Mrv0541 02231218002D          

 50 55  0  0  1  0            999 V2000
    9.3861    0.6167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    4.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    4.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7987    1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736   -0.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103    0.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103   -0.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    1.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -3.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    3.5766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6868    4.3613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0993    3.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6117    3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    4.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8137    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    1.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9572    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5296    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5296   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7917   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -3.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    2.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    4.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
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 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04887

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](CC1=CC=C(OCC2=CSC(C)=N2)C=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1

> <INCHI_KEY>
JORVRJNILJXMMG-OLNQLETPSA-N

> <FORMULA>
C33H41N3O10S2

> <MOLECULAR_WEIGHT>
703.823

> <EXACT_MASS>
703.223335927

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.949073827337771e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
73.52960895097783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-4-[N-(2-methylpropyl)2H-1,3-benzodioxole-5-sulfonamido]butan-2-yl]carbamate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.6991082809999996

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.141914133505747

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.1834866983867

> <JCHEM_PKA_STRONGEST_BASIC>
2.604440184925379

> <JCHEM_POLAR_SURFACE_AREA>
154.98000000000002

> <JCHEM_REFRACTIVITY>
173.60979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04887

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Brecanavir

> <SYNONYMS>
Brecanavir

$$$$