25273230
  -OEChem-10051722143D

 45 48  0     0  0  0  0  0  0999 V2000
   -2.7509    3.2457    0.2573 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -5.9419    0.0282 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    3.6159    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    2.0618   -1.2355 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1546    1.8503    1.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    0.5455   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468   -0.4541   -0.2976 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4954   -0.4048   -0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    1.0453   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -0.7925    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465    0.9439   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242   -0.8859    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    1.0039    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    0.0893   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    0.5126    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    2.3636    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    1.9014    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    2.8170    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    2.4211    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.1358   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -1.8317   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    1.4291   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -2.4614    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -2.5904   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    1.8176   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -3.8499    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -3.9788   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.6085    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    0.4540   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    2.0886   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -1.0189    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -1.5487   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033    1.5998    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2968    1.1696   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -1.9126    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -0.2304    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -1.0981   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448   -0.5305   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -0.9652   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    3.8848    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -0.6120   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -1.8863    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -2.1148   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -4.3407    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -4.5697   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_ID>
DB11491

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)

> <INCHI_KEY>
XBHBWNFJWIASRO-UHFFFAOYSA-N

> <FORMULA>
C20H17F2N3O3

> <MOLECULAR_WEIGHT>
385.3641

> <EXACT_MASS>
385.123797835

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0487963064640995

> <JCHEM_AVERAGE_POLARIZABILITY>
37.151369884958356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.5168579248100242

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.547709933507419

> <JCHEM_PKA_STRONGEST_BASIC>
8.763547922206975

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
99.89889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$