Mrv0541 09021316102D          

 51 54  0  0  1  0            999 V2000
   10.4027    0.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -1.1082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3659    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631    1.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447   -2.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3659    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4562    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7219    0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5494    1.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00385

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)(C)O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N6O6S2/c1-24(2)32(42-35(46)43(5)20-28-22-50-34(40-28)37(3,4)48)33(45)39-27(16-25-12-8-6-9-13-25)18-31(44)30(17-26-14-10-7-11-15-26)41-36(47)49-21-29-19-38-23-51-29/h6-15,19,22-24,27,30-32,44,48H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1

> <INCHI_KEY>
CLEDZMPJHBBTNZ-QJANCWQKSA-N

> <FORMULA>
C37H48N6O6S2

> <MOLECULAR_WEIGHT>
736.944

> <EXACT_MASS>
736.307674678

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.5589610028171147e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
77.10723731699935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1,3-thiazol-5-yl)methyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-2-[({[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl}(methyl)carbamoyl)amino]-3-methylbutanamido]-1,6-diphenylhexan-2-yl]carbamate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
4.1625419899999985

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.781432414818063

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.180823932560477

> <JCHEM_PKA_STRONGEST_BASIC>
2.4242329767450608

> <JCHEM_POLAR_SURFACE_AREA>
166.00999999999996

> <JCHEM_REFRACTIVITY>
196.3004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00385

> <NAME>
Hydroxy Ritonavir

> <UNII>
JN1D7K606N

$$$$