Mrv1909 12271913312D          

 32 34  0  0  0  0            999 V2000
   -1.4207    2.9736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    0.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    3.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    1.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    1.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -1.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -1.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -2.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    1.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1142    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    2.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -2.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -1.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -2.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -3.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 14  1  0  0  0  0
 15  4  1  1  0  0  0
  4 28  1  0  0  0  0
  5 20  2  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  2  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 25  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03251

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=NCCC[C@H](N([H])C(=O)C1CCCC1)C(=O)C1=NC2=CC=CC=C2S1)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1

> <INCHI_KEY>
NQABUEUFRXDDFI-AWEZNQCLSA-N

> <FORMULA>
C19H25N5O2S

> <MOLECULAR_WEIGHT>
387.499

> <EXACT_MASS>
387.172895759

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.545965860864343

> <JCHEM_AVERAGE_POLARIZABILITY>
42.436653280956484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_LOGP>
2.092312632301157

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.698879464384778

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.635115323778846

> <JCHEM_PKA_STRONGEST_BASIC>
11.085558604230307

> <JCHEM_POLAR_SURFACE_AREA>
123.46

> <JCHEM_REFRACTIVITY>
104.04030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03251

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02826

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RWJ-51084

$$$$