Mrv1909 08142016562D          

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    0.8418   -2.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7364   -1.4785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9855   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0167   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.0316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8060   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6180    1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    0.2311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    2.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4523   -1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -2.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -2.8589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4549   -2.5231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5412   -1.7027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8736   -1.2176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6150   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8613   -4.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
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  2  3  1  0  0  0  0
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  7  8  1  1  0  0  0
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M  END
> <DATABASE_ID>
DBMET03207

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(CNCC[C@]2(CCO[C@]3(CC[C@@H](C3)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C2)C2=NC=CC=C2)SC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N2O9S/c1-36-18-6-13-40-19(18)15-29-11-8-27(20-4-2-3-10-30-20)9-12-37-28(16-27)7-5-17(14-28)38-26-23(33)21(31)22(32)24(39-26)25(34)35/h2-4,6,10,13,17,21-24,26,29,31-33H,5,7-9,11-12,14-16H2,1H3,(H,34,35)/t17-,21-,22-,23+,24-,26?,27+,28-/m0/s1

> <INCHI_KEY>
DDBILUVRUFSKDU-ORZBIQPWSA-N

> <FORMULA>
C28H38N2O9S

> <MOLECULAR_WEIGHT>
578.68

> <EXACT_MASS>
578.229801986

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006692295818156515

> <JCHEM_AVERAGE_POLARIZABILITY>
59.01770327882447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(2S,5R,9R)-9-(2-{[(3-methoxythiophen-2-yl)methyl]amino}ethyl)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-1.4274765004765737

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.227927779999138

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.912636290268701

> <JCHEM_PKA_STRONGEST_BASIC>
9.122696136124809

> <JCHEM_POLAR_SURFACE_AREA>
159.83

> <JCHEM_REFRACTIVITY>
142.88120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03207

> <NAME>
TRV0306954

> <UNII>
4QH3597T80

$$$$