10275777
  -OEChem-04232421212D

 54 56  0     0  0  0  0  0  0999 V2000
   10.6603    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 19  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  2  0  0  0  0
  8 48  1  0  0  0  0
  9 27  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  2  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10275777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgIQAAAADA7BmiY/9pPIFACoAjd3dACCiCm1JyAJ2CE+btiMJvrF/5vEMahs1RPI6ee6yBCOQEABAAACAACAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-chloro-2-pyridyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-chloro-2-pyridinyl)-2-[[[4-[dimethylamino(imino)methyl]phenyl]-oxomethyl]amino]-5-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(5-chloropyridin-2-yl)-2-[[4-(<I>N</I>,<I>N</I>-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-chloranylpyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]carbonylamino]-5-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(5-chloro-2-pyridyl)-2-[[4-(N,N-dimethylamidino)benzoyl]amino]-5-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
XHOLNRLADUSQLD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
451.1411173

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
451.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.1411173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  15  8
11  16  8
12  17  8
12  18  8
13  20  8
13  21  8
15  23  8
16  19  8
17  20  8
18  21  8
19  23  8
27  28  8
28  30  8
30  32  8
31  32  8
9  27  8
9  31  8

$$$$