Mrv1652304202022172D          

 32 33  0  0  1  0            999 V2000
   14.1858   -6.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8932   -5.8513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8931   -5.0263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1785   -4.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4711   -5.0226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4712   -5.8476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6602   -7.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6602   -8.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3747   -8.9412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0892   -8.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0892   -7.7037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3747   -7.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782   -8.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147   -8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3747   -9.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458   -7.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1860   -7.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976   -4.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595   -4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7600   -6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945   -6.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413   -7.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9457   -6.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5947   -7.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2975   -7.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2998   -4.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8686   -7.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595   -3.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0450   -3.3746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3306   -2.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4575   -2.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325   -4.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  6  0  0  0
  9 15  1  1  0  0  0
  7 16  1  1  0  0  0
 11 17  1  1  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  5 19  1  1  0  0  0
  6 20  1  1  0  0  0
  2 21  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 24 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  14  15  16
M  SAL   1 15  17  18  19  20  21  22  23  24  25  27  28  29  30  31  32
M  SDI   1  4   16.2989   -4.2073   16.2981   -5.0323
M  SDI   1  4   10.9222   -8.9336   10.9307   -8.1086
M  SBL   1  2  13  27
M  SMT   1 n
M  END
> <DATABASE_ID>
FDB112385

> <DATABASE_NAME>
foodb

> <SMILES>
[H]O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO15S/c1-3(16)15-5-10(6(17)4(28-13(5)23)2-27-31(24,25)26)29-14-9(20)7(18)8(19)11(30-14)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1

> <INCHI_KEY>
HMCUNCSRFXXUOR-YHCGEDBISA-N

> <FORMULA>
(C14H21NO14S)nH2O

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-1.54

> <ALOGPS_LOGS>
-0.88

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e+01 g/l

> <FOODB_ID>
FDB112385

> <GENERIC_NAME>
Chondroitin 6-sulfate

$$$$