Mrv1718011211712592D          

 39 45  0  0  0  0            999 V2000
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    0.3098    0.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3000   -1.0779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9295    1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1743    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5794   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -1.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
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  9  3  2  0  0  0  0
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  4 26  1  1  0  0  0
 16  8  1  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 20 11  1  0  0  0  0
 15 23  1  0  0  0  0
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  7 27  1  6  0  0  0
 25 28  1  0  0  0  0
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 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01858

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO9/c1-12-6-7-27(34)16-10-14-4-5-15(35-25-20(31)18(29)19(30)22(37-25)24(32)33)21-17(14)26(27,23(12)36-21)8-9-28(16)11-13-2-3-13/h4-5,13,16,18-20,22-23,25,29-31,34H,1-3,6-11H2,(H,32,33)/t16-,18?,19?,20?,22?,23+,25?,26+,27-/m1/s1

> <INCHI_KEY>
GVGAHFUWCOKTSI-RHOGOBSJSA-N

> <FORMULA>
C27H33NO9

> <MOLECULAR_WEIGHT>
515.559

> <EXACT_MASS>
515.215531647

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.328498158480194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(1S,5R,13S,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-methylidene-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}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-2.2504790252857956

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.199292650620558

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6894049563298865

> <JCHEM_PKA_STRONGEST_BASIC>
9.771763773482931

> <JCHEM_POLAR_SURFACE_AREA>
149.15

> <JCHEM_REFRACTIVITY>
127.22129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(1S,5R,13S,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-methylidene-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}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01858

> <NAME>
Nalmefene 3-O-glucuronide

$$$$