Mrv1572003311603042D          

 30 32  0  0  0  0            999 V2000
    3.7162    1.0145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.4490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2412    3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    1.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -3.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06190

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB06190

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Solabegron

> <SYNONYMS>
Solabegron

> <SALTS>
Solabegron hydrochloride

$$$$