598
  Mrv1909 07311917072D          

 36 38  0  0  1  0            999 V2000
    5.2085    0.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    4.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    4.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519    0.8435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    2.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7809    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2098    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2098    1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    2.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    2.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6388    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6388    1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -0.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -1.6314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2085   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941   -1.6314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4941   -0.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2085   -2.0439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7796   -2.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -0.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -2.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519   -1.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -2.8689    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
 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
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02669

> <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=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O9/c1-13(7-8-14-5-3-2-4-6-14)27-12-18(15-9-10-17(28)16(11-15)23(26)32)35-25-21(31)19(29)20(30)22(36-25)24(33)34/h2-6,9-11,13,18-22,25,27-31H,7-8,12H2,1H3,(H2,26,32)(H,33,34)/t13?,18?,19-,20-,21+,22-,25?/m0/s1

> <INCHI_KEY>
VIYRNFMUCGLARY-KPYAUVIUSA-N

> <FORMULA>
C25H32N2O9

> <MOLECULAR_WEIGHT>
504.536

> <EXACT_MASS>
504.210780618

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.01776967267301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.9525800799906018

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.049685141784902

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9007887528026632

> <JCHEM_PKA_STRONGEST_BASIC>
9.721789643172185

> <JCHEM_POLAR_SURFACE_AREA>
191.79999999999998

> <JCHEM_REFRACTIVITY>
126.99589999999998

> <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>
DBMET02669

> <NAME>
Labetalol Benzyl Glucuronide Metabolite (II)

$$$$