Mrv0541 05041400472D          

 62 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB02683

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)([C@@]([H])(O)[C@@]([H])(OCC1=CC=C(C=C1)C1=CN=CC=C1)C(O)=N[C@@]([H])(C(C)C)C(O)=NC)[C@@]([H])(OCC1=CC=C(C=C1)C1=CN=CC=C1)C(O)=N[C@@]([H])(C(C)C)C(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1

> <INCHI_KEY>
FOBRXMROTNVGST-CXPJILFNSA-N

> <FORMULA>
C42H52N6O8

> <MOLECULAR_WEIGHT>
768.8977

> <EXACT_MASS>
768.38466267

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.012123363335658348

> <JCHEM_AVERAGE_POLARIZABILITY>
83.88061786188425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methyl-C-hydroxycarbonimidoyl)propyl]-2,5-bis({[4-(pyridin-3-yl)phenyl]methoxy})hexanediimidic acid

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
-2.8503566326579985

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-3.739358166242345

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.341418132353149

> <JCHEM_PKA_STRONGEST_BASIC>
12.499427499094436

> <JCHEM_POLAR_SURFACE_AREA>
215.05999999999995

> <JCHEM_REFRACTIVITY>
210.9352000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02683

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00666

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea428

$$$$