Mrv0541 02231218142D          

 22 23  0  0  0  0            999 V2000
    5.9369   -2.9035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.3965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    2.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 19  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05871

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCOC1=C(Cl)C=CC(NC(=S)C2=C(C)OC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)

> <INCHI_KEY>
YZHIXLCGPOTQNB-UHFFFAOYSA-N

> <FORMULA>
C17H18ClNO2S

> <MOLECULAR_WEIGHT>
335.848

> <EXACT_MASS>
335.074677222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001416820300875484

> <JCHEM_AVERAGE_POLARIZABILITY>
35.484044067009506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
5.102426549666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.848623287272233

> <JCHEM_PKA_STRONGEST_BASIC>
-2.878353927369753

> <JCHEM_POLAR_SURFACE_AREA>
34.4

> <JCHEM_REFRACTIVITY>
97.63170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05871

> <SECONDARY_ACCESSION_NUMBERS>
DB08679

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
UC-781

$$$$