85362
  -OEChem-08092309012D

 37 38  0     1  0  0  0  0  0999 V2000
    7.6138   -0.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -1.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.6388    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
    8.5458    2.5398    0.0000 N   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
    5.9674    0.2264    0.0000 C   0  0  1  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
    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
    2.8660   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.3336    0.0000 C   0  0  2  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
    2.0000   -2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    3.0779    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
    5.5534    0.6878    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
    2.8660   -0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    1.8722    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
    7.3609    3.4920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854    3.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380    2.6639    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
    8.9598    2.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  8  4  1  6  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
 16  6  1  6  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
375

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCjBngQ+yPLJkgCoAzX3XACCgCAxAiAI2aG4ZJgKYPLAkbGUYAhklgDYyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-aminopropanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WUGMRIBZSVSJNP-UFBFGSQYSA-N

> <PUBCHEM_XLOGP3>
-2.2

> <PUBCHEM_EXACT_MASS>
275.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
275.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.12699141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  17  8
13  18  8
17  19  8
18  19  8
8  4  6
5  11  8
5  12  8
16  6  6
9  10  8
9  12  8

$$$$
