Mrv1652305221920542D          

 85 88  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB022599

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(O)O[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(OS(O)(=O)=O)C([H])(O)O[C@@]2([H])C(O)=O)[C@]([H])(OS(O)(=O)=O)[C@@]([H])(CS(O)(=O)=O)[C@]1([H])O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]2([H])O[C@]([H])(COS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C26H41NO34S4/c1-4(28)27-7-9(30)8(29)6(2-52-63(43,44)45)53-24(7)56-15-10(31)11(32)25(58-19(15)21(36)37)55-13-5(3-62(40,41)42)14(60-64(46,47)48)26(59-22(13)38)57-16-12(33)17(61-65(49,50)51)23(39)54-18(16)20(34)35/h5-19,22-26,29-33,38-39H,2-3H2,1H3,(H,27,28)(H,34,35)(H,36,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,22-,23?,24+,25+,26-/m0/s1

> <INCHI_KEY>
ZFGMDIBRIDKWMY-PASTXAENSA-N

> <FORMULA>
C26H41NO34S4

> <MOLECULAR_WEIGHT>
1039.85

> <EXACT_MASS>
1039.039280225

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
86.41661559622943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(2S,3S,4S,5R,6S)-6-{[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-(sulfooxy)oxan-3-yl]oxy}-2-hydroxy-4-(sulfomethyl)-5-(sulfooxy)oxan-3-yl]oxy}-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-14.95765862122263

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
-2.172377814551953

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.632947682418589

> <JCHEM_PKA_STRONGEST_BASIC>
-4.39319156741153

> <JCHEM_POLAR_SURFACE_AREA>
555.0900000000001

> <JCHEM_REFRACTIVITY>
182.3234000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(2S,3S,4S,5R,6S)-6-{[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-(sulfooxy)oxan-3-yl]oxy}-2-hydroxy-4-(sulfomethyl)-5-(sulfooxy)oxan-3-yl]oxy}-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022599

> <GENERIC_NAME>
Heparin

$$$$