124173720
  -OEChem-05201911063D

 48 51  0     1  0  0  0  0  0999 V2000
   -5.3131    1.1322   -1.7884 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354   -1.0025   -1.5886 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    2.5540    0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -3.1497    0.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    2.7812    0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    0.9189   -1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    0.6743    0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -1.9186    0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    0.2776    0.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -0.2000    0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    3.0034   -0.9956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    0.2619    0.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6320   -0.1663    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -0.7939    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818    1.4460    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566   -3.3045    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -1.5291    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -0.7303    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    0.0398   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    2.0646    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -3.4716   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -1.8331    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.5532    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -1.6477    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -0.3708    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    0.7325    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    1.0863    0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1524    0.9634    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934    1.6286   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487   -0.6474    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    1.6392    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310    1.3375    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -3.8050   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -3.7275    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -2.2444    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768   -0.1588   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -4.5275   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995   -2.9026   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    1.4488    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -2.5179    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498    1.7550    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -1.0366    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    1.7813    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    0.5594    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496    1.9389    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7764    0.2975    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    3.5778   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    3.4921   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
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 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15275

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC1=CC=C2C3=NC(=CN3CCOC2=C1)N1[C@@H](COC1=O)C(F)F)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1

> <INCHI_KEY>
SGEUNORSOZVTOL-CABZTGNLSA-N

> <FORMULA>
C18H19F2N5O4

> <MOLECULAR_WEIGHT>
407.378

> <EXACT_MASS>
407.140510438

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.18385265770424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({4-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaen-12-yl}amino)propanamide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.1567119363333327

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.610307091674054

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.189092605200312

> <JCHEM_PKA_STRONGEST_BASIC>
3.321834990832576

> <JCHEM_POLAR_SURFACE_AREA>
111.71000000000001

> <JCHEM_REFRACTIVITY>
108.27739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$