598
  Mrv1909 07311917282D          

 37 39  0  0  1  0            999 V2000
    1.9953   -2.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -0.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    0.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -1.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    0.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -1.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -0.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5676   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -1.5045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2821   -1.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9966   -0.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7110   -1.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -2.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   -0.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    0.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821    0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    0.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 24  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 36  1  6  0  0  0
 26 28  1  0  0  0  0
 29 32  1  6  0  0  0
 30 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 29  1  0  0  0  0
 27 31  1  0  0  0  0
 31 34  1  1  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02675

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O10/c1-12(7-8-13-5-3-2-4-6-13)27-11-16(28)14-9-15(23(26)33)18(29)17(10-14)36-25-21(32)19(30)20(31)22(37-25)24(34)35/h2-6,9-10,12,16,19-22,25,27-32H,7-8,11H2,1H3,(H2,26,33)(H,34,35)/t12?,16?,19-,20-,21+,22-,25?/m0/s1

> <INCHI_KEY>
NPOZFWTUATUTMU-DSENARESSA-N

> <FORMULA>
C25H32N2O10

> <MOLECULAR_WEIGHT>
520.535

> <EXACT_MASS>
520.205695238

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.927058466920336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-(3-carbamoyl-2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.7514883654396687

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.425631931585073

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.490719888043788

> <JCHEM_PKA_STRONGEST_BASIC>
9.763063117540591

> <JCHEM_POLAR_SURFACE_AREA>
212.02999999999997

> <JCHEM_REFRACTIVITY>
128.70789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02675

> <NAME>
Labetalol C3 Glucuronidated Metabolite (VIII)

$$$$