Mrv1572003311603052D          

 30 31  0  0  0  0            999 V2000
   -5.3383    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383   -0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0657    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    0.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    0.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.2010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -1.8432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6 10  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  2  0  0  0  0
  9  6  2  0  0  0  0
 10 26  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14 11  1  0  0  0  0
 15 30  1  0  0  0  0
 16 12  1  0  0  0  0
 10 18  1  1  0  0  0
 19  2  2  0  0  0  0
 20 23  2  0  0  0  0
 21  5  2  0  0  0  0
 22  6  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 15  1  0  0  0  0
 27 24  2  0  0  0  0
 28 25  1  0  0  0  0
 29 14  1  0  0  0  0
 30 29  1  0  0  0  0
 20  4  1  0  0  0  0
 11 27  1  0  0  0  0
 28 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001800

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClN2O3.ClH/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);1H/t22-;/m0./s1

> <INCHI_KEY>
PMXCGBVBIRYFPR-FTBISJDPSA-N

> <FORMULA>
C23H24Cl2N2O3

> <MOLECULAR_WEIGHT>
447.36

> <EXACT_MASS>
446.116398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.92979968016122

> <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 hydrochloride

> <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>
116.74850000000002

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001800

> <NAME>
Solabegron hydrochloride

> <DRUG_DRUGBANK_ID>
DB06190

> <DRUG_NAME>
Solabegron

> <CAS_NUMBER>
451470-34-1

> <UNII>
GU14FR8D4A

$$$$