15953860
  -OEChem-10051720543D

 36 39  0     1  0  0  0  0  0999 V2000
   -2.5219   -1.1816   -2.3280 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    1.4383    2.0170 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    0.6184    0.0049 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -0.4007    0.2092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -2.5568    0.9475 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.6268   -0.6072 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    0.6777   -0.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -0.3900   -0.3183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1262   -1.2772    0.8309 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0923    0.9467   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -1.5759    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    0.7530   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -0.1190   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -0.2680    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    1.0097   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -0.5382   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    0.5477    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.1093    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    1.4705   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620    0.7971    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.2886   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -0.5596    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    0.3789   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -0.9199   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -0.7450    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    1.6128    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.4745   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.9808    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049   -2.3024   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -3.1322    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -3.0749    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.8772    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -2.1047    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    2.4501   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -0.6143   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761   -1.1337    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07021

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N)CN2C(C[C@]1([H])C1=CC(F)=C(F)C=C1F)=NC1=C2C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1

> <INCHI_KEY>
SOSYXEPELJIJHZ-RNCFNFMXSA-N

> <FORMULA>
C16H13F3N4

> <MOLECULAR_WEIGHT>
318.2964

> <EXACT_MASS>
318.109231051

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1174034846548906

> <JCHEM_AVERAGE_POLARIZABILITY>
29.13949387388142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8-tetraen-12-amine

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.8052412016666668

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.76425572733629

> <JCHEM_POLAR_SURFACE_AREA>
56.730000000000004

> <JCHEM_REFRACTIVITY>
77.8801

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$