361
  Mrv0541 02241213082D          

 25 28  0  0  0  0            999 V2000
   -3.4838   -0.6450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    0.9242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    1.8073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    0.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5109   -0.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0629   -1.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -0.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    1.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    0.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 10  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  6  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07021

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine

$$$$