598
  Mrv1909 07311917092D          

 36 38  0  0  1  0            999 V2000
    2.2499    2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -0.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933   -1.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    1.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -1.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -1.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223    0.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    1.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8223    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    0.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5367   -0.3185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2512    0.9189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9657   -0.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367   -1.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223    2.5689    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
 27  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02670

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
GNNGJYRLKCXJHK-NDLVPWMOSA-N

> <FORMULA>
C25H32N2O9

> <MOLECULAR_WEIGHT>
504.536

> <EXACT_MASS>
504.210780618

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11739859017406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-(2-carbamoyl-4-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-2.0969289515997174

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18534632026909

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7251604217218803

> <JCHEM_PKA_STRONGEST_BASIC>
9.686839582495505

> <JCHEM_POLAR_SURFACE_AREA>
191.79999999999998

> <JCHEM_REFRACTIVITY>
126.72699999999998

> <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>
DBMET02670

> <NAME>
Labetalol Phenolic Glucuronide Metabolite (III)

$$$$