5278688
  -OEChem-10051721173D

 37 39  0     0  0  0  0  0  0999 V2000
   -3.3484   -4.0351    0.6232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    4.1543   -1.1199 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    2.1968    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    2.1726   -0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -0.6485    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    1.1030    0.9728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.6508   -0.8697 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    2.2516    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -0.1831   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -1.0268    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    1.1939   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -0.2013    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    3.0417    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -0.6665   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -2.3983    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.0533   -1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -2.9109   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    2.5927   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    0.2864   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -0.5885   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -0.1393    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519   -1.9313   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.4824    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -2.3784    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    2.8903    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    1.9058    2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    3.4445   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    3.8740    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -0.0077   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -3.0577    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.4790   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -3.9856   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    1.9448   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852   -0.2501   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.5327    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -2.6182   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -1.8149    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BWRRXOIACQYNEK-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$