71242808
  -OEChem-10051722453D

 54 57  0     1  0  0  0  0  0999 V2000
    8.5615    1.9875    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756    2.5234    0.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.2176    0.2649 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8074   -1.8967   -1.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -1.3348   -0.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4680   -2.2135    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -1.1922   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.6637    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -1.6632   -0.4761 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8488   -0.8684    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -0.2720   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -2.7326   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -0.9295    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.4535   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    0.4015    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.3410   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    1.7154   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192   -0.5756    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -0.0995   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393   -0.1607   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   -0.2001    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.6330   -2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    2.3170   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    2.3889    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    0.2182   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    0.4838    2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772    1.7758    1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    1.6882    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -0.3344    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -3.2641    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -2.1648    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -2.0300   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -0.2537   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -2.4554    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -0.8163    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -2.8957   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -1.8538    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -2.6693   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133   -2.6141   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -3.7408   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093   -1.2380    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -0.3987   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -0.1624   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -0.6235    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    0.2225   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.2096    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    2.1080   -3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    3.3257   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    3.3994    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500   -0.0186   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709   -0.3675    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    0.0063    3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333    2.3073    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288    2.9389    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 54  1  0  0  0  0
  2 28  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 14 19  2  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12388

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RZNUIYPHQFXBAN-XLIONFOSSA-N/SDF?record_type=3d

> <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

$$$$