Mrv1533005111518332D          

 54 58  0  0  1  0            999 V2000
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   11.4224   -6.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5674   -5.1035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2774   -5.1035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.2687   -5.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9699   -5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8749   -5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8248   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4224   -3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4137   -5.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311   -5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4224   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1149   -5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298   -5.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1149   -6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8987   -5.2272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -5.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298   -6.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8987   -6.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3937   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -6.6298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2136   -5.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961   -6.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -6.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -7.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8514   -7.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5659   -7.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5659   -6.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8514   -6.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2598   -2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2594   -1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8405   -1.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8408   -2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  6  8  1  0  0  0  0
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  7 10  1  6  0  0  0
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  8 12  1  1  0  0  0
 10 13  1  0  0  0  0
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 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
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 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  2  0  0  0  0
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  2 41  1  0  0  0  0
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 41 46  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09065

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1

> <INCHI_KEY>
ZCIGNRJZKPOIKD-CQXVEOKZSA-N

> <FORMULA>
C40H53N7O5S2

> <MOLECULAR_WEIGHT>
776.03

> <EXACT_MASS>
775.354960183

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
83.42300575992331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1,3-thiazol-5-yl)methyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.985280279666665

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.652460403058754

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.178094528216644

> <JCHEM_PKA_STRONGEST_BASIC>
6.6925062634645505

> <JCHEM_POLAR_SURFACE_AREA>
138.02

> <JCHEM_REFRACTIVITY>
211.48929999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[(2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09065

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cobicistat

> <SYNONYMS>
1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate; Cobicistat

> <PRODUCTS>
Evotaz; Genvoya; Prezcobix; Rezolsta; Stribild; Stribild Access; Symtuza; Tybost

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