Mrv1909 12041923362D          

 30 33  0  0  0  0            999 V2000
    0.6649   -0.8302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2498   -1.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    0.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -1.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311   -2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -0.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    0.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -0.8310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  2  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  1  0  0  0
 16 17  1  0  0  0  0
 19  9  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 13  1  0  0  0  0
 19 20  2  0  0  0  0
  5  6  2  0  0  0  0
  9 10  2  0  0  0  0
 19  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
  1  3  1  6  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 12 20  1  0  0  0  0
  4  5  1  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 13 14  2  0  0  0  0
 28  8  1  0  0  0  0
  6  7  1  0  0  0  0
 27 29  2  0  0  0  0
 14 15  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12571

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(C1=NOC(NC(=N)N2CCOCC2)=C1)C1=CC=C(C(F)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1

> <INCHI_KEY>
MYTIJGWONQOOLC-HNNXBMFYSA-N

> <FORMULA>
C22H23FN4O2

> <MOLECULAR_WEIGHT>
394.45

> <EXACT_MASS>
394.18050416

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.39120073112788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(1S)-1-{2-fluoro-[1,1'-biphenyl]-4-yl}ethyl]-1,2-oxazol-5-yl}morpholine-4-carboximidamide

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.020783816333334

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.489101436074928

> <JCHEM_POLAR_SURFACE_AREA>
74.38000000000001

> <JCHEM_REFRACTIVITY>
121.2714

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12571

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rimacalib

> <SYNONYMS>
Rimacalib

$$$$