Mrv0541 02231217172D          

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M  END
> <DATABASE_ID>
DB03932

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)N3CC3=CC=C4C(C=CC(OC)=C4CO)=C3)[C@H]12

> <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-/m1/s1

> <INCHI_KEY>
InChIKey=WPVRNXUYVXQXPY-UVJQNAMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.88153220097281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
603.355988305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H49NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7R,8R,8aS)-8-{2-[(2R,4S)-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 (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.185631216999999

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MASS>
603.7881

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.228075967256423

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.616740028707483

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4866528486093533

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
174.37079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,7R,8R,8aS)-8-{2-[(2R,4S)-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 (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03932

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LFA703

$$$$