4CP
  Mrv0541 02241213122D          

 28 29  0  0  0  0            999 V2000
   -4.3648   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898   -1.0708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -1.0708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    0.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    0.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9977    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    1.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    0.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977   -0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07105

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=C(NC(N)=N)C=C1)(NC(=O)CSC1=CC=C(Cl)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=IEEYGOJDTRVYGR-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.943505315757164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
405.102623306

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20ClN5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-carbamimidamidophenyl)-2-{2-[(4-chlorophenyl)sulfanyl]acetamido}propanamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.5444449782704994

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
405.902

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.342022254475413

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.787029792724754

> <JCHEM_PKA_STRONGEST_BASIC>
10.178969973113965

> <JCHEM_POLAR_SURFACE_AREA>
134.09

> <JCHEM_REFRACTIVITY>
119.7263

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(4-carbamimidamidophenyl)-2-{2-[(4-chlorophenyl)sulfanyl]acetamido}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07105

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE

$$$$