598
  Mrv1909 07311917452D          

 36 39  0  0  1  0            999 V2000
    8.5255   -0.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110    1.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -0.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    1.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0965   -1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0965   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0965    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255   -1.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    2.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472    1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399   -3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399   -3.8948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5255   -2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110   -3.8948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8110   -3.0698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5255   -4.3073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0965   -4.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0965   -2.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255   -5.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544   -5.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544   -4.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6689   -3.8948    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  6  0  0  0
 25 27  1  0  0  0  0
 28 31  1  6  0  0  0
 29 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 28  1  0  0  0  0
 26 30  1  0  0  0  0
 30 33  1  1  0  0  0
 35 34  1  0  0  0  0
 35 36  2  0  0  0  0
 27 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02677

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
NFCZCRKJEDJTHD-PTPXEQIWSA-N

> <FORMULA>
C25H28N2O9

> <MOLECULAR_WEIGHT>
500.504

> <EXACT_MASS>
500.17948049

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.64296602706313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.115677982333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.116201356983465

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9955295727149163

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5706833714858175

> <JCHEM_POLAR_SURFACE_AREA>
184.7

> <JCHEM_REFRACTIVITY>
125.48060000000001

> <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>
DBMET02677

> <NAME>
Labetalol Glucuronide Metabolite (X)

$$$$