174

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
308.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)NCC3=C(C(=CC(=C3)Cl)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)NCC3=C(C(=CC(=C3)Cl)Cl)O

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.0279174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  11  8
10  14  8
11  15  8
12  16  8
13  18  8
14  17  8
15  19  8
16  20  8
17  19  8
18  20  8
5  10  8
5  8  8
6  11  8
6  8  8
9  12  8
9  13  8

$$$$