Mrv1909 12201918382D          

 28 30  0  0  0  0            999 V2000
   -2.3649   -4.9661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    4.1815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -2.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    2.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -3.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -3.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -3.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -2.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    2.7148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    1.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  2  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03449

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=N/C1=CC=C(CCN([H])CC2=CC(Cl)=CC=C2)C=C1)\C1=CC=CS1

> <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>
ZZVGLDBDDYESAB-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN3S

> <MOLECULAR_WEIGHT>
369.911

> <EXACT_MASS>
369.106646052

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.887125352118343

> <JCHEM_AVERAGE_POLARIZABILITY>
41.435195368273185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.0312205463333335

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.381320992102765

> <JCHEM_POLAR_SURFACE_AREA>
50.41

> <JCHEM_REFRACTIVITY>
108.31440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03449

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00560

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide

$$$$