25067495
  -OEChem-04192407222D

 37 38  0     0  0  0  0  0  0999 V2000
    8.7088    3.5305    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    2.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    6.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    7.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    3.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    3.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    5.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    4.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    6.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    5.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    6.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    3.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    3.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    5.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    4.2767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    5.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    7.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    7.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7088    3.5305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 35  1  0  0  0  0
  4 22  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25067495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAACAAADAzBnwQz1rcMEgCoA6ZyZACCgC0lMqAJ2CG+/NiJbrLCnbOUcQlswBPJ2aea3LLOIAABAAAAQCBAAAIAAACAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4-dihydroxyphenyl)-2-(2-methyl-1-benzimidazolyl)ethanone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3,4-bis(oxidanyl)phenyl]-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O3.ClH/c1-10-17-12-4-2-3-5-13(12)18(10)9-16(21)11-6-7-14(19)15(20)8-11;/h2-8,19-20H,9H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
RGYBYJNRVCAGHG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
318.0771200

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2N1CC(=O)C3=CC(=C(C=C3)O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2N1CC(=O)C3=CC(=C(C=C3)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
75.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.0771200

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  16  8
13  17  8
15  18  8
15  19  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
5  7  8
5  9  8
6  10  8
6  9  8
7  10  8
7  12  8

$$$$