Mrv1909 02092002412D          

 25 26  0  0  0  0            999 V2000
    2.7875   -1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -0.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    0.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454    0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -1.0125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  8 10  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08027

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC1=CC=C(CSCCNC(=O)NC2=CC=C(C)C(Cl)=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)

> <INCHI_KEY>
WEYNBWVKOYCCQT-UHFFFAOYSA-N

> <FORMULA>
C18H24ClN3O2S

> <MOLECULAR_WEIGHT>
381.92

> <EXACT_MASS>
381.127775424

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8621351123620471

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25309109195442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.397354142666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.64663996756347

> <JCHEM_PKA_STRONGEST_BASIC>
7.796121872782454

> <JCHEM_POLAR_SURFACE_AREA>
57.510000000000005

> <JCHEM_REFRACTIVITY>
107.09319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08027

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CAP-1

$$$$