Mrv1652306231722482D          

 30 32  0  0  0  0            999 V2000
   -5.2427   -8.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -7.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -7.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -6.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -6.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -5.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -5.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -4.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
DB13760

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC1=CC=C(CSCCNC(NCC2=CC=C3OCOC3=C2)=C[N+]([O-])=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3

> <INCHI_KEY>
HXRSXEDVVARPHP-UHFFFAOYSA-N

> <FORMULA>
C20H26N4O5S

> <MOLECULAR_WEIGHT>
434.51

> <EXACT_MASS>
434.162391127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.923262818739545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2H-1,3-benzodioxol-5-yl)methyl][1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethenyl]amine

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.338485051333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.796122490094026

> <JCHEM_POLAR_SURFACE_AREA>
102.04

> <JCHEM_REFRACTIVITY>
124.52829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niperotidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13760

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Niperotidine

> <SYNONYMS>
Niperotidine

$$$$