69314702
  -OEChem-04262420252D

 38 40  0     1  0  0  0  0  0999 V2000
    2.0000    1.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6279    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  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 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69314702

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgIQAAAADCrBnyQz0LbJkACoAydydACCgC2hF6AJmaA4dpiIaKLBm5GUIAholgLIyCcQgIAOAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-phenyl-ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(6-chloro-1<I>H</I>-benzimidazol-2-yl)-2-phenylethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(6-chloranyl-1H-benzimidazol-2-yl)-2-phenyl-ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-phenyl-ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16ClN3O/c1-11(22)19-16(9-12-5-3-2-4-6-12)17-20-14-8-7-13(18)10-15(14)21-17/h2-8,10,16H,9H2,1H3,(H,19,22)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NQBKZKXMBCRWMW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
313.0981898

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
313.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CC=CC=C1)C2=NC3=C(N2)C=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CC1=CC=CC=C1)C2=NC3=C(N2)C=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.0981898

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
11  15  8
12  17  8
13  19  8
14  20  8
15  18  8
17  18  8
19  21  8
20  21  8
3  10  8
3  8  8
5  11  8
5  8  8
6  7  3
9  13  8
9  14  8

$$$$