57399799
  -OEChem-05112415372D

 55 57  0     0  0  0  0  0  0999 V2000
    7.4980    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9591    3.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4591    3.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8755    5.5721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8755    3.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4591    4.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4591    4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9591    3.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4591    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0681    6.1614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    3.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7691    5.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9221    2.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7691    2.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9960    3.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 33  1  0  0  0  0
  3 35  1  0  0  0  0
  4 27  2  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
  6 54  1  0  0  0  0
  7 34  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  2  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 10 44  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 11 45  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  2  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 30 48  1  0  0  0  0
 31 32  2  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
 35 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57399799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
731

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADAyBngIz3rbJlgCoAyTyfACCiC2lMqAJmSE2fNmMbrLEvZuWeSju1RtI+ae82COOAEAAQgAAACAAgACEAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]anilino]-oxomethyl]amino]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-[[2-(methoxycarbonylamino)-3<I>H</I>-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-[[2-(carbomethoxyamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N5O6.ClH/c1-33-23(32)28-21-26-18-10-9-17(12-19(18)27-21)34-16-7-5-14(6-8-16)24-22(31)25-15-4-2-3-13(11-15)20(29)30;/h2-12H,1H3,(H,29,30)(H2,24,25,31)(H2,26,27,28,32);1H

> <PUBCHEM_IUPAC_INCHIKEY>
LIRNSPSAYSNIME-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
497.1102111

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20ClN5O6

> <PUBCHEM_MOLECULAR_WEIGHT>
497.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)NC1=NC2=C(N1)C=C(C=C2)OC3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)NC1=NC2=C(N1)C=C(C=C2)OC3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.1102111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  17  8
15  16  8
16  19  8
17  19  8
20  22  8
20  23  8
21  24  8
21  25  8
22  24  8
23  25  8
26  28  8
26  30  8
28  29  8
29  31  8
30  32  8
31  32  8
8  13  8
8  18  8
9  14  8
9  18  8

$$$$