Mrv1652310211600102D          

 28 31  0  0  1  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0470    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    5.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    6.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    5.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12388

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](N[C@H]1CCN(C1)C1=CC=C(CC(O)=O)C=C1)C1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1

> <INCHI_KEY>
RZNUIYPHQFXBAN-XLIONFOSSA-N

> <FORMULA>
C24H26N2O2

> <MOLECULAR_WEIGHT>
374.484

> <EXACT_MASS>
374.199428085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.61813637225507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(3S)-3-{[(1R)-1-(naphthalen-1-yl)ethyl]amino}pyrrolidin-1-yl]phenyl}acetic acid

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
1.9606671734137708

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2298453031299434

> <JCHEM_PKA_STRONGEST_BASIC>
9.481623588295218

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
112.56679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(3S)-3-{[(1R)-1-(naphthalen-1-yl)ethyl]amino}pyrrolidin-1-yl]phenyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12388

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Evocalcet

> <SYNONYMS>
Evocalcet

$$$$