Mrv1718004191815362D          

 32 34  0  0  0  0            999 V2000
    0.0288    3.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    4.6076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    0.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    1.2308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    0.7039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.7256    0.0365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5763    1.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -1.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -2.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -2.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -2.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -3.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <DATABASE_ID>
DB14014

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCNC(=O)N1CCC(CN(CC2=CC=C(S2)[N+]([O-])=O)CC2=CC=C(Cl)C=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)

> <INCHI_KEY>
PPUYOYQTTWJTIU-UHFFFAOYSA-N

> <FORMULA>
C23H31ClN4O3S

> <MOLECULAR_WEIGHT>
479.04

> <EXACT_MASS>
478.1805397

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.13978074647855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)-N-pentylpyrrolidine-1-carboxamide

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
5.231909397666667

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.747246479516221

> <JCHEM_PKA_STRONGEST_BASIC>
7.133664634845931

> <JCHEM_POLAR_SURFACE_AREA>
78.72

> <JCHEM_REFRACTIVITY>
128.27689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)-N-pentylpyrrolidine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14014

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SR-9011

> <SYNONYMS>
1-Pyrrolidinecarboxamide, 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-n-pentyl-

$$$$