5288710
  -OEChem-10051721153D

 43 47  0     0  0  0  0  0  0999 V2000
   -6.0197    2.1018    0.0703 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    2.5046    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600    2.8081   -1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -4.1309    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.8582   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -1.8859   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -3.3520    0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    3.9297   -0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426    2.0351   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4168    0.3686   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    0.5707   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751   -0.2807   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    0.0419   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -1.6634   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -1.3422   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084   -2.1922   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.0813    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -1.7667    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -2.0901    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -1.2367   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -3.2460    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.2505   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5502    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -1.8165    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -0.4733    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    1.9293   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    2.5733   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    4.0361   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    2.5628    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    2.4756   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147    0.2103   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0454    0.0664    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    0.7465   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570   -2.3298   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -3.2717   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -2.8995   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.1564   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    1.0210   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -4.2217    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645   -2.6059    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -0.2429    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626    2.1560    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    4.9370   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 24  1  0  0  0  0
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 23 25  1  0  0  0  0
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 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08124

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC2=CC=C(C=C2\C1=C\NC1=CC2=C(CS(=O)(=O)C2)C=C1)C1=CN=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-

> <INCHI_KEY>
FTQYGMLRLRXBPT-IDUWFGFVSA-N

> <FORMULA>
C20H15N3O4S

> <MOLECULAR_WEIGHT>
393.416

> <EXACT_MASS>
393.078326673

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011647517150750694

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53174758197189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2lambda6-benzothiophene-2,2-dione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.5209597613333335

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.430737278178533

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.931456943646424

> <JCHEM_PKA_STRONGEST_BASIC>
0.7841725177900072

> <JCHEM_POLAR_SURFACE_AREA>
101.29999999999998

> <JCHEM_REFRACTIVITY>
107.13029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$