Mrv1909 12152018132D          

 32 35  0  0  0  0            999 V2000
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   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5828   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
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  7 29  1  0  0  0  0
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 29 32  2  0  0  0  0
  4 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16123

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=CC=C(COC2=CC3=C(C=C2)C(C)=C(CN2CC(C2)C(O)=O)CC3)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)

> <INCHI_KEY>
QDDQIPUKAXBMBX-UHFFFAOYSA-N

> <FORMULA>
C27H33NO4

> <MOLECULAR_WEIGHT>
435.564

> <EXACT_MASS>
435.240958547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.021042925304841836

> <JCHEM_AVERAGE_POLARIZABILITY>
51.03120347280357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl}methyl)azetidine-3-carboxylic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
2.6985182348980654

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.047537127332264

> <JCHEM_PKA_STRONGEST_BASIC>
8.663001214866451

> <JCHEM_POLAR_SURFACE_AREA>
59.0

> <JCHEM_REFRACTIVITY>
127.37639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16123

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ceralifimod

> <SYNONYMS>
Ceralifimod

$$$$