Mrv0541 05041412062D          

 81 85  0  0  1  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -5.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6157  -10.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999  -10.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -8.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757   -8.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1494   -8.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336   -8.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401  -10.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558  -10.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7578  -10.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421  -10.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6157   -8.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999   -8.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1494  -10.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336  -10.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -8.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915   -8.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  6  0  0  0
  8  3  1  6  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 22 13  1  0  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 32  2  1  0  0  0  0
 33  3  1  0  0  0  0
 34  4  1  0  0  0  0
 35  5  1  0  0  0  0
 11 36  1  6  0  0  0
 12 37  1  1  0  0  0
 13 38  1  6  0  0  0
 14 39  1  6  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  6  0  0  0
 18 43  1  6  0  0  0
 19 44  1  1  0  0  0
 20 45  1  6  0  0  0
 21 46  1  1  0  0  0
 47 10  1  0  0  0  0
 47 26  1  0  0  0  0
 48  9  1  0  0  0  0
 48 27  1  0  0  0  0
 49  7  1  0  0  0  0
 49 28  1  0  0  0  0
 50  6  1  0  0  0  0
 50 29  1  0  0  0  0
 51  8  1  0  0  0  0
 51 30  1  0  0  0  0
 22 52  1  1  0  0  0
 26 52  1  6  0  0  0
 23 53  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  1  0  0  0
 24 55  1  6  0  0  0
 29 55  1  6  0  0  0
 25 56  1  6  0  0  0
 30 56  1  1  0  0  0
  6 57  1  6  0  0  0
  7 58  1  1  0  0  0
  8 59  1  1  0  0  0
  9 60  1  6  0  0  0
 10 61  1  6  0  0  0
 11 62  1  1  0  0  0
 12 63  1  6  0  0  0
 13 64  1  1  0  0  0
 14 65  1  1  0  0  0
 15 66  1  6  0  0  0
 16 67  1  6  0  0  0
 17 68  1  1  0  0  0
 18 69  1  1  0  0  0
 19 70  1  6  0  0  0
 20 71  1  1  0  0  0
 21 72  1  6  0  0  0
 22 73  1  6  0  0  0
 23 74  1  6  0  0  0
 24 75  1  1  0  0  0
 25 76  1  1  0  0  0
 26 77  1  1  0  0  0
 27 78  1  1  0  0  0
 28 79  1  6  0  0  0
 29 80  1  1  0  0  0
 30 81  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01719

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(S)O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(S[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(S[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1

> <INCHI_KEY>
HQMKYAZGNUQLJB-DCFYERRSSA-N

> <FORMULA>
C30H52O23S3

> <MOLECULAR_WEIGHT>
876.915

> <EXACT_MASS>
876.20615004

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022254954637324263

> <JCHEM_AVERAGE_POLARIZABILITY>
82.87859323510617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-8.426511658333334

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.894197091414075

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.643336185995894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.663061409049168

> <JCHEM_POLAR_SURFACE_AREA>
388.29000000000013

> <JCHEM_REFRACTIVITY>
184.49860000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01719

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03067

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thio-Maltopentaose

$$$$