18377
  -OEChem-04262412182D

 37 38  0     0  0  0  0  0  0999 V2000
    2.5369   -0.7500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAwAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADAjDmAQwyINAAgCIAiXSWACCAAAlAgAIiAEIZMgIIDrAlZGEYQhihgDIyQcciACOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(N-(3-amino-2,4,6-triiodo-benzoyl)anilino)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(N-[(3-amino-2,4,6-triiodophenyl)-oxomethyl]anilino)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(<I>N</I>-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[3-azanyl-2,4,6-tris(iodanyl)phenyl]carbonyl-phenyl-amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(N-(3-amino-2,4,6-triiodo-benzoyl)anilino)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
FJYJNLIEGUTPIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
661.8060

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13I3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
662.00

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N(CCC(=O)O)C(=O)C2=C(C(=C(C=C2I)I)N)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N(CCC(=O)O)C(=O)C2=C(C(=C(C=C2I)I)N)I

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
661.8060

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
13  16  8
13  17  8
14  21  8
15  22  8
16  18  8
17  20  8
18  23  8
20  23  8
21  24  8
22  24  8

$$$$