73330464
  -OEChem-05201910263D

 31 31  0     0  0  0  0  0  0999 V2000
    0.2799    0.9052   -0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    1.0244    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -1.6682   -1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937    2.5093    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3477   -0.0274    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741   -1.6315   -0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.0223   -0.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -1.3493    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -2.2355    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    1.1319   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    0.0359    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -1.3060   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    1.8133   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.3936   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    0.3227   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597    0.5553    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -0.5158    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535   -0.9357    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -2.7329    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -2.9883   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502   -1.6438    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -1.3726    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    0.8058   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    1.8379   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    2.6978   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    2.1211    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -0.6284   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    1.5064    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3274   -0.4246    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402   -1.8171    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -1.2253   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14783

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)\C=C\C(=O)OCCN1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3/b5-4+

> <INCHI_KEY>
YIMYDTCOUQIDMT-SNAWJCMRSA-N

> <FORMULA>
C11H13NO6

> <MOLECULAR_WEIGHT>
255.226

> <EXACT_MASS>
255.074287143

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.88912185205783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 4-methyl (2E)-but-2-enedioate

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.22377999133333323

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.345160908087217

> <JCHEM_POLAR_SURFACE_AREA>
89.98000000000002

> <JCHEM_REFRACTIVITY>
59.354300000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$