Mrv0541 02231214432D          

 50 53  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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    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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    3.7935    0.2063    0.0000 C   0  0  0  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
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    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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>
InChIKey=NCDNCNXCDXHOMX-XGKFQTDJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
77.40001044463521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
720.312760056

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H48N6O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazol-5-ylmethyl 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_MASS>
720.944

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.229900439075639

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.678454624298016

> <JCHEM_PKA_STRONGEST_BASIC>
2.844087185870911

> <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>
ritonavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00503

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ritonavir

> <SYNONYMS>
Ritonavir; Ritonavirum

> <BRANDS>
Busvir; Empetus; Normune; Norvir

$$$$