Mrv0541 02231216082D          

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M  END
> <DATABASE_ID>
DB02341

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@@H](NC(=O)C1=CC=C(C=C1)C(=O)N1CCOCC1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1

> <INCHI_KEY>
XQAMVCHQGHAELT-YPAWHYETSA-N

> <FORMULA>
C29H37F5N4O6

> <MOLECULAR_WEIGHT>
632.6193

> <EXACT_MASS>
632.263325961

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.808335500169091e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
59.49127167429974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2R)-3-methyl-2-{[4-(morpholine-4-carbonyl)phenyl]formamido}butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.3110166016666644

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.456963701089983

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.318187711741572

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9789505686974488

> <JCHEM_POLAR_SURFACE_AREA>
125.12

> <JCHEM_REFRACTIVITY>
148.06229999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02341

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02880

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mdl 101,146

$$$$