657140
  -OEChem-10051720273D

 45 47  0     0  0  0  0  0  0999 V2000
   -1.0872   -0.9950   -1.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -1.9289    1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    0.1557    2.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233    1.1753    0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    2.1054    2.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    3.1996   -0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    2.3789   -0.2295 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4935    0.2376    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -1.1431   -0.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    1.3130   -0.0079 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4153   -2.1895   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -2.0871   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -0.2644   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    0.7818    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    0.1631    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    0.0447    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    1.1977   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -3.3020    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -3.1262   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -1.0598    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    0.1396   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    0.8767   -1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -4.3411    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -4.2532    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    0.1515    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.3474   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    1.3240   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    2.5200   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    2.5083   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    1.1015    1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481    1.9685   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.3886   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -0.2513    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -3.4502    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -3.0799   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -0.1098   -3.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035    1.1950   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -5.2197    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2822   -0.7810    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    1.4150   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    3.4442   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    3.4412   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.3782    3.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5209    1.7018    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  2  0  0  0  0
  3 30  1  0  0  0  0
  3 44  1  0  0  0  0
  4 31  1  0  0  0  0
  4 45  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
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 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  2  0  0  0  0
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 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
DB04044

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(C=C(OC2=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=CC=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)

> <INCHI_KEY>
NAQUAVBNIYTIIS-UHFFFAOYSA-N

> <FORMULA>
C21H14N2O8

> <MOLECULAR_WEIGHT>
422.3445

> <EXACT_MASS>
422.075015434

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9749137937494365

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1420345753567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(3-nitrobenzamido)phenoxy]benzene-1,2-dicarboxylic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.820567809999999

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.52505910702316

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.83578535989258

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6091117889935966

> <JCHEM_POLAR_SURFACE_AREA>
156.07

> <JCHEM_REFRACTIVITY>
108.6652

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$