RWJ
  Mrv0541 02231216482D          

 28 30  0  0  0  0            999 V2000
   -1.5474   -1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -1.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.0776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8329   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    0.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -1.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    0.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    1.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    0.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    2.1355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -0.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  1  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  2  0  0  0  0
 14 16  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03251

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCNC(N)=N)(NC(=O)C1CCCC1)C(=O)C1=NC2=C(S1)C=CC=C2

> <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>
InChIKey=NQABUEUFRXDDFI-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.391311164699665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
387.172895759

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N5O2S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.9905693339808288

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
387.499

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.498960879609236

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.681305470487604

> <JCHEM_PKA_STRONGEST_BASIC>
11.804553386448925

> <JCHEM_POLAR_SURFACE_AREA>
120.96

> <JCHEM_REFRACTIVITY>
114.3331

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RWJ-51084

$$$$