25184541
  -OEChem-10051722533D

 44 47  0     1  0  0  0  0  0999 V2000
    0.5244   -2.1959   -1.5894 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -1.4980   -1.8169 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    1.4684    1.8626 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -1.5292    1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -0.8590    2.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368    1.3925   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3723    2.4516   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -1.0877    0.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    0.3629   -0.1020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057   -0.3401   -0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1647    1.7691   -1.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -1.5576   -0.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8894   -1.6010   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -0.3163   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -0.7228    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -1.1148    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -0.0050    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -0.7230   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -1.2973   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    0.2103    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.9384   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    0.5692    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -0.2535    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    1.6619   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0595    1.0886   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    2.0796   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448    0.6594   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6335    0.5880    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2389    1.7383   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -2.4643   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995   -2.6449   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -1.0211   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -0.2807   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    0.5879   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -1.0445   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -1.5919    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    0.6935    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6486   -1.1445    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167   -0.9949    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -0.1514    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    2.3676   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    3.1043   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0665   -0.1807    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2175    2.1739   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 25  2  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
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 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12796

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=C(N2CCC(=O)C=C2)C(F)=C(F)C(=C1)N1C[C@H](CNC2=NOC=C2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/t11-/m0/s1

> <INCHI_KEY>
SULYVXZZUMRQAX-NSHDSACASA-N

> <FORMULA>
C18H15F3N4O4

> <MOLECULAR_WEIGHT>
408.337

> <EXACT_MASS>
408.104539468

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.26468296225583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2,3,6-trifluoro-4-[(5S)-5-{[(1,2-oxazol-3-yl)amino]methyl}-2-oxo-1,3-oxazolidin-3-yl]phenyl}-1,2,3,4-tetrahydropyridin-4-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.550987169666666

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.565493987678956

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.590147400923318

> <JCHEM_PKA_STRONGEST_BASIC>
1.226121768931688

> <JCHEM_POLAR_SURFACE_AREA>
87.91

> <JCHEM_REFRACTIVITY>
97.17699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,3,6-trifluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl}-2,3-dihydropyridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$