327
  Mrv1909 08081920232D          

 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    1.8011    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
    4.1117   -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
    3.8738   -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
    4.1117   -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
    5.0472   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    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  1  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
    6.1315   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    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    1.7797    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
    5.0641   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -1.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -3.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -4.6969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0038   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -4.6969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7183   -3.8719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0038   -5.1094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0038   -2.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -5.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -3.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -5.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -5.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -5.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -4.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  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
  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
 15 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02725

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@H]2OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

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

> <INCHI_KEY>
DSUSABDLTYJUKQ-JGDHMXMLSA-N

> <FORMULA>
C23H29NO9

> <MOLECULAR_WEIGHT>
463.483

> <EXACT_MASS>
463.184231518

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.51664349922144

> <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,14R,17R)-10-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-14-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-2.7787745159798924

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.284400557930637

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9057617187266653

> <JCHEM_PKA_STRONGEST_BASIC>
9.235320611414178

> <JCHEM_POLAR_SURFACE_AREA>
149.15

> <JCHEM_REFRACTIVITY>
111.44049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+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>
DBMET02725

> <NAME>
6-β-hydromorphol glucuronide conjugate 2

$$$$