123626
 OpenBabel05082101102D

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.0000   -4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 24  1  0  0  0  0
  3 36  1  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  3  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123626

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
493

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAYCAAADAjBngw/yJLqEgCoAzT3XACSgCA1AiAO2CE4bNiIJvrAlZGEcYh23API2eeYkQIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[N-[(3,5-difluorophenyl)carbamoylamino]-C-methyl-carbonimidoyl]pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[[(3,5-difluoroanilino)-oxomethyl]hydrazinylidene]ethyl]-3-pyridinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[<I>N</I>-[(3,5-difluorophenyl)carbamoylamino]-<I>C</I>-methylcarbonimidoyl]pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
2-[N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[N-[[3,5-bis(fluoranyl)phenyl]carbamoylamino]-C-methyl-carbonimidoyl]pyridine-3-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[N-[(3,5-difluorophenyl)carbamoylamino]-C-methyl-carbonimidoyl]nicotinic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)

>  <PUBCHEM_IUPAC_INCHIKEY>
IRJQWZWMQCVOLA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
334.087747

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H12F2N4O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
334.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC(=O)NC1=CC(=CC(=C1)F)F)C2=C(C=CC=N2)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=NNC(=O)NC1=CC(=CC(=C1)F)F)C2=C(C=CC=N2)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.087747

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <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
12  14  8
13  15  8
13  16  8
14  18  8
15  20  8
16  19  8
18  23  8
19  22  8
20  22  8
7  10  8
7  23  8
8  11  1

$$$$
