Mrv1909 06282223092D          

 31 32  0  0  0  0            999 V2000
    1.3805   -0.0223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9732    0.6920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2055   -0.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3314   -1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    1.4030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1484    0.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    0.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6162   -0.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -1.4030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2124    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.4098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -0.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -2.1140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3874    2.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    1.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    1.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    2.1313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -2.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.6885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2192   -2.1140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9836   -2.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -1.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6265    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    0.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.7437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  6  0  0  0
 24 28  1  1  0  0  0
 26 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
  7 10  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2  20  -1  31  -1
M  END
> <DATABASE_ID>
DB15880

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O

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

> <INCHI_KEY>
AVJBPWGFOQAPRH-FWMKGIEWSA-L

> <FORMULA>
C14H21NO15S

> <MOLECULAR_WEIGHT>
475.38

> <EXACT_MASS>
475.064287314

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999961305349958

> <JCHEM_AVERAGE_POLARIZABILITY>
40.055816712833696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-6-{[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-(sulfonatooxy)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <JCHEM_LOGP>
-6.404370540484223

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9437371020867666

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9100885172465611

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865013056007663

> <JCHEM_POLAR_SURFACE_AREA>
264.49999999999994

> <JCHEM_REFRACTIVITY>
99.01259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1-{[1-({5-amino-1-[(1-{[1-({1-[(1-{2-[(4-carbamimidamido-1-{[1-({1-[(1-{[({1-[({[1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-carboxyethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}butyl)carbamoyl]pyrrolidin-1-yl}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)-3-carbamoylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]pentyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]-4-(2-{2-[2-(6-amino-2-{2-[2-(2-{[3-amino-6-(carbamoylmethyl)-15-(1-hydroxyethyl)-12-(hydroxymethyl)-9-(2-methylpropyl)-4,7,10,13,16,24-hexaoxo-1-oxa-5,8,11,14,17-pentaazacyclotetracosan-18-yl]formamido}-3-methylbutanamido)-4-methylpentanamido]acetamido}hexanamido)-4-methylpentanamido]-3-hydroxypropanamido}-4-carbamoylbutanamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15880

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dermatan sulfate

> <SYNONYMS>
beta-Heparin; Chondroitin sulfate B; Chondroitinsulfuric acid type B; Dermatan 4-sulfate; Dermatan hydrogen sulfate; Dermatan L-iduronate; Dermatan sulfate, low molecular weight; Dermatan sulphate

> <SALTS>
Dermatan sulfate sodium

$$$$