70484169
  -OEChem-05102413312D

 51 52  0     1  0  0  0  0  0999 V2000
    8.6130    2.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    0.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2594    2.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6166    0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    0.1892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -3.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382   -1.7119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -0.9676    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9452    3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702    1.1397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3024    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895    4.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9487    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713   -0.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -1.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9771   -0.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636    1.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198    1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0736   -0.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -2.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388    4.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    4.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159    3.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1036    3.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1510    4.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754    4.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868    3.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7394    2.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    2.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -4.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449   -1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   -2.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661    2.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 50  1  0  0  0  0
  4 25  1  0  0  0  0
  4 51  1  0  0  0  0
  5 24  2  0  0  0  0
 13  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 44  1  0  0  0  0
  8 10  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 25 26  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70484169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADGzhngY+zvLJlgCoAzX3XACCgCAxIiAI2aG+bJgKZvbCkbOXcAhl9hHY2Ae42fKOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-tert-butoxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[2-amino-3-(5-hydroxy-1<I>H</I>-indol-3-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[2-azanyl-3-(5-oxidanyl-1H-indol-3-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-tert-butoxy-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N3O5/c1-18(2,3)26-9-15(17(24)25)21-16(23)13(19)6-10-8-20-14-5-4-11(22)7-12(10)14/h4-5,7-8,13,15,20,22H,6,9,19H2,1-3H3,(H,21,23)(H,24,25)/t13?,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UATLUTSINRWGPV-WUJWULDRSA-N

> <PUBCHEM_XLOGP3>
-1.2

> <PUBCHEM_EXACT_MASS>
363.17942091

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OCC(C(=O)O)NC(=O)C(CC1=CNC2=C1C=C(C=C2)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC[C@@H](C(=O)O)NC(=O)C(CC1=CNC2=C1C=C(C=C2)O)N

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.17942091

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  14  8
12  18  8
14  17  8
14  22  8
17  23  8
22  25  8
23  26  8
25  26  8
13  6  5
7  17  8
7  18  8
10  8  3

$$$$