598
  Mrv1909 07311917282D          

 37 39  0  0  1  0            999 V2000
    5.2263    0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407    3.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    3.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    0.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    2.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7986    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2275    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552    1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2275    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552    2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407    3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420    1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6565    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6565    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    3.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -1.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -1.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2263   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -1.8812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5118   -1.0562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2263   -2.2937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7973   -2.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -0.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -3.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697   -1.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -3.1187    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
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02674

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCC1=CC=CC=C1)NCC(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(C(N)=O)=C(O)C(O)=C1

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

> <INCHI_KEY>
LQOOOSFQSVHCBK-ZOYKYWDOSA-N

> <FORMULA>
C25H32N2O10

> <MOLECULAR_WEIGHT>
520.535

> <EXACT_MASS>
520.205695238

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.85324263980946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[1-(3-carbamoyl-4,5-dihydroxyphenyl)-2-[(4-phenylbutan-2-yl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.2551392771925407

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.126890570382246

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7174782677841964

> <JCHEM_PKA_STRONGEST_BASIC>
9.69278148042351

> <JCHEM_POLAR_SURFACE_AREA>
212.02999999999997

> <JCHEM_REFRACTIVITY>
128.97679999999997

> <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>
DBMET02674

> <NAME>
Labetalol C1' Glucuronidated Metabolite (VII)

$$$$