Mrv0541 09021316172D          

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    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
    8.0803    1.0313    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
    3.7935    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6812    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   -2.6812    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
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    7.9572   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01183

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)N[C@@H](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/C30H39N5O5S/c1-20(2)27(35-29(38)31-3)28(37)33-23(14-21-10-6-4-7-11-21)16-26(36)25(15-22-12-8-5-9-13-22)34-30(39)40-18-24-17-32-19-41-24/h4-13,17,19-20,23,25-27,36H,14-16,18H2,1-3H3,(H,33,37)(H,34,39)(H2,31,35,38)/t23-,25-,26-,27-/m0/s1

> <INCHI_KEY>
UVQJGJZZUNOHCX-MNUOIFNESA-N

> <FORMULA>
C30H39N5O5S

> <MOLECULAR_WEIGHT>
581.726

> <EXACT_MASS>
581.267190073

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.5065045928837073e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
61.04838705847155

> <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)-3-methyl-2-[(methylcarbamoyl)amino]butanamido]-1,6-diphenylhexan-2-yl]carbamate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.166781323333331

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.298768964816432

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.705565571896615

> <JCHEM_PKA_STRONGEST_BASIC>
2.403695029969776

> <JCHEM_POLAR_SURFACE_AREA>
141.68

> <JCHEM_REFRACTIVITY>
156.7548

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01183

> <NAME>
Ritonavir metabolite M11

> <UNII>
65L8ALZ6FJ

$$$$