Mrv1652311211717292D          

 30 32  0  0  0  0            999 V2000
   16.1002  -30.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1002  -31.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8040  -31.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5492  -31.1196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5492  -30.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8040  -29.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531  -31.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9568  -31.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6607  -31.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4060  -31.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4060  -30.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7021  -29.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9568  -30.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1098  -31.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8136  -31.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5174  -31.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3455  -31.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0494  -31.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7532  -31.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4570  -31.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1609  -31.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8646  -31.1196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.5685  -31.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2722  -31.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8646  -30.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4570  -30.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5206  -30.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9346  -31.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5971  -31.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3487  -30.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 20 26  2  0  0  0  0
 27 24  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018990

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(CS(=O)CC1=CC=CO1)NC\C=C/COC1=NC=CC(CN2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-

> <INCHI_KEY>
KMZQAVXSMUKBPD-DJWKRKHSSA-N

> <FORMULA>
C22H29N3O4S

> <MOLECULAR_WEIGHT>
431.55

> <EXACT_MASS>
431.1878776

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26751745963229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(furan-2-yl)methanesulfinyl]-N-[(2Z)-4-({4-[(piperidin-1-yl)methyl]pyridin-2-yl}oxy)but-2-en-1-yl]acetamide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
0.8563082203499494

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.786367590346728

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.868933915784512

> <JCHEM_PKA_STRONGEST_BASIC>
7.936983208516114

> <JCHEM_POLAR_SURFACE_AREA>
84.67

> <JCHEM_REFRACTIVITY>
120.2437

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lafutidine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lafutidine

> <CAS>
118288-08-7

$$$$