F25
  Mrv0541 02241213372D          

 37 41  0  0  0  0            999 V2000
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   -0.5437   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -1.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    0.5185    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -1.9196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5362   -1.4347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3612   -1.4347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6162   -0.6500    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4412   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -0.1651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9487    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    3.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    3.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    3.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1312   -2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -3.1571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -3.1571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -2.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  1  0  0  0
 12 33  1  6  0  0  0
 13 14  1  0  0  0  0
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 13 34  1  1  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 29  1  0  0  0  0
 19 36  1  1  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 37  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07741

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[N@@]1[C@@]([H])(C1=CC=C(C=C1)C(N)N)[C@@]1([H])C(=O)N(CC3=CC=C(F)C=C3)[C@]([H])(C(F)F)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
VPNYXOTTXAXSIH-SXYSDOLCSA-N

> <FORMULA>
C24H27F3N4O

> <MOLECULAR_WEIGHT>
444.4926

> <EXACT_MASS>
444.213696121

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8489342357864131

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05582457538051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-decahydropyrrolo[3,4-a]pyrrolizin-3-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4012017183333336

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.73870603706368

> <JCHEM_POLAR_SURFACE_AREA>
75.59

> <JCHEM_REFRACTIVITY>
114.98519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07741

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE

$$$$