Mrv0541 05031423372D          

 52 56  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB03932

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CC)C(=O)O[C@@]1([H])C[C@@]([H])(C)C=C2C=C[C@]([H])(C)[C@]([H])(CC[C@@]3([H])C[C@@]([H])(O)CC(=O)N3CC3=CC4=C(C=C3)C(CO)=C(OC)C=C4)[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34-,36-/m0/s1

> <INCHI_KEY>
WPVRNXUYVXQXPY-YFAYRSKXSA-N

> <FORMULA>
C37H49NO6

> <MOLECULAR_WEIGHT>
603.7881

> <EXACT_MASS>
603.355988305

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6726568039699504e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
68.05190759967209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7S,8S,8aR)-8-{2-[(2S,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.185631216999999

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.228075967256425

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.616740028707483

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4917497846221552

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
174.37080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03932

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00387

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LFA703

$$$$