24864132
  -OEChem-12152013173D

 43 46  0     1  0  0  0  0  0999 V2000
   -1.3112    0.0124    1.6033 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9602    2.2735    0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664   -0.2682    0.4974 N   0  3  1  0  0  0  0  0  0  0  0  0
    1.4551    0.6526   -0.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -0.1560   -0.8228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1318   -1.1619   -0.9415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7866    1.2607   -1.1189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1175   -0.7877   -0.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6514   -2.5894   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    1.6563   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -1.6819    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    2.2741   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.7007    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.7051    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    2.1362    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -1.6632   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -1.0399   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.0965    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -0.0097    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -0.4137   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -1.1305   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    1.2711   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -1.0117    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -3.3171   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -2.8778   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    2.5810   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    1.8939    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -1.8414   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -1.7247    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007    2.1195   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    3.2976   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    0.5983    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    0.3729   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -3.7134    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -2.5737    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    2.4717    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    2.7969    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.9074   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -2.6226   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -0.5589   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -1.8213   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    0.4231    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -0.4507    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB16276

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CCC[N@@+]3([O-])CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17+/m0/s1

> <INCHI_KEY>
XVPBINOPNYFXID-JARXUMMXSA-N

> <FORMULA>
C15H24N2O2

> <MOLECULAR_WEIGHT>
264.369

> <EXACT_MASS>
264.183778021

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005493636008563472

> <JCHEM_AVERAGE_POLARIZABILITY>
29.458192102051232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,9S,13R,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-13-ium-13-olate

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.04844787133333345

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.818879017592913

> <JCHEM_POLAR_SURFACE_AREA>
43.37

> <JCHEM_REFRACTIVITY>
73.49340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$