42614123
  -OEChem-05082412352D

 48 48  0     1  0  0  0  0  0999 V2000
    8.5991   -3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18  3  1  6  0  0  0
 20  3  1  1  0  0  0
 15  4  1  1  0  0  0
  4 35  1  0  0  0  0
 16  5  1  6  0  0  0
  5 36  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  2  0  0  0  0
  8 24  1  0  0  0  0
  8 46  1  0  0  0  0
  9 24  2  0  0  0  0
 10 26  1  0  0  0  0
 10 48  1  0  0  0  0
 11 26  2  0  0  0  0
 14 12  1  6  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 22 13  1  1  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  1  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42614123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPABAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgQQCAAACDz1wAeACALABgQIAAGQGAIAAAAAAAAAAIHIAAATUBYAgAQ3QAAHNgCXAAHzcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(2R,3R,4R,5S,6R)-3-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybutanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2R,3R,4R,5S,6R)-3-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-[[(2<I>R</I>)-2-amino-3-sulfanylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[(2R,3R,4R,5S,6R)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[(2R,3R,4R,5S,6R)-3-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxybutanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(2R,3R,4R,5S,6R)-3-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxysuccinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UHNHELGKNQMNGF-AOQKXWSCSA-N

> <PUBCHEM_XLOGP3_AA>
-5.8

> <PUBCHEM_EXACT_MASS>
398.09951608

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22N2O10S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC(CC(=O)O)C(=O)O)NC(=O)C(CS)N)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CS)N)O)O)O

> <PUBCHEM_CACTVS_TPSA>
210

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.09951608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
14  12  6
22  13  5
17  19  5
18  3  6
20  3  5
15  4  5
16  5  6

$$$$