
  Mrv1909 03042017172D          

 50 53  0  0  0  0            999 V2000
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    0.6327   -0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7700    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0262   -2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159   -0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    1.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9453    1.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3436   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1303    0.2373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5405   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
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  7 12  1  0  0  0  0
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 48 50  1  0  0  0  0
 15 20  1  0  0  0  0
 33 37  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00503

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)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/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1

> <INCHI_KEY>
NCDNCNXCDXHOMX-XGKFQTDJSA-N

> <FORMULA>
C37H48N6O5S2

> <MOLECULAR_WEIGHT>
720.944

> <EXACT_MASS>
720.312760056

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.567839461739608e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
76.22925924212133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
5.221782032999997

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.229900439075633

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.678454624298016

> <JCHEM_PKA_STRONGEST_BASIC>
2.844087185870912

> <JCHEM_POLAR_SURFACE_AREA>
145.77999999999997

> <JCHEM_REFRACTIVITY>
194.5924

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00503

> <SECONDARY_ACCESSION_NUMBERS>
APRD00312

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ritonavir

> <SYNONYMS>
Ritonavir; Ritonavirum

> <PRODUCTS>
Auro-ritonavir; Holkira Pak; Kaletra; Lopinavir and Ritonavir; Lopinavir and ritonavir; Lopinavir-Ritonavir; Lopinavir/ritonavir Mylan; Norvir; Norvir Sec; Paxlovid; Ritonavir; Ritonavir Mylan; Technivie; Viekira Pak; Viekira XR; Viekirax

> <INTERNATIONAL_BRANDS>
Busvir; Empetus; Normune

$$$$
