448781
  -OEChem-10051721163D

 46 50  0     0  0  0  0  0  0999 V2000
   -0.8507    0.3191    1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    1.5377    3.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756   -4.4834   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    4.7283   -1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -1.7719   -2.7403 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4023   -0.7243   -1.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -1.1315   -1.6669 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8911    0.0034    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -0.3603   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    0.0927    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -1.2148    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    1.2866   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    0.7828    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -0.1413    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -1.0696   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    0.9467    2.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -0.8545   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -1.3216   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    1.2686    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    0.3461    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -1.3191   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    1.8160    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -2.2047    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    1.9092   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    1.0542    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -2.4185   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    2.9734   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -3.3041    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    3.0669   -1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -3.4111    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    3.5990   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -1.4142   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752   -1.8726   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    1.8033    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    0.2856    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -0.5793   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    1.3442    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.1515    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    1.5455   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    1.4319    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2635   -2.4990   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    3.3779    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -4.0721    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    3.5508   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -5.0692    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    4.9539   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 30  1  0  0  0  0
  3 45  1  0  0  0  0
  4 31  1  0  0  0  0
  4 46  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 21  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  0  0  0  0
 20 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 26  1  0  0  0  0
 21 36  1  0  0  0  0
 22 27  1  0  0  0  0
 22 37  1  0  0  0  0
 23 28  2  0  0  0  0
 23 38  1  0  0  0  0
 24 29  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 30  2  0  0  0  0
 26 41  1  0  0  0  0
 27 31  2  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 29 31  1  0  0  0  0
 29 44  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_ID>
DB08204

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC3=C(C=CC1=C23)[N+]([O-])=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H

> <INCHI_KEY>
FLWABCQDXUKNQY-UHFFFAOYSA-N

> <FORMULA>
C24H15NO6

> <MOLECULAR_WEIGHT>
413.379

> <EXACT_MASS>
413.089937217

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008647989752137287

> <JCHEM_AVERAGE_POLARIZABILITY>
40.912987894574584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
5.282762402333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.759495278172945

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.157435264588417

> <JCHEM_PKA_STRONGEST_BASIC>
-5.959855434108585

> <JCHEM_POLAR_SURFACE_AREA>
109.9

> <JCHEM_REFRACTIVITY>
113.80799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$