17582021
  -OEChem-05062421472D

 54 57  0     1  0  0  0  0  0999 V2000
   11.6390    0.5573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3003    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166   -2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -0.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327   -0.6722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    1.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4778   -0.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7842   -0.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7183    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9938    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5262   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454    0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519    1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2198   -1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1714   -1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3810   -0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8650   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0746   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -1.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -1.8717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -1.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4375   -1.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242    0.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4539    0.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027   -1.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360    0.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5354    1.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7549    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675    1.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918    1.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    2.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6078   -0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306   -1.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -1.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7834   -2.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4625    0.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3250   -1.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6646   -0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
 12  6  1  1  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 16 21  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17582021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAFgB9AAAHgIQAAAADSrBniQz0LfMEACoAyVydACCgC0hF6AJ2KG4dpiIaLLBm7GUIAholwLIyCcQgAAOAAAAAAABACAAAAAAAAIAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-1-[(2-chlorophenyl)methylcarbamoyl]-2-methyl-propyl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxidanylidene-butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-[(2-chlorobenzyl)carbamoyl]-2-methyl-propyl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24ClN5O2/c1-14(2)19(20(29)24-13-15-7-3-4-8-16(15)23)26-22(30)28-12-11-27-18-10-6-5-9-17(18)25-21(27)28/h3-10,14,19H,11-13H2,1-2H3,(H,24,29)(H,26,30)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OFHGDFQRYQWLDI-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
425.1618527

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
425.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NCC1=CC=CC=C1Cl)NC(=O)N2CCN3C2=NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)NCC1=CC=CC=C1Cl)NC(=O)N2CCN3C2=NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.1618527

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
13  20  8
16  21  8
20  22  8
21  23  8
22  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  11  8
4  13  8
12  6  5
7  11  8
7  16  8

$$$$