Mrv0541 02231216322D          

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M  END
> <DATABASE_ID>
DB02888

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCC1=CC=CC=C1)CCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1

> <INCHI_KEY>
NBYCDVVSYOMFMS-VMPREFPWSA-N

> <FORMULA>
C35H42F2N2O6

> <MOLECULAR_WEIGHT>
624.7146

> <EXACT_MASS>
624.301093496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03501751454754875

> <JCHEM_AVERAGE_POLARIZABILITY>
64.55379445270438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
6.879235970666666

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.559765886806922

> <JCHEM_POLAR_SURFACE_AREA>
87.19000000000001

> <JCHEM_REFRACTIVITY>
165.88309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02888

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FKB-001

$$$$