NNC
  Mrv0541 02241213592D          

 24 26  0  0  0  0            999 V2000
    3.2894    7.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    7.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    7.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    7.1505    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    8.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    8.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    7.5630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    8.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    8.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    8.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    8.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    9.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820    8.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    8.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1195    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820    6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494    7.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08282

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(NC(=S)OCCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)

> <INCHI_KEY>
BWRRXOIACQYNEK-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN2O3S

> <MOLECULAR_WEIGHT>
360.815

> <EXACT_MASS>
360.033540689

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6911017014018088

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30234680423271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.069735740666666

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6502735510701605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8296284324808756

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
97.58279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08282

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate

$$$$