ARR
  Mrv0541 02231216572D          

 25 27  0  0  0  0            999 V2000
   -4.4485    0.6415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -0.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.9771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -0.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -0.2604    0.0000 Cl  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
  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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03449

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(CNCCC2=CC=C(NC(=N)C3=CC=CS3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)

> <INCHI_KEY>
InChIKey=ZZVGLDBDDYESAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.332901823653955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
369.106646052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20ClN3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(2-{[(3-chlorophenyl)methyl]amino}ethyl)phenyl]thiophene-2-carboximidamide

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.166201336333334

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MASS>
369.911

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.737957840525205

> <JCHEM_POLAR_SURFACE_AREA>
47.910000000000004

> <JCHEM_REFRACTIVITY>
118.37379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(2-{[(3-chlorophenyl)methyl]amino}ethyl)phenyl]thiophene-2-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-(2-((3-Chlorophenylmethyl)Amino)Ethyl)Phenyl)-2-Thiophecarboxamidine

$$$$