Mrv1652304281718152D          

 33 34  0  0  0  0            999 V2000
   -4.8432    0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578    0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723    0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578    1.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    1.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8696    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    1.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -1.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -0.6514    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -1.4778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -1.8349    0.0000 Cl  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>
DBSALT002379

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.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.ClH/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);1H/t20-;/m1./s1

> <INCHI_KEY>
BQGSCEAKPBWIDI-VEIFNGETSA-N

> <FORMULA>
C25H32ClF2NO4

> <MOLECULAR_WEIGHT>
483.98

> <EXACT_MASS>
483.1987925

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.23460681515056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002379

> <NAME>
Ronacaleret hydrochloride

> <DRUG_DRUGBANK_ID>
DB05255

> <DRUG_NAME>
Ronacaleret

> <CAS_NUMBER>
702686-96-2

> <UNII>
LZM2DSH251

$$$$