77999
  -OEChem-10051719143D

 44 46  0     1  0  0  0  0  0999 V2000
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   -1.6127   -1.8494    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    2.0875    1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471   -0.7528   -1.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -1.2333   -0.1084 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.6501    0.7615   -0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350    0.4335   -1.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    0.2426    0.4012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1676    1.0362   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    0.2657    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    1.1430    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -1.7030    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.3800    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -0.5461   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -1.2712    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -1.1524    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -0.3329    1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -1.2591   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067   -0.2970   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083    0.0293   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073   -2.1018   -1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    0.8166    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707    2.0718    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.6594   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126    2.5087   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -0.3090    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    1.3712   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    1.9693    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -2.8015    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -1.4328    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    1.0085    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -0.6281   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -1.6300    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1657   -1.8933   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    1.2686   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.6187   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4843   -3.0571   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    0.5400    1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    2.7112    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480    1.9532   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3468    3.4838   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
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 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00412

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)

> <INCHI_KEY>
YASAKCUCGLMORW-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O3S

> <MOLECULAR_WEIGHT>
357.427

> <EXACT_MASS>
357.114712179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5640585752442357

> <JCHEM_AVERAGE_POLARIZABILITY>
37.80262614287465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.446347897104749

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.485022511827705

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.844312265490371

> <JCHEM_PKA_STRONGEST_BASIC>
6.228630837823814

> <JCHEM_POLAR_SURFACE_AREA>
71.53

> <JCHEM_REFRACTIVITY>
97.78990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$