25267262
  -OEChem-12152013033D

 39 43  0     0  0  0  0  0  0999 V2000
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    0.8370   -1.4400    0.6175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    0.8709    1.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -2.2265   -0.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315   -1.9977   -0.9948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    0.3942   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -1.1358    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.4195   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -0.4763    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -0.6701    1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.3949    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    1.1902   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -0.6274    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    0.0919    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -1.1856    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    1.1132    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    1.0404   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839    0.1382   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    0.3513   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    2.3888    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.7593   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262    1.6353   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    2.6539    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    0.3177   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    1.3168    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -0.7186    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -2.2201    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -1.5973    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    0.1267    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    1.8926   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3792   -1.3169    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3015    1.6303   -2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5588    0.0401   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -3.1604   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    3.2044    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103    1.8592   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -2.8120   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    3.6595    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  2  0  0  0  0
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  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  6 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
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  9 13  2  0  0  0  0
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 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16063

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NN=C2NC(CN3CC4=C(C3)C=CC=C4)=NC3=C2C1=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)

> <INCHI_KEY>
JLFSBHQQXIAQEC-UHFFFAOYSA-N

> <FORMULA>
C18H15N5O

> <MOLECULAR_WEIGHT>
317.352

> <EXACT_MASS>
317.127660123

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010096626225768946

> <JCHEM_AVERAGE_POLARIZABILITY>
33.445623098025486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-[(2,3-dihydro-1H-isoindol-2-yl)methyl]-2,3,10,12-tetraazatricyclo[7.3.1.0^{5,13}]trideca-1,5,7,9(13),10-pentaen-4-one

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.683446842

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.509379926113496

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.472157677434073

> <JCHEM_PKA_STRONGEST_BASIC>
5.139176532389035

> <JCHEM_POLAR_SURFACE_AREA>
69.09

> <JCHEM_REFRACTIVITY>
93.5216

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$