707837
  -OEChem-05032420432D

 37 39  0     0  0  0  0  0  0999 V2000
   12.2619   -0.2640    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.8621    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.9961    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2619    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    1.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    1.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
707837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgIUAAAADArBnyQx0LbZ0ACpAydydwCCgC2lF6ApmaE4dtqIaLLB35GUIQholgLIyacciACOBAAAQAAAADAIAACAAAAAYAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1<I>H</I>-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloranyl-3-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13ClN4O3/c17-11-6-5-10(9-14(11)21(23)24)16(22)18-8-7-15-19-12-3-1-2-4-13(12)20-15/h1-6,9H,7-8H2,(H,18,22)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
GYWDNVCGQOXZBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
344.0676180

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.0676180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  18  8
15  19  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
5  10  8
5  12  8
6  10  8
6  13  8

$$$$