Mrv0541 05041406382D          

 34 37  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  2  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22  6  2  0  0  0  0
 23  9  1  0  0  0  0
 23 21  2  0  0  0  0
 24  7  2  0  0  0  0
 24 22  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 26 25  2  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 18  1  0  0  0  0
 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
 28 25  1  0  0  0  0
 29 21  1  0  0  0  0
 30 18  2  0  0  0  0
 31 29  2  0  0  0  0
 32 29  2  0  0  0  0
 33  3  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02177

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=CC=C1SC1=C(C=C(C=C1)C1=CC(=NC=C1)N1CCN(CC1)C(C)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3

> <INCHI_KEY>
GKGJFUXSTSUKPB-UHFFFAOYSA-N

> <FORMULA>
C25H26N4O4S

> <MOLECULAR_WEIGHT>
478.563

> <EXACT_MASS>
478.16747603

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.15457821508873676

> <JCHEM_AVERAGE_POLARIZABILITY>
51.08522613540689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(4-{4-[(2-ethoxyphenyl)sulfanyl]-3-nitrophenyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.507184398333335

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.262074850767742

> <JCHEM_POLAR_SURFACE_AREA>
91.49

> <JCHEM_REFRACTIVITY>
135.32129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02177

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01986

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine

$$$$