25200879
  -OEChem-05302104312D

 39 40  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
    9.2601   -0.8498    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
   10.5493    0.3069    0.0000 N   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
    7.9244    0.6388    0.0000 C   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
    4.9889    0.0201    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
    3.7320   -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
    5.9674    0.2264    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
    7.5673    2.3336    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
    9.5708    0.1007    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
    7.0640    0.7938    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
    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
    5.8640    1.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293    1.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    1.4203    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
    4.8709   -3.1292    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
   10.9634   -0.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419    0.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 21  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25200879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCjBngQ8yPLJkgCoAzX3XACCgCAxAiAI2aG4ZJgKIPLAlbGEYAhklgDYyAecn8CegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]-5-oxo-pentanoic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
DVJIJAYHBZALOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
303.12190603

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
303.31

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

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

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.12190603

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  16  8
12  13  8
12  18  8
13  19  8
18  20  8
19  22  8
20  22  8
6  13  8
6  16  8
8  9  3

$$$$
