Mrv1718004191815282D          

 29 31  0  0  0  0            999 V2000
    0.7746    2.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    2.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746    1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    2.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746    3.8109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7746    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.4340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949   -0.0928    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9798   -0.7602    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8305    0.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -2.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -2.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -3.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -3.8109    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  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <DATABASE_ID>
DB14013

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3

> <INCHI_KEY>
MMJJNHOIVCGAAP-UHFFFAOYSA-N

> <FORMULA>
C20H24ClN3O4S

> <MOLECULAR_WEIGHT>
437.94

> <EXACT_MASS>
437.1176051

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.295811148367534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)pyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.5494102766666655

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.133639099005129

> <JCHEM_POLAR_SURFACE_AREA>
75.91999999999999

> <JCHEM_REFRACTIVITY>
112.60109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)pyrrolidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SR-9009

> <SYNONYMS>
1-Pyrrolidinecarboxylic acid, 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-, ethyl ester

$$$$