983
  Mrv1909 01132023592D          

 37 39  0  0  1  0            999 V2000
    6.3804   -4.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    3.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    3.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    3.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -3.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    1.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    0.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514    0.1920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8368    1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660    1.4297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5514    1.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2660    0.6046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9805    1.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9805    0.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368   -1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
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 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 23  7  1  0  0  0  0
  4 24  1  0  0  0  0
 24  6  1  0  0  0  0
 24  8  1  0  0  0  0
  4 25  1  0  0  0  0
 25  7  1  0  0  0  0
 26 27  1  0  0  0  0
 27 36  1  1  0  0  0
 26 28  1  0  0  0  0
 29 32  1  1  0  0  0
 30 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  6  0  0  0
 31 29  1  0  0  0  0
 27 31  1  0  0  0  0
 31 34  1  6  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02960

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CC(C)NCC(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=CC(NC=O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O10/c1-13(9-14-3-6-16(35-2)7-4-14)26-11-19(15-5-8-18(29)17(10-15)27-12-28)36-25-22(32)20(30)21(31)23(37-25)24(33)34/h3-8,10,12-13,19-23,25-26,29-32H,9,11H2,1-2H3,(H,27,28)(H,33,34)/t13?,19?,20-,21-,22+,23-,25?/m0/s1

> <INCHI_KEY>
MHMCXDXGIWXFBN-RKJIUEBYSA-N

> <FORMULA>
C25H32N2O10

> <MOLECULAR_WEIGHT>
520.535

> <EXACT_MASS>
520.205695238

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.026108390116317107

> <JCHEM_AVERAGE_POLARIZABILITY>
52.083707663882514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[1-(3-formamido-4-hydroxyphenyl)-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-1.8646444254392034

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.602062097827766

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.944499888461517

> <JCHEM_PKA_STRONGEST_BASIC>
9.739185773230295

> <JCHEM_POLAR_SURFACE_AREA>
187.04

> <JCHEM_REFRACTIVITY>
130.15220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02960

> <NAME>
Formoterol glucuronide 2

$$$$