446323
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 29 29  0     0  0  0  0  0  0999 V2000
   -0.2916    1.3335    1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250   -1.1047   -1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864   -0.6037    1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -2.8423   -0.3872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -4.2087    0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -4.0132   -1.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -6.1505   -0.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -2.1457    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -2.8432    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.7546    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -2.1451    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -0.7627    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -0.0694    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -2.2565   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -0.0084    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803   -3.0325   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -4.7819   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -2.6765    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -0.2281   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    1.0062    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -3.7481   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7391   -3.5382   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2566   -3.7716   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8140   -2.3491   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -6.6935   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -6.5742   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -3.0593   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -4.4241   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.7787    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAiBmAAzyILAAgCoAiXSfACCAAElAgAIiAEAfMgIZjLAlZGUcQhk1AHI2Ye82SOeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-acetamido-3-guanidino-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-acetamido-3-(diaminomethylideneamino)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-acetamido-3-(diaminomethylideneamino)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-acetamido-3-[bis(azanyl)methylideneamino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-acetamido-3-guanidino-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
UDQJOWCVSMIZJP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
236.09094

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
236.22728

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C=C(C=C1)C(=O)O)N=C(N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C=C(C=C1)C(=O)O)N=C(N)N

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.09094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
12  13  8
8  12  8
8  9  8
9  11  8

$$$$