Mrv1718003261822162D          

 58 61  0  0  0  0            999 V2000
    4.6440   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9295    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9295    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9295   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 15 21  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
 25  8  1  0  0  0  0
 26  5  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  1  0  0  0  0
 13 29  1  0  0  0  0
 30 14  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 34 18  1  0  0  0  0
 19 35  1  0  0  0  0
 36 25  2  0  0  0  0
 37 25  2  0  0  0  0
 38  9  1  0  0  0  0
 38 22  1  0  0  0  0
 39 11  1  0  0  0  0
 39 22  1  0  0  0  0
 12 40  1  0  0  0  0
 23 40  1  0  0  0  0
 10 41  1  0  0  0  0
 24 41  1  0  0  0  0
 42 20  1  0  0  0  0
 23 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 43  1  0  0  0  0
 10 44  1  6  0  0  0
 45 11  1  0  0  0  0
 12 46  1  6  0  0  0
 13 47  1  1  0  0  0
 48 14  1  0  0  0  0
 15 49  1  1  0  0  0
 16 50  1  6  0  0  0
 17 51  1  1  0  0  0
 52 18  1  0  0  0  0
 19 53  1  1  0  0  0
 54 20  1  0  0  0  0
 21 55  1  6  0  0  0
 56 22  1  0  0  0  0
 23 57  1  6  0  0  0
 24 58  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03990

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(S[C@@]2([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC3([H])C([H])(O)C([H])(CO)OC([H])(OC4=CC=C(C=C4)N(=O)=O)C3([H])O)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11?,12-,13-,14?,15-,16+,17-,18?,19-,20?,21+,22?,23+,24+/m1/s1

> <INCHI_KEY>
VWNONHZCCMYIGR-VGNFVTAUSA-N

> <FORMULA>
C24H35NO17S

> <MOLECULAR_WEIGHT>
641.596

> <EXACT_MASS>
641.162569389

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.4343379674211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-3.8889438820000004

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.420604488385582

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.967136945059417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995676911825

> <JCHEM_POLAR_SURFACE_AREA>
294.27000000000004

> <JCHEM_REFRACTIVITY>
138.68539999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03990

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4'-nitrophenyl-3i-thiolaminaritrioside

$$$$