134780
  -OEChem-01052317053D

 31 33  0     1  0  0  0  0  0999 V2000
   -1.5507   -0.0500    2.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.3869   -0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -2.0895   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350   -0.2728   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    0.2578   -0.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -0.1781    0.9640 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    2.1398    0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    0.6243   -0.1682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1691    0.0919   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.4734   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    0.0807    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    1.1713   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -1.0456   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    0.3792   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.9613   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261   -0.0423   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    0.7869   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -1.9647   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -0.2127   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -1.5752   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.7173   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -0.9993   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    0.5033   -2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402    0.0507   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    1.5620   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -0.5141    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -3.0120   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    0.0492    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -2.3318   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    2.3984    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    2.8608    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  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
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08910

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)

> <INCHI_KEY>
UVSMNLNDYGZFPF-UHFFFAOYSA-N

> <FORMULA>
C13H11N3O4

> <MOLECULAR_WEIGHT>
273.2441

> <EXACT_MASS>
273.074955855

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.190512655849435e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.760373489869252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.16321859799999983

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.742668055870485

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.593277713635468

> <JCHEM_PKA_STRONGEST_BASIC>
1.5569195735712902

> <JCHEM_POLAR_SURFACE_AREA>
109.57000000000001

> <JCHEM_REFRACTIVITY>
69.02520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$