446195
  -OEChem-10051720253D

 24 25  0     0  0  0  0  0  0999 V2000
   -4.8812    2.5244   -0.1377 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    1.0079   -0.0320 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -1.2732    0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -0.5366   -0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    1.3892    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991    0.6248   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.6544    0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -0.3762    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -0.4806    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    0.8775   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -1.5293    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    0.9781   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042   -1.4288    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124   -0.1752   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    0.0840    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -0.3162    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783    0.2845    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    1.7869   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -2.5230    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -2.3264    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -0.1122   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -0.9626   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -0.9042    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943   -0.1355   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03928

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CSC1=NC(=NO1)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)

> <INCHI_KEY>
BGDMJXZYDKFEGJ-UHFFFAOYSA-N

> <FORMULA>
C10H7ClN2O3S

> <MOLECULAR_WEIGHT>
270.692

> <EXACT_MASS>
269.986590497

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999324506424584

> <JCHEM_AVERAGE_POLARIZABILITY>
25.15129004103065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
3.2410768219999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8299151059092043

> <JCHEM_PKA_STRONGEST_BASIC>
-1.944495464956582

> <JCHEM_POLAR_SURFACE_AREA>
76.22

> <JCHEM_REFRACTIVITY>
75.35439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$