24979054
  -OEChem-04252413052D

 39 41  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0530    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9221   -0.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    0.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385   -1.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9221   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5311    0.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5311   -1.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -1.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24979054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgIQAAAADAqhmCIxyILABACIAiXSWAKCAAAhBwAIikFAdoiKYDLB19WXIAhs1APYyCeYyKCOBACAIAQAACQIAQBACAAASAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dichlorophenyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dichlorophenyl)acetic acid [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dichlorophenyl)acetate

> <PUBCHEM_IUPAC_NAME>
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dichlorophenyl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-oxidanylidene-2-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dichlorophenyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dichlorophenyl)acetic acid [2-keto-2-[(2-keto-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13Cl2N3O4/c18-11-3-1-9(5-12(11)19)6-16(24)26-8-15(23)20-10-2-4-13-14(7-10)22-17(25)21-13/h1-5,7H,6,8H2,(H,20,23)(H2,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
AZSBWVDKRCRREQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
393.0283113

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13Cl2N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
394.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(=O)OCC(=O)NC2=CC3=C(C=C2)NC(=O)N3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1CC(=O)OCC(=O)NC2=CC3=C(C=C2)NC(=O)N3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.0283113

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
11  14  8
12  13  8
12  15  8
14  15  8
18  22  8
18  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  10  8
7  16  8
8  11  8
8  16  8

$$$$