24761366
  -OEChem-05042415442D

 38 40  0     0  0  0  0  0  0999 V2000
    6.8671    1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 N   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
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7500    0.0000 C   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
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.7708    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
    4.2690   -0.2500    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
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 26  1  0  0  0  0
  5 38  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 29  1  0  0  0  0
 19 23  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24761366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgIACAAADA6BmAAyyIMAAgCIAqXSWACCAAAlAgAIiAGAbshIJjLBlbGEcQhkxAHI2ceZ2aOeiAAAAAAQAAAQAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[acetyl-(3-chloro-1,4-dioxo-2-naphthyl)amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[acetyl-(3-chloro-1,4-dioxo-2-naphthalenyl)amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[acetyl-(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[acetyl-(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[3-chloranyl-1,4-bis(oxidanylidene)naphthalen-2-yl]-ethanoyl-amino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[acetyl-(3-chloro-1,4-diketo-2-naphthyl)amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H12ClNO5/c1-10(22)21(12-8-6-11(7-9-12)19(25)26)16-15(20)17(23)13-4-2-3-5-14(13)18(16)24/h2-9H,1H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
SLPYZNNPGREBMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
369.0404002

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12ClNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
369.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N(C1=CC=C(C=C1)C(=O)O)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N(C1=CC=C(C=C1)C(=O)O)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.0404002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
12  18  8
12  19  8
15  20  8
16  21  8
18  22  8
19  23  8
20  21  8
22  24  8
23  24  8
9  10  8
9  15  8

$$$$