Mrv1718010261720002D          

 30 33  0  0  1  0            999 V2000
   -1.8212   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    0.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2413   -1.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    0.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -1.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
 11 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01546

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C([H])([H])C([H])([H])[C@]([H])(N2C(=O)C3=C([H])C4([H])OC4([H])C([H])=C3C2=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O5/c16-10-2-1-7(11(17)14-10)15-12(18)5-3-8-9(20-8)4-6(5)13(15)19/h3-4,7-9H,1-2H2,(H,14,16,17)/t7-,8?,9?/m0/s1

> <INCHI_KEY>
MNALUCRLHVMELD-UEJVZZJDSA-N

> <FORMULA>
C13H10N2O5

> <MOLECULAR_WEIGHT>
274.232

> <EXACT_MASS>
274.05897143

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.071653470450006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{3,5-dioxo-1aH,3H,4H,5H,6aH-oxireno[2,3-f]isoindol-4-yl}piperidine-2,6-dione

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-1.4471314996666664

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.74272161230306

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.593279412892976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.30537700308257

> <JCHEM_POLAR_SURFACE_AREA>
96.08000000000001

> <JCHEM_REFRACTIVITY>
64.80490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{3,5-dioxo-1aH,6aH-oxireno[2,3-f]isoindol-4-yl}piperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01546

> <NAME>
(-)-thalidomide arene oxide

$$$$