598
  Mrv1909 07311917462D          

 36 39  0  0  1  0            999 V2000
    8.1409    0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    0.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    1.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129   -0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409   -1.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    2.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699   -1.0914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8554    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2843    0.1460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5699    0.5585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2843   -0.6789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9988    0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9988   -1.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554   -2.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2843   -2.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
  8  3  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 35  1  1  0  0  0
 25 27  1  0  0  0  0
 28 31  1  1  0  0  0
 29 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 28  1  0  0  0  0
 26 30  1  0  0  0  0
 30 33  1  6  0  0  0
 35 34  1  0  0  0  0
 35 36  2  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02678

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCC1=CC=CC=C1)N1C=CC2=C1C(C(N)=O)=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N2O9/c1-12(7-8-13-5-3-2-4-6-13)27-10-9-14-11-15(28)21(16(17(14)27)23(26)32)35-25-20(31)18(29)19(30)22(36-25)24(33)34/h2-6,9-12,18-20,22,25,28-31H,7-8H2,1H3,(H2,26,32)(H,33,34)/t12?,18-,19-,20+,22-,25?/m0/s1

> <INCHI_KEY>
VSZHKDAEFMNOJF-ZGXCYHSQSA-N

> <FORMULA>
C25H28N2O9

> <MOLECULAR_WEIGHT>
500.504

> <EXACT_MASS>
500.17948049

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.43388250403502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[7-carbamoyl-5-hydroxy-1-(4-phenylbutan-2-yl)-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
1.4656779823333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.800299775753034

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0309393956386246

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5163214669247769

> <JCHEM_POLAR_SURFACE_AREA>
184.7

> <JCHEM_REFRACTIVITY>
125.48059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <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>
DBMET02678

> <NAME>
Labetalol Glucuronide Metabolite (XI)

$$$$