Mrv1718001051815252D          

 44 46  0  0  1  0            999 V2000
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   -1.7605   -4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8407   -3.6019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1298   -1.5751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.6396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4800    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -1.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -2.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -3.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -2.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -4.5374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4532   -6.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3886   -5.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -7.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 14 12  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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  6 33  1  0  0  0  0
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  5 35  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB05961

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)N[C@@H](C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1

> <INCHI_KEY>
QAHLFXYLXBBCPS-IZEXYCQBSA-N

> <FORMULA>
C33H44N4O6S

> <MOLECULAR_WEIGHT>
624.791

> <EXACT_MASS>
624.29815585

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.77847220954354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(1S)-1-{[(5S)-6-hydroxy-5-[N-(2-methylpropyl)4-aminobenzenesulfonamido]hexyl]carbamoyl}-2,2-diphenylethyl]carbamate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.093300171666666

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.775579034424975

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.302463450343769

> <JCHEM_PKA_STRONGEST_BASIC>
2.427413611581803

> <JCHEM_POLAR_SURFACE_AREA>
151.06

> <JCHEM_REFRACTIVITY>
172.0276

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(1S)-1-{[(5S)-6-hydroxy-5-[N-(2-methylpropyl)4-aminobenzenesulfonamido]hexyl]carbamoyl}-2,2-diphenylethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05961

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PPL-100

$$$$