Mrv1718003221818162D          

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    0.3349    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.1244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3349   -0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0494    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    0.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -1.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    3.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    3.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    4.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    4.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    3.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -0.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686    1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8924   -0.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2932   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
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  4  7  1  0  0  0  0
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 15  8  1  0  0  0  0
 12 13  1  0  0  0  0
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 24 29  1  0  0  0  0
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 40 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02018

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1OC(OC2C=CC3C4CC5=CC=C(OC6OC(O)C(O)C(O)C6O)C6=C5[C@@]3(CCN4)C2O6)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO13/c28-14-16(30)22(34)39-24(18(14)32)36-11-3-1-8-7-10-9-2-4-12(37-25-19(33)15(29)17(31)23(35)40-25)21-26(9,5-6-27-10)13(8)20(11)38-21/h1-4,9-10,12,14-19,21-25,27-35H,5-7H2/t9?,10?,12?,14?,15?,16?,17?,18?,19?,21?,22?,23?,24?,25?,26-/m0/s1

> <INCHI_KEY>
PLTJDLKEVRDOSR-RZMJDEELSA-N

> <FORMULA>
C26H33NO13

> <MOLECULAR_WEIGHT>
567.544

> <EXACT_MASS>
567.195190127

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.90744669215907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(1S)-10-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),15-tetraen-14-yl]oxy}oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-3.0746238176266196

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.47449901042044

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.96284148879801

> <JCHEM_PKA_STRONGEST_BASIC>
10.005013208136607

> <JCHEM_POLAR_SURFACE_AREA>
220.01999999999998

> <JCHEM_REFRACTIVITY>
129.52019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(1S)-10-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),15-tetraen-14-yl]oxy}oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02018

> <NAME>
morphine-3,6-diglucuronide

$$$$