7061800
  -OEChem-10051722123D

 48 51  0     1  0  0  0  0  0999 V2000
    0.5883    2.1334   -0.7935 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -2.2528   -0.0206 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -3.1302    0.3663 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.6046    0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923   -2.0211    0.5447 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.1513    0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -0.0546    0.5863 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1296    1.3132   -0.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.3993   -0.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    2.7519   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    3.7916    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    3.6163    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    0.7825    1.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5859   -1.1035   -0.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2464    1.4421    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -0.3982   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    0.4277   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -0.0464   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    1.8080    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -1.8507   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    0.8530   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    0.8268   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -0.9355   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -1.3862   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.8354    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195   -0.4408    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -1.4317    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -0.8053    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.9432   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    4.6725   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    3.4879    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    3.2283    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    4.3901   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.0947    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -1.7875    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    0.5599    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.5127    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    2.0291    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    2.1440   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    0.2723   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -1.1210   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037    2.4740    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    2.4256    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400    1.3166    2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295   -1.1824   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -2.3156   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -2.6448   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    1.5980   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 27  2  0  0  0  0
  5 28  1  0  0  0  0
  6 28  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_ID>
DB11443

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)CN(C[C@@]([H])(C)N1)C1=C(F)C(F)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+

> <INCHI_KEY>
QIPQASLPWJVQMH-DTORHVGOSA-N

> <FORMULA>
C19H20F3N3O3

> <MOLECULAR_WEIGHT>
395.382

> <EXACT_MASS>
395.145676005

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.693263581728566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.24618605959504222

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4919296081157025

> <JCHEM_PKA_STRONGEST_BASIC>
8.768706450428715

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
97.20979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orbifloxacin

> <JCHEM_VEBER_RULE>
0

$$$$