Mrv0541 02231217222D          

 47 51  0  0  1  0            999 V2000
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    3.3221   -6.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -5.8873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6566   -6.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8671   -6.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -5.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6376   -5.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1057   -5.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -5.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04042

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H](O)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-/m0/s1

> <INCHI_KEY>
InChIKey=XLJNZONSWKENRP-DEVDXAACSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
68.86851454772467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
664.245451578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H40N2O9S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0719881340000006

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
664.765

> <JCHEM_MDDR_LIKE_RULE>
1

> <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>
149.23000000000002

> <JCHEM_REFRACTIVITY>
175.4673

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04042

> <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

$$$$