Mrv1909 01032020562D          

 40 43  0  0  0  0            999 V2000
    0.0000   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6187    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
 23  2  1  6  0  0  0
  2 34  1  0  0  0  0
 16  3  1  1  0  0  0
 17  4  1  1  0  0  0
 19  5  1  6  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 28  1  0  0  0  0
  9 33  2  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 40  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  1  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  CHG  2  10  -1  15   1
M  END
> <DATABASE_ID>
DB04040

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C(CN1CCOCC1)CN1CCOCC1)C(=O)C1=CC(=CC(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=C1)[N+]([O-])=O

> <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+/m1/s1

> <INCHI_KEY>
MCMWCTMAKPQTPI-WGNYYXNJSA-N

> <FORMULA>
C24H36N4O11

> <MOLECULAR_WEIGHT>
556.5628

> <EXACT_MASS>
556.238058014

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.13539875246925231

> <JCHEM_AVERAGE_POLARIZABILITY>
54.773965689342766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.9240318383333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.980601197502116

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16738753579773

> <JCHEM_PKA_STRONGEST_BASIC>
6.191337967523325

> <JCHEM_POLAR_SURFACE_AREA>
196.56000000000003

> <JCHEM_REFRACTIVITY>
134.33629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04040

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1,3-Di(4-morpholinyl)-2-propanyl]-3-(α-D-galactopyranosyloxy)-5-nitrobenzamide

$$$$