45268539
  -OEChem-10051721133D

 51 55  0     0  0  0  0  0  0999 V2000
   -3.7999    2.3365    3.0313 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -1.2216   -1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178   -2.7169    0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    3.2107   -1.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    3.5514   -0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    0.9042   -1.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    2.2112   -0.7607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    0.9141   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -0.2770   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    0.0260   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321    0.7117   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    2.0235   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    1.4729   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -0.3624   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -0.9397   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.5461    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -1.5920   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    1.6219    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381   -1.7063    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -2.2702   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -2.5932   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    0.3782    2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    1.4575    2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.6308   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141   -2.1504   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -1.0435    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -0.7446    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.3270    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659   -1.5332    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3526    0.6100    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173   -1.2503    1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107   -0.1787    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    0.1880   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    1.8951   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -1.8676   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960    2.4748    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8447   -2.1541    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9755   -1.3839    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -3.0851   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -3.6376   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739    0.2608    3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -0.0256   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -2.9722   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -1.6738   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -1.6610    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    4.0089   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    0.9802   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -2.3731    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.4472   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078   -1.8642    2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1627    0.0422    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 46  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08010

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O\N=C1/C(=O)N(CC2=C3OCOCC3=CC(F)=C2)C2=CC=CC(\C=C\C3=CC=CC=C3)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,30H,13-15H2/b10-9+,27-23-

> <INCHI_KEY>
DDHASJXGNUWZTM-ZLEWNXFRSA-N

> <FORMULA>
C25H19FN2O4

> <MOLECULAR_WEIGHT>
430.4278

> <EXACT_MASS>
430.132885311

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6613104422127462

> <JCHEM_AVERAGE_POLARIZABILITY>
43.704481925312976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-[(1E)-2-phenylethenyl]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.688786974666668

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.709396733622814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.651390517987255

> <JCHEM_POLAR_SURFACE_AREA>
71.36000000000001

> <JCHEM_REFRACTIVITY>
118.56720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$