54756940
  -OEChem-05132414272D

 51 50  0     1  0  0  0  0  0999 V2000
    5.1350    8.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.5140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.7820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    9.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    5.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    7.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    7.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 28  1  0  0  0  0
  7 50  1  0  0  0  0
  8 28  2  0  0  0  0
  9 31  1  0  0  0  0
  9 51  1  0  0  0  0
 10 31  2  0  0  0  0
 16 11  1  1  0  0  0
 11 20  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  2  0  0  0  0
 13 19  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 24  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54756940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwIQCAAADCvBmFQxCILAAgCoAiPyPACCAAEkAAAIiIGYDMgIZjKAlTGUcQhk1gGImYe/yaCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(1S)-4-[(1-amino-2-chloro-ethylidene)amino]-1-carbamoyl-butyl]carbamoyl]benzoic acid;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]amino]-oxomethyl]benzoic acid;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(2<I>S</I>)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]benzoic acid;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]benzoic acid;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(2S)-1-azanyl-5-[(1-azanyl-2-chloranyl-ethylidene)amino]-1-oxidanylidene-pentan-2-yl]carbamoyl]benzoic acid;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(1S)-4-[(1-amino-2-chloro-ethylidene)amino]-1-carbamoyl-butyl]carbamoyl]benzoic acid;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19ClN4O4.C2HF3O2/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24;3-2(4,5)1(6)7/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24);(H,6,7)/t11-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
VXVVJOJJOSRVDG-MERQFXBCSA-N

> <PUBCHEM_EXACT_MASS>
468.1023466

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20ClF3N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
468.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NC(CCCN=C(CCl)N)C(=O)N)C(=O)O.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)N[C@@H](CCCN=C(CCl)N)C(=O)N)C(=O)O.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
185

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.1023466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  11  5
21  22  8
21  23  8
22  25  8
23  26  8
25  27  8
26  27  8

$$$$