Mrv1909 03272004202D          

 30 33  0  0  0  0            999 V2000
    1.7713   -3.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -3.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -4.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401   -4.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -2.6352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7318   -2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -1.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    0.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    0.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    2.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    3.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    4.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    2.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    2.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    3.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    2.7814    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  1  0  0  0  0
  5  1  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
  6 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 21 24  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 19 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12612

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC1=C(C=C(C=C1)C1=NC(=NO1)C1=C2CC[C@H](NCCO)C2=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1

> <INCHI_KEY>
XRVDGNKRPOAQTN-FQEVSTJZSA-N

> <FORMULA>
C23H24N4O3

> <MOLECULAR_WEIGHT>
404.47

> <EXACT_MASS>
404.184840649

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.060409544961168

> <JCHEM_AVERAGE_POLARIZABILITY>
45.20794173939561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{3-[(1S)-1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl}-2-(propan-2-yloxy)benzonitrile

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.9630434183333305

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.601142320012555

> <JCHEM_PKA_STRONGEST_BASIC>
8.963722064514151

> <JCHEM_POLAR_SURFACE_AREA>
104.2

> <JCHEM_REFRACTIVITY>
135.66010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ozanimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12612

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ozanimod

> <SYNONYMS>
Ozanimod; Ozanimodum

> <PRODUCTS>
ZEPOSIA 7-Day Starter Pack; ZEPOSIA Starter Kit; Zeposia

> <SALTS>
Ozanimod hydrochloride

$$$$