983
  Mrv1909 01132023502D          

 36 38  0  0  1  0            999 V2000
    5.6665    1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -4.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    3.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    3.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    0.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    3.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    1.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    1.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -3.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -3.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -3.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    4.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    3.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    2.6436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0009    2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    1.4060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0009    1.8185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4282    1.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2863    0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    3.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 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
 27  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02958

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(NC=O)=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O10/c1-12(8-13-2-5-15(28)6-3-13)25-10-17(29)14-4-7-18(16(9-14)26-11-27)35-24-21(32)19(30)20(31)22(36-24)23(33)34/h2-7,9,11-12,17,19-22,24-25,28-32H,8,10H2,1H3,(H,26,27)(H,33,34)/t12?,17?,19-,20-,21+,22-,24?/m0/s1

> <INCHI_KEY>
VEJOQCSIGYYAAC-KBNDCLIVSA-N

> <FORMULA>
C24H30N2O10

> <MOLECULAR_WEIGHT>
506.508

> <EXACT_MASS>
506.190045174

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003445254712803742

> <JCHEM_AVERAGE_POLARIZABILITY>
50.603733090562805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-2.50676084708559

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.375748235074937

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.794654827468076

> <JCHEM_PKA_STRONGEST_BASIC>
9.525288338634114

> <JCHEM_POLAR_SURFACE_AREA>
198.03999999999996

> <JCHEM_REFRACTIVITY>
125.40099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+00 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>
DBMET02958

> <NAME>
O-demethylated formoterol (M1) glucuronide 2

$$$$