Mrv1909 01282023402D          

 30 32  0  0  0  0            999 V2000
   -6.1118    0.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5291   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310    0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    0.3709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -0.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -0.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -0.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    0.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831   -0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  2  0  0  0  0
  4  5  2  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  2  3  2  0  0  0  0
 22 24  1  0  0  0  0
  7 12  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5  6  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
  6  7  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12770

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
0.8809770063444051

> <JCHEM_AVERAGE_POLARIZABILITY>
46.248397446805555

> <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>
0.8563082203499492

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
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>
120.24369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lometrexol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12770

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lafutidine

> <SYNONYMS>
Lafutidine

> <INTERNATIONAL_BRANDS>
Protecadin

$$$$