Mrv1652310211600292D          

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M  END
> <DATABASE_ID>
DB12462

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC[C@H]1CC[C@H](COC(=O)N(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27)/t17-,18-

> <INCHI_KEY>
NPDKXVKJRHPDQT-IYARVYRRSA-N

> <FORMULA>
C23H26ClNO5

> <MOLECULAR_WEIGHT>
431.91

> <EXACT_MASS>
431.1499506

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.24137651227506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(1r,4r)-4-({[(4-chlorophenyl)(phenyl)carbamoyl]oxy}methyl)cyclohexyl]methoxy}acetic acid

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
5.1200038029999995

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.099714389376472

> <JCHEM_PKA_STRONGEST_BASIC>
-1.11453060250874

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
113.22399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(1r,4r)-4-({[(4-chlorophenyl)(phenyl)carbamoyl]oxy}methyl)cyclohexyl]methoxy}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12462

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ralinepag

> <SYNONYMS>
2-{[(1r,4r)-4-(((4-chlorophenyl)(phenyl)carbamoyloxy)methyl)cyclohexy]methoxy} acetic acid; Ralinepag

$$$$