598
  Mrv1909 07311917172D          

 37 39  0  0  1  0            999 V2000
   11.1833   -0.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0412   -2.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7556   -1.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   -1.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0412   -0.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0399   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3254   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4688   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1833   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0399   -2.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977   -2.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122   -2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267   -2.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675   -0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0412   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -0.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -1.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -1.6811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0386   -0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.4436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3241   -0.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6096   -1.2686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8951   -0.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    0.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -1.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -2.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -2.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -2.9186    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
 23 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
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02672

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O10/c1-12(27-11-18(29)14-6-9-17(28)16(10-14)23(26)33)2-3-13-4-7-15(8-5-13)36-25-21(32)19(30)20(31)22(37-25)24(34)35/h4-10,12,18-22,25,27-32H,2-3,11H2,1H3,(H2,26,33)(H,34,35)/t12?,18?,19-,20-,21+,22-,25?/m0/s1

> <INCHI_KEY>
KCEJCVJALDWNQV-DAFDMZOXSA-N

> <FORMULA>
C25H32N2O10

> <MOLECULAR_WEIGHT>
520.535

> <EXACT_MASS>
520.205695238

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.600001803554306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[4-(3-{[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino}butyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.7542933787957826

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.049709420978866

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9876670625703996

> <JCHEM_PKA_STRONGEST_BASIC>
9.810115729027059

> <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>
DBMET02672

> <NAME>
Labetalol Phenolic Glucuronide Metabolite (V)

$$$$