Mrv0541 07221312492D          

 20 20  0  0  0  0            999 V2000
   -3.1527   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    0.6482    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 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
 13 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00809

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNCC(O)COC1=C(Cl)C=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)

> <INCHI_KEY>
IZPPAHZRVDTEHO-UHFFFAOYSA-N

> <FORMULA>
C14H20ClNO4

> <MOLECULAR_WEIGHT>
301.766

> <EXACT_MASS>
301.10808584

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009972626987309052

> <JCHEM_AVERAGE_POLARIZABILITY>
32.085292449561365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.06592022764465283

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.088421124780723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8740749867456974

> <JCHEM_PKA_STRONGEST_BASIC>
9.757485041070858

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
77.1427

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00809

> <NAME>
carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid

$$$$