Mrv1652304281718132D          

 32 34  0  0  0  0            999 V2000
   -4.8432    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2724    0.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579    1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    0.8311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8696    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    0.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    1.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -0.8300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -1.6563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
  8  9  2  0  0  0  0
 16 18  1  0  0  0  0
  3  5  2  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 18 20  1  0  0  0  0
  1  3  1  0  0  0  0
 18 21  1  0  0  0  0
 10 11  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11  6  1  0  0  0  0
  2  6  1  0  0  0  0
 23 26  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  1  0  0  0  0
 25 26  2  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
  6  7  2  0  0  0  0
 27 28  2  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
  3  4  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 14 15  1  0  0  0  0
  9 31  1  0  0  0  0
  7  8  1  0  0  0  0
  8 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05255

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CC1CC2=C(C1)C=CC=C2)NC[C@@H](O)COC1=CC(CCC(O)=O)=CC(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/t20-/m1/s1

> <INCHI_KEY>
FQJISUPNMFRIFZ-HXUWFJFHSA-N

> <FORMULA>
C25H31F2NO4

> <MOLECULAR_WEIGHT>
447.523

> <EXACT_MASS>
447.222114808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.7780896593452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(2R)-3-{[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy]-4,5-difluorophenyl}propanoic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.208163674042604

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.087680848172251

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.227717930547532

> <JCHEM_PKA_STRONGEST_BASIC>
9.95787752859128

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
118.3627

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ronacaleret

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05255

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ronacaleret

> <SYNONYMS>
Ronacaleret

> <SALTS>
Ronacaleret hydrochloride

$$$$