Mrv1909 12201919092D          

 40 42  0  0  0  0            999 V2000
   -0.1357   -3.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -3.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -5.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -6.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -5.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -3.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -1.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -0.6682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4366   -1.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    3.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937    5.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -1.4932    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8502   -5.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1357   -5.6183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8502   -4.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5787   -5.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2791    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -4.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5647    0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    4.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    5.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    5.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937    6.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23  2  1  6  0  0  0
  2 31  1  0  0  0  0
 15  3  1  1  0  0  0
 16  4  1  1  0  0  0
 18  5  1  6  0  0  0
  6 26  1  0  0  0  0
  7 34  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 25  1  0  0  0  0
 12 29  1  0  0  0  0
 12 34  1  0  0  0  0
 12 38  1  0  0  0  0
 13 30  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  1  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
> <DATABASE_ID>
DB03235

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])CCCN1CCN(CCCN([H])C(=O)C2=CC(=CC(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2)[N+]([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23+/m1/s1

> <INCHI_KEY>
UEIGEWJJVQHIAX-MKQKURRLSA-N

> <FORMULA>
C23H37N5O9

> <MOLECULAR_WEIGHT>
527.568

> <EXACT_MASS>
527.259127807

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3103594724215606

> <JCHEM_AVERAGE_POLARIZABILITY>
55.58931376629645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-2.395387279

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.95316908863819

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.163508478605266

> <JCHEM_PKA_STRONGEST_BASIC>
9.875476241833946

> <JCHEM_POLAR_SURFACE_AREA>
204.12000000000003

> <JCHEM_REFRACTIVITY>
132.22869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03235

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01954

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-nitrobenzamide

$$$$