108107
  -OEChem-04272401172D

 36 37  0     0  0  0  0  0  0999 V2000
    6.3301   -3.3450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  2  0  0  0  0
  6 17  1  0  0  0  0
  6 21  2  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgIQAAAADArBniQxsJLIEACoAydydACCgC0nECAJmAGgVMiIYGrA2THUIIhggQLIiGcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloro-pyrazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-diamino-N-[amino-(phenylmethyl)iminomethyl]-6-chloro-2-pyrazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-diamino-<I>N</I>-(<I>N</I>&apos;-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(azanyl)-6-chloranyl-N-[N'-(phenylmethyl)carbamimidoyl]pyrazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-diamino-N-(N'-benzylamidino)-6-chloro-pyrazinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
KXDROGADUISDGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
319.0948358

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14ClN7O

> <PUBCHEM_MOLECULAR_WEIGHT>
319.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.0948358

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  12  8
10  13  8
12  18  8
13  19  8
14  17  8
18  20  8
19  20  8
21  22  8
5  14  8
5  22  8
6  17  8
6  21  8

$$$$