4369359
  -OEChem-10051719333D

 43 45  0     1  0  0  0  0  0999 V2000
    7.7679   -0.2564    0.2267 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145   -1.8083    0.9242 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -1.2917   -1.1931 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -2.0654   -0.0828 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4661    1.3359    0.6517 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9114   -1.3217    0.1938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -1.0701   -1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.0290   -0.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -0.0016    0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    2.1058    0.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    2.4476   -1.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    1.5254    0.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -1.2230    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -1.2427   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    1.2812    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.1711    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    1.2894   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    1.1309   -0.9778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1250   -0.0281   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    0.6579    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512    0.2566    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    0.1239    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -0.7532    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -1.2259    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.9958    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310    0.5052    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807   -1.7165    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6584   -0.8509    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -2.0943   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.2736    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -2.0741    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -1.3357   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.4902    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    2.1100   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    1.6876   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    2.0072   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    0.4333   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -0.1297    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    1.4674    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    2.7875   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    3.1258   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    2.0530    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577   -2.7723   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
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 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01261

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1

> <INCHI_KEY>
MFFMDFFZMYYVKS-SECBINFHSA-N

> <FORMULA>
C16H15F6N5O

> <MOLECULAR_WEIGHT>
407.3136

> <EXACT_MASS>
407.118079357

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9838568756237407

> <JCHEM_AVERAGE_POLARIZABILITY>
32.664313153003484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.257216275666667

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.784932056908964

> <JCHEM_POLAR_SURFACE_AREA>
77.04

> <JCHEM_REFRACTIVITY>
87.49459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$