9887812
  -OEChem-10051720493D

 52 54  0     1  0  0  0  0  0999 V2000
   -8.6648    2.9642   -1.6837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8748   -1.7084   -1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5916    1.3825   -0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8140   -0.5631   -1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -1.0699    0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -0.3452    0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979   -0.2384    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689   -1.0790    0.0122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1981   -0.2680    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -1.1510    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1152   -0.2289    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -0.8835    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -0.5740    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -0.0412    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2843    0.8434   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0607   -0.5428    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    0.3000    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -2.2584    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.9488    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -2.7910   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4341    1.6260   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2104    0.2399    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608   -0.0380   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    1.4810    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3971    1.3243    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664    0.8050   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    2.3239    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    1.9860    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    0.4535   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    0.2595    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    0.5384   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799   -1.8782    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    0.5051   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.2440    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.6743   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -1.9014    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -1.5490   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    0.6599    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    1.0285    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454    1.0738   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9268   -1.3847    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -2.9501   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -2.4130    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7456   -2.1215   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -3.8625   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9603    0.0049    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -0.9360   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    1.7705    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2980    1.9254    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    3.2400    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    2.6702    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4313    1.1365   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
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  5 37  1  0  0  0  0
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  6 12  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 11  1  0  0  0  0
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 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06190

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CNCCNC1=CC(=CC=C1)C1=CC(=CC=C1)C(O)=O)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1

> <INCHI_KEY>
LLDXOPKUNJTIRF-QFIPXVFZSA-N

> <FORMULA>
C23H23ClN2O3

> <MOLECULAR_WEIGHT>
410.9

> <EXACT_MASS>
410.1397203

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.24093537250656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3'-[(2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)amino]-[1,1'-biphenyl]-3-carboxylic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
1.6102370854446755

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.032897381973182

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.005995031935716

> <JCHEM_PKA_STRONGEST_BASIC>
9.017968300196952

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
116.7485

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-[(2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)amino]-[1,1'-biphenyl]-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$