4979271
  -OEChem-10061700303D

 43 46  0     0  0  0  0  0  0999 V2000
   -1.1877    2.2767   -0.0781 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -2.7889    0.0317 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -2.3019   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520   -1.3055   -0.0185 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9490    0.9730    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289   -0.1296    0.0943 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6930   -0.2787    0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104    1.5188    0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8127   -0.1098   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    0.5409    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812   -0.8380   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -0.1899    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -0.4400    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    0.4636   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    0.6592   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.4600    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -1.7426    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.8782    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    2.8906    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    3.2253   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -1.9661    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    1.2284    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.1577   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    0.0103    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -0.1199    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -1.1144    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549   -0.6085   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    0.9395   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652    1.5870    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696    0.4955    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -1.9061   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -0.7420   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570    0.3460    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -1.2009    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4662   -0.1027   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155    1.5140   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3872    0.3658    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    3.6035    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    3.0451    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    4.2897   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    3.0008   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -2.9901    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1296    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  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 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB13772

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3CCSC1=C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)

> <INCHI_KEY>
NJCJBUHJQLFDSW-UHFFFAOYSA-N

> <FORMULA>
C17H18FN3O3S

> <MOLECULAR_WEIGHT>
363.407

> <EXACT_MASS>
363.105290352

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6770761930439353

> <JCHEM_AVERAGE_POLARIZABILITY>
36.41625478914933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.30425411425446575

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.328685190546734

> <JCHEM_PKA_STRONGEST_BASIC>
6.573215730285173

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
97.01599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$