1024
  -OEChem-10051720113D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.1454    3.7827    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    3.3613    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -3.0416    1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606   -2.0316   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -3.2047   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -0.1192   -0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    0.7175   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -1.5459   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -0.6969   -0.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.8792   -0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    0.2014   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -0.0813   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    1.4692    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    0.9979   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -1.3629   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    1.3335    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   -0.0181   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    2.6298    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    2.3950    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -1.5209   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -0.3826   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -2.5988   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531   -0.6625   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -0.5006   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -1.7035   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    2.1293    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -2.5124   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -3.8724    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3462   -2.4537   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    0.6340   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03205

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC2=C(N1)C1=C(N=C(C=C1C(O)=O)C(O)=O)C(=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)

> <INCHI_KEY>
MMXZSJMASHPLLR-UHFFFAOYSA-N

> <FORMULA>
C14H6N2O8

> <MOLECULAR_WEIGHT>
330.206

> <EXACT_MASS>
330.012415178

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.947188864083562

> <JCHEM_AVERAGE_POLARIZABILITY>
28.908528171020595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dioxo-1H,4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-1.0182101355871591

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.7848118882559194

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251010474979112

> <JCHEM_PKA_STRONGEST_BASIC>
5.522333499836687

> <JCHEM_POLAR_SURFACE_AREA>
174.71999999999997

> <JCHEM_REFRACTIVITY>
74.5325

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$