Mrv1909 03122022132D          

 47 50  0  0  0  0            999 V2000
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    4.2838    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1419    0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8558    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9987    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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  5  7  1  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03069

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](N1C(O)CCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N4O6/c1-24(2)34(41-33(44)18-19-38-37(41)46)36(45)39-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)40-32(43)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,33-34,42,44H,18-23H2,1-4H3,(H,38,46)(H,39,45)(H,40,43)/t29-,30-,31-,33?,34-/m0/s1

> <INCHI_KEY>
HPKKKFWIOHKOLP-LEJDTGTFSA-N

> <FORMULA>
C37H48N4O6

> <MOLECULAR_WEIGHT>
644.813

> <EXACT_MASS>
644.357385282

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0031911145550031954

> <JCHEM_AVERAGE_POLARIZABILITY>
69.30702693991225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(6-hydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
4.533761523000001

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.58923172930669

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.051061664679386

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5274071240230827

> <JCHEM_POLAR_SURFACE_AREA>
140.23

> <JCHEM_REFRACTIVITY>
179.98000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(6-hydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03069

> <NAME>
Lopinavir M2 metabolite

$$$$