Mrv1718012031818352D          

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   -5.7158   -9.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  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
  5 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02191

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCN1CCC(CC1)OC(=O)NC1=CC=CC=C1C1=CC=CC=C1)C(=O)C1=CC=C(CN2CCC(CC2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H42N4O5/c1-37(33(40)28-13-11-26(12-14-28)25-39-19-15-29(16-20-39)34(41)42)23-24-38-21-17-30(18-22-38)44-35(43)36-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,29-30H,15-25H2,1H3,(H,36,43)(H,41,42)

> <INCHI_KEY>
ZVPVPYWMFMUFEZ-UHFFFAOYSA-N

> <FORMULA>
C35H42N4O5

> <MOLECULAR_WEIGHT>
598.744

> <EXACT_MASS>
598.315520468

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.58663670846448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({4-[(2-{4-[({[1,1'-biphenyl]-2-yl}carbamoyl)oxy]piperidin-1-yl}ethyl)(methyl)carbamoyl]phenyl}methyl)piperidine-4-carboxylic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
1.618932472942604

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.740986004596746

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.729744313550639

> <JCHEM_PKA_STRONGEST_BASIC>
8.898468702144637

> <JCHEM_POLAR_SURFACE_AREA>
102.42

> <JCHEM_REFRACTIVITY>
173.0173

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({4-[(2-{4-[({[1,1'-biphenyl]-2-yl}carbamoyl)oxy]piperidin-1-yl}ethyl)(methyl)carbamoyl]phenyl}methyl)piperidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02191

> <NAME>
THRX-195518

> <UNII>
A6X64T4LZ4

$$$$