87621734
  -OEChem-04251915523D

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    6.4960   -0.7409   -2.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5297   -1.9030   -0.8124 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.1370   -0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    4.1531   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    2.6451   -2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -0.3449    0.5300 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.2184    0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    2.2058    0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    1.5673    1.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904    1.1706    0.8425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -1.5896    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -1.3016   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    0.6990    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    0.8817    0.1999 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8602    0.7190    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    0.9707    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -0.2691    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.0237    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    0.0940    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -0.4938    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604   -0.6734   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -1.7218    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    0.2582    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    2.9579   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186   -0.2179    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -2.1978   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662   -1.4459   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -2.3003   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -2.0436    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -2.1906   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -0.9823   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    0.4714    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    1.6850    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0778    1.8250    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02432

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H15F6N5O3/c18-10-6-12(20)11(19)4-8(10)3-9(24-16(30)31)5-14(29)27-1-2-28-13(7-27)25-26-15(28)17(21,22)23/h4,6,9,24H,1-3,5,7H2,(H,30,31)/t9-/m1/s1

> <INCHI_KEY>
LOUOOLZWRNNEOY-SECBINFHSA-N

> <FORMULA>
C17H15F6N5O3

> <MOLECULAR_WEIGHT>
451.329

> <EXACT_MASS>
451.107908341

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83951712961631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-4-oxo-4-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.5494599586666669

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3927424985216765

> <JCHEM_PKA_STRONGEST_BASIC>
0.6642278950116126

> <JCHEM_POLAR_SURFACE_AREA>
100.35

> <JCHEM_REFRACTIVITY>
93.7929

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(sulfoamino)-1-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$