69820160
  -OEChem-04242418422D

 51 52  0     0  0  0  0  0  0999 V2000
    4.3671    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   11.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   10.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  2 14  2  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 29  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 29  2  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69820160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQAAAADAyBmAIzxoLABACoAidycACCCAClIgAIiAEmfNgMZrLEtZuUMShk1BHI6YeY3ALOYAAAAAAAACDAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-carbamimidoyl-N-[2-[(4-methoxybenzoyl)amino]phenyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-carbamimidoyl-N-[2-[[(4-methoxyphenyl)-oxomethyl]amino]phenyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-carbamimidoyl-<I>N</I>-[2-[(4-methoxybenzoyl)amino]phenyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-carbamimidoyl-N-[2-[(4-methoxybenzoyl)amino]phenyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-carbamimidoyl-N-[2-[(4-methoxyphenyl)carbonylamino]phenyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amidino-N-[2-(p-anisoylamino)phenyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N4O3.ClH/c1-29-17-12-10-16(11-13-17)22(28)26-19-5-3-2-4-18(19)25-21(27)15-8-6-14(7-9-15)20(23)24;/h2-13H,1H3,(H3,23,24)(H,25,27)(H,26,28);1H

> <PUBCHEM_IUPAC_INCHIKEY>
CSMKOKDOMVRRCB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
424.1302182

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
424.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)C(=N)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)C(=N)N.Cl

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.1302182

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  13  8
11  19  8
11  20  8
12  17  8
13  18  8
15  24  8
15  25  8
17  18  8
19  22  8
20  23  8
21  22  8
21  23  8
24  27  8
25  28  8
26  27  8
26  28  8
9  10  8
9  12  8

$$$$