68417546
  -OEChem-05102423522D

 30 31  0     0  0  0  0  0  0999 V2000
    2.0000    2.9321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118   -2.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -2.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    3.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    3.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301   -1.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364   -1.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6044   -2.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68417546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgIQCAAADArBmCQwyIPAAgCIAiXSWACCAAAhBwAIiIGIZogKYDLBl7GUIAhglgDYyAcciICOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(5-chloro-2-oxo-indolin-1-yl)acetyl]amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(5-chloro-2-oxo-3H-indol-1-yl)-1-oxoethyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-(5-chloro-2-oxo-3<I>H</I>-indol-1-yl)acetyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[2-(5-chloro-2-oxo-3H-indol-1-yl)acetyl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(5-chloranyl-2-oxidanylidene-3H-indol-1-yl)ethanoylamino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(5-chloro-2-keto-indolin-1-yl)acetyl]amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11ClN2O4/c13-8-1-2-9-7(3-8)4-11(17)15(9)6-10(16)14-5-12(18)19/h1-3H,4-6H2,(H,14,16)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
NQEDPXJYMHBOJH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
282.0407345

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
282.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=C(C=CC(=C2)Cl)N(C1=O)CC(=O)NCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=C(C=CC(=C2)Cl)N(C1=O)CC(=O)NCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.0407345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
13  16  8
14  17  8
16  17  8
8  13  8
8  9  8
9  14  8

$$$$