6918365
  -OEChem-10051719203D

 58 61  0     1  0  0  0  0  0999 V2000
    1.5115   -3.7894    1.5532 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -2.6331   -2.4449 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -2.4719   -2.2218 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -3.1615   -0.5550 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    2.8550    1.5978 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    0.8755    2.4172 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    1.5758    0.7444 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    3.1742    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.4876   -1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371   -0.6166    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    0.6741    0.3204 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0871   -0.6454   -0.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -0.3618    0.9449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056   -0.7586   -1.2725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    0.8884    0.9434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7873    1.9579    0.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6286    1.9635    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    2.9729   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -0.3753    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.2434    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    2.0776   -1.5514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0412   -0.4056    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.3752    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -0.5181    2.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    1.2338   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    2.2254   -3.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -2.5308    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.6736    2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    1.7753   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -0.0663   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -2.6800    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.9959    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694   -0.8458   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -0.3146   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1174   -0.5822   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -2.2472   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    1.5638    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    1.2973    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    2.1911    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    1.8783   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    2.3720    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    3.9390   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267    2.6607   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.1344    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -1.2417    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    3.0985   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -1.2770   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2604    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    2.8998   -3.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    2.6304   -3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    1.2735   -3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -3.3122   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.7892    3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3785   -0.4816   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9227   -0.9226    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00673

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1

> <INCHI_KEY>
ATALOFNDEOCMKK-OITMNORJSA-N

> <FORMULA>
C23H21F7N4O3

> <MOLECULAR_WEIGHT>
534.4267

> <EXACT_MASS>
534.150187993

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7201492797390453

> <JCHEM_AVERAGE_POLARIZABILITY>
45.55440963731111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
5.215729411

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.447580758431469

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.589900173449132

> <JCHEM_PKA_STRONGEST_BASIC>
3.626606384238925

> <JCHEM_POLAR_SURFACE_AREA>
75.19

> <JCHEM_REFRACTIVITY>
116.92820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$