Mrv0541 05031423502D          

 52 56  0  0  1  0            999 V2000
   -1.8107    7.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    5.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    5.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197    5.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    4.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7934   -1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    4.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    4.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -2.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    5.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    4.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.9909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5935    2.7982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2627    1.3489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0791    2.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9175    6.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7493    1.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    2.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    0.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    2.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    6.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    1.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662    2.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    7.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -0.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    3.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329    2.1532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    0.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    3.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    0.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568    2.7918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    5.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
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 25 13  1  0  0  0  0
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 29  9  1  0  0  0  0
 30 10  2  0  0  0  0
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 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
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 36 20  1  0  0  0  0
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 37 21  1  0  0  0  0
 37 32  1  0  0  0  0
 38 22  1  0  0  0  0
 33 39  1  1  0  0  0
 34 40  1  6  0  0  0
 35 41  1  6  0  0  0
 44  1  1  0  0  0  0
 44 35  1  0  0  0  0
 45 23  1  0  0  0  0
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 47 36  1  0  0  0  0
 47 37  1  0  0  0  0
 47 42  2  0  0  0  0
 47 43  2  0  0  0  0
 31 48  1  6  0  0  0
 32 49  1  1  0  0  0
 33 50  1  6  0  0  0
 34 51  1  1  0  0  0
 35 52  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04042

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(OC)C1=CC=C(CN2[C@]([H])(COC3=CC=CC=C3)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(COC3=CC=CC=C3)N(CC3=CC=C(CO)C=C3)S2(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35+/m1/s1

> <INCHI_KEY>
XLJNZONSWKENRP-VABIIVNOSA-N

> <FORMULA>
C35H40N2O9S

> <MOLECULAR_WEIGHT>
664.765

> <EXACT_MASS>
664.245451578

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2787490443601394e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
70.83779730828293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]phenyl}methyl)-7-{[4-(hydroxymethyl)phenyl]methyl}-3,6-bis(phenoxymethyl)-1lambda6,2,7-thiadiazepane-1,1-dione

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0719881340000006

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.139289438226509

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.657702798273569

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7968317222135646

> <JCHEM_POLAR_SURFACE_AREA>
149.22999999999996

> <JCHEM_REFRACTIVITY>
175.46730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04042

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00465

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol

$$$$