4656408
  -OEChem-10281115192D

 35 36  0     1  0  0  0  0  0999 V2000
    6.6353   -0.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    3.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.3831    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    0.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    0.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    3.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1775    0.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 13 25  1  0  0  0  0
 15 21  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4656408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCjBngQ8yPLJkgCoAzX3XACCgCAxAiAI2aG4ZJgKIPrAlbGEYAhmlgDYyAdficCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]butanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(1H-indol-3-yl)ethanoylamino]butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(1H-indol-3-yl)acetyl]amino]succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
VAFNMNRKDDAKRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
290.090272

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
290.27136

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.090272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  3
12  17  8
16  18  8
17  20  8
18  20  8
7  12  8
7  13  8
8  13  8
8  9  8
9  12  8
9  16  8

$$$$