10981970
  -OEChem-05302104292D

 48 50  0     1  0  0  0  0  0999 V2000
    6.7619   -0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    1.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7619   -2.1234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7619   -2.1234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2619   -1.2574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7619   -0.3913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -0.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -2.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -2.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -1.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    0.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    1.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    0.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    0.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -3.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -2.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    0.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    1.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    3.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
  2 37  1  0  0  0  0
 12  3  1  6  0  0  0
  3 38  1  0  0  0  0
 13  4  1  1  0  0  0
  4 39  1  0  0  0  0
  5 17  1  0  0  0  0
  5 43  1  0  0  0  0
  6 26  1  0  0  0  0
  6 48  1  0  0  0  0
  7 26  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 34  1  0  0  0  0
 21  9  1  6  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  6  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  6  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10981970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAFgB8AAAHgAQCAAADDzhngYwyPLJlgCoAyTyTASCgCAhAiAImaGwbJgLNvLAsZmHcAhn0AHb6Af4+feegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-1H-indol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1H-indol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-[2-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1<I>H</I>-indol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-[2-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-1H-indol-3-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13+,14-,15-,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CPXSBHKDEPPWIX-RAYCSJGISA-N

> <PUBCHEM_XLOGP3_AA>
-3.7

> <PUBCHEM_EXACT_MASS>
366.14270105

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C(N2)C3C(C(C(C(O3)CO)O)O)O)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C(N2)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.14270105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
10  27  6
14  17  6
15  16  8
16  18  8
18  20  8
18  22  8
11  2  6
20  23  8
22  24  8
23  25  8
24  25  8
12  3  6
13  4  5
8  15  8
8  20  8
21  9  6

$$$$
