5911905
  -OEChem-10061700163D

 42 43  0     1  0  0  0  0  0999 V2000
    0.2179    0.2205   -1.2684 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -2.6360   -0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    1.0421    0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    0.1831   -1.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    0.2353   -0.5221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -2.0494   -0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769    1.4715   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    0.5291    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    2.3078   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    1.3347    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.6166    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -0.5749   -1.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2332   -1.8693   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -1.0552   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -3.2249    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.0299   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -3.0023    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    0.1091   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.2304    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    3.1615    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    1.2238   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    2.1018   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    1.1112    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.3855    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    3.2429   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096    1.7653   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    0.7243    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    1.5802    2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    3.1243    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    3.3019    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.8315   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -3.5377    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -4.0543    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.8008    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -2.1861    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -2.7461    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -3.9079    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    1.9676    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    2.7218   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    2.6769    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    3.4182    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    4.0825    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13202

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(C(=O)OCC)=C1\SC(N2CCCCC2)C(=O)N1CC

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3/b11-10-

> <INCHI_KEY>
UAXYBJSAPFTPNB-KHPPLWFESA-N

> <FORMULA>
C14H22N2O3S

> <MOLECULAR_WEIGHT>
298.4

> <EXACT_MASS>
298.13511375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.525846872963804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[(2Z)-3-ethyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.279693117

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.375387503762347

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
90.24559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl [(2Z)-3-ethyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate

> <JCHEM_VEBER_RULE>
0

$$$$