Mrv1909 11111904552D          

 27 28  0  0  0  0            999 V2000
   -1.0716    5.4903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -5.2346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    3.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -4.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    4.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    4.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
 10  5  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  2  0  0  0  0
  8 24  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07105

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NC1=CC=C(CC(NC(=O)CSC2=CC=C(Cl)C=C2)C(N)=O)C=C1

> <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)

> <INCHI_KEY>
IEEYGOJDTRVYGR-UHFFFAOYSA-N

> <FORMULA>
C18H20ClN5O2S

> <MOLECULAR_WEIGHT>
405.9

> <EXACT_MASS>
405.1026238

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.03878835182719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(4-chlorophenyl)sulfanyl]acetamido}-3-{4-[(diaminomethylidene)amino]phenyl}propanamide

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.1476205851454941

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.549595863726356

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.069258309981098

> <JCHEM_PKA_STRONGEST_BASIC>
10.795476486832143

> <JCHEM_POLAR_SURFACE_AREA>
136.59

> <JCHEM_REFRACTIVITY>
109.66690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ronopterin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07105

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(4-Chloro-Phenylsulfanyl)-Acetylamino]-3-(4-Guanidino-Phenyl)-Propionamide

$$$$