121232405
  -OEChem-06192423252D

 57 60  0     1  0  0  0  0  0999 V2000
    9.7260    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424    2.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456    3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    2.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   -1.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456   -1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424   -0.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  2  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 44  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  1  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121232405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHgAQAAAADCzBmAYzxoPABACIAiVSUACCCAAlIgAIiIEOfMiMZjbE9duUMWhu9hPI6aeYyCCOAACAAAQIACAAAQAACBAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxo-benzimidazol-5-yl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1,3-dimethyl-6-[(2R)-2-methyl-1-piperazinyl]-2-oxo-5-benzimidazolyl]-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1,3-dimethyl-6-[(2<I>R</I>)-2-methylpiperazin-1-yl]-2-oxobenzimidazol-5-yl]-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxobenzimidazol-5-yl]-2-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-keto-1,3-dimethyl-6-[(2R)-2-methylpiperazino]benzimidazol-5-yl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N5O3/c1-14-13-23-9-10-27(14)17-12-19-18(25(2)22(29)26(19)3)11-16(17)24-21(28)15-7-5-6-8-20(15)30-4/h5-8,11-12,14,23H,9-10,13H2,1-4H3,(H,24,28)/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQWDVNSBYDXPIO-CQSZACIVSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
409.21138974

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CNCCN1C2=CC3=C(C=C2NC(=O)C4=CC=CC=C4OC)N(C(=O)N3C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CNCCN1C2=CC3=C(C=C2NC(=O)C4=CC=CC=C4OC)N(C(=O)N3C)C

> <PUBCHEM_CACTVS_TPSA>
77.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.21138974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  17  8
15  19  8
16  17  8
16  18  8
18  19  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  16  8
6  20  8
7  18  8
7  20  8
9  14  5

$$$$
