Mrv0541 02231217222D          

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    2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
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  7  8  2  0  0  0  0
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  5 34  1  0  0  0  0
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 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
DB04040

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H]1O[C@H](OC2=CC(=CC(=C2)[N+]([O-])=O)C(=O)NC(CN2CCOCC2)CN2CCOCC2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20-,21+,22-,24-/m0/s1

> <INCHI_KEY>
InChIKey=MCMWCTMAKPQTPI-UOAPUEHGSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.73392053949411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
556.238058014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H36N4O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1,3-bis(morpholin-4-yl)propan-2-yl]-3-nitro-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.924031838333333

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
556.5628

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.05626619090567

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181076630158673

> <JCHEM_PKA_STRONGEST_BASIC>
6.508175885818031

> <JCHEM_POLAR_SURFACE_AREA>
199.23999999999995

> <JCHEM_REFRACTIVITY>
135.3405

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1,3-bis(morpholin-4-yl)propan-2-yl]-3-nitro-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04040

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Morpholin-4-Yl-1-Morpholin-4-Ylmethyl-Ethyl)-3-Nitro-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide

$$$$