Mrv1652310211600062D          

 37 40  0  0  0  0            999 V2000
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    1.9341   -6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -7.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -7.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -7.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -7.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -8.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -9.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -9.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -9.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341  -10.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197  -11.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486  -11.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -6.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -6.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -5.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -5.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644   -5.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499   -5.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7933   -5.8958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664   -6.1978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4914   -4.7688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5078   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -5.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12371

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC(=CC=C1CN1CC(C1)C(O)=O)C(\C)=N\OCC1=CC=C(C2CCCCC2)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+

> <INCHI_KEY>
KIHYPELVXPAIDH-HNSNBQBZSA-N

> <FORMULA>
C29H35F3N2O3

> <MOLECULAR_WEIGHT>
516.605

> <EXACT_MASS>
516.259977484

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.99021521658327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({4-[(1E)-1-({[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy}imino)ethyl]-2-ethylphenyl}methyl)azetidine-3-carboxylic acid

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
4.307383410625583

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3263010851255315

> <JCHEM_PKA_STRONGEST_BASIC>
8.497438543028188

> <JCHEM_POLAR_SURFACE_AREA>
62.13000000000001

> <JCHEM_REFRACTIVITY>
138.5995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({4-[(1E)-1-({[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy}imino)ethyl]-2-ethylphenyl}methyl)azetidine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12371

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Siponimod

> <SYNONYMS>
Siponimod

> <PRODUCTS>
Mayzent

> <SALTS>
Siponimod fumarate

$$$$