2120
  -OEChem-10051719473D

 28 30  0     0  0  0  0  0  0999 V2000
    1.3433    2.3511   -0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -2.3147   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -0.4986    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    0.6017    1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.0168   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.0191   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    1.2155   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382   -1.2362   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.0373    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    1.2594   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -1.2415   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    2.4157   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -2.4545   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.0340   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    1.1735    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -1.2660    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    2.3911    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -2.4658    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    0.0749    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    3.3789   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -3.4043   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    0.9150   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.8688   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    1.1791    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -1.2996    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    3.3221    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.4108    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -0.4470    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02020

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN1C(=O)C2=CC=CC3=CC=CC(C1=O)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)

> <INCHI_KEY>
GCUCIFQCGJIRNT-UHFFFAOYSA-N

> <FORMULA>
C14H9NO4

> <MOLECULAR_WEIGHT>
255.2256

> <EXACT_MASS>
255.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997170499871855

> <JCHEM_AVERAGE_POLARIZABILITY>
24.576426479984736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}acetic acid

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.3845591689999996

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4518326159921635

> <JCHEM_PKA_STRONGEST_BASIC>
-6.613963494984547

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
66.74630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$