6235
  -OEChem-10061700193D

 30 33  0     0  0  0  0  0  0999 V2000
   -1.0350   -2.2238   -0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630    2.8088    0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -1.6825   -0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    1.0619    0.2964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -0.4473   -0.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130   -2.8284    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -1.8572    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -0.6645   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    2.1171   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    0.7231   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    0.6063    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510    0.5239   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    0.0868    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.0278   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.0625   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    1.6394    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    1.2269    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -3.7710    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -2.8037    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.2194    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -2.1396    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    2.8511   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    2.4716   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.1732   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    0.5025   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    0.0829   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141    1.5121   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966    0.7534    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.6503    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    2.0323    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13304

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2

> <INCHI_KEY>
PXSOHRWMIRDKMP-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O2

> <MOLECULAR_WEIGHT>
231.255

> <EXACT_MASS>
231.100776671

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.31475423372844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.5110918026666675

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.571571011838282

> <JCHEM_POLAR_SURFACE_AREA>
43.4

> <JCHEM_REFRACTIVITY>
66.2044

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triaziquone

> <JCHEM_VEBER_RULE>
0

$$$$