327
  Mrv1909 08081919552D          

 36 41  0  0  1  0            999 V2000
    2.1321   -0.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -1.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -0.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1116   -1.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8262   -0.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6827   -1.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8737   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -1.9327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6827    0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -1.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    3.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    4.1147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0157    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    4.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3013    3.2897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0157    4.5272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0157    2.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    4.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    2.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    5.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    5.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    4.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    4.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  1  0  0  0
  6 11  1  0  0  0  0
  6 22  1  6  0  0  0
  7 15  1  0  0  0  0
  7 23  1  1  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 15  2  1  6  0  0  0
  7  1  1  6  0  0  0
 24 25  1  0  0  0  0
 25 35  1  1  0  0  0
 24 26  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  6  0  0  0
 29 27  1  0  0  0  0
 25 29  1  0  0  0  0
 29 33  1  6  0  0  0
 35 34  1  0  0  0  0
 35 36  2  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02726

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22?,23-/m0/s1

> <INCHI_KEY>
KCPRJVDBLLJBMF-QMGRMYLDSA-N

> <FORMULA>
C23H29NO9

> <MOLECULAR_WEIGHT>
463.483

> <EXACT_MASS>
463.184231518

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.096995344654744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-3.275878499747785

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212166177567177

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6757116983619986

> <JCHEM_PKA_STRONGEST_BASIC>
9.310685293455304

> <JCHEM_POLAR_SURFACE_AREA>
149.15

> <JCHEM_REFRACTIVITY>
111.17159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,17R)-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02726

> <NAME>
6-α-hydromorphol glucuronide conjugate 1

$$$$