1430
  Mrv0541 02231215292D          

 35 38  0  0  0  0            999 V2000
    4.5080   -4.3313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  5 28  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  2  0  0  0  0
  7 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01430

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)

> <INCHI_KEY>
OBDOVFRMEYHSQB-UHFFFAOYSA-N

> <FORMULA>
C26H29F2N7

> <MOLECULAR_WEIGHT>
477.5522

> <EXACT_MASS>
477.245250373

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1013559322244375

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11810840459396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-N2,N4-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
6.049426599333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.470507228954439

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.271245591455607

> <JCHEM_PKA_STRONGEST_BASIC>
8.474260454703721

> <JCHEM_POLAR_SURFACE_AREA>
69.21000000000001

> <JCHEM_REFRACTIVITY>
140.8795

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01430

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Almitrine

> <SYNONYMS>
2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine; Almitrina; Almitrine; Almitrinum

> <INTERNATIONAL_BRANDS>
Duxil; Vectarion

> <SALTS>
Almitrine mesylate

$$$$