91224064
  -OEChem-02112116353D

 33 35  0     1  0  0  0  0  0999 V2000
    0.2553    2.7810    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -0.0641   -2.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525   -0.9955    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.3163    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    0.5149    0.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920   -0.5429   -0.9459 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -2.5922    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    0.6201    0.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3985   -0.0206    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -0.7807    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.3887    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    1.5854    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.0000    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    0.0846    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -0.0404   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -1.1909    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -0.5512    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    1.6373   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775   -0.5706    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    0.8310   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    1.6799    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    0.4694    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -1.0817    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -1.3836   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -1.2923    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    1.1326    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -0.4209    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.9608   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    2.7168   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    1.3033   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -3.0312    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -3.1639    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -0.7210   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03254

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C(O)C=CC2=C1CN(C1CCC(=O)NC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O4/c14-11-7-5-16(8-2-4-10(18)15-12(8)19)13(20)6(7)1-3-9(11)17/h1,3,8,17H,2,4-5,14H2,(H,15,18,19)

> <INCHI_KEY>
XHIRLGUOUTXTHY-UHFFFAOYSA-N

> <FORMULA>
C13H13N3O4

> <MOLECULAR_WEIGHT>
275.264

> <EXACT_MASS>
275.090605911

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0068696730328945835

> <JCHEM_AVERAGE_POLARIZABILITY>
26.44709325521318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-amino-5-hydroxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione

> <JCHEM_LOGP>
-1.011417480666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.614502423582978

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.159809087427496

> <JCHEM_PKA_STRONGEST_BASIC>
2.4595005991172063

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
70.27900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$