FSN
  Mrv0541 02241213392D          

 34 38  0  0  0  0            999 V2000
   -1.6140    0.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -0.9775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -2.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -3.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -4.4603    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -3.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -2.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -0.9775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7758   -0.9775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0308   -0.1929    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.8558   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3633    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    4.0045    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0778    4.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -0.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1313   -1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    0.3625    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 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  6  0  0  0
 16 17  1  1  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  6  0  0  0
 20 30  1  0  0  0  0
 20 33  1  1  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 34  1  1  0  0  0
M  CHG  1  28   1
M  END
> <DATABASE_ID>
DB07796

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[N@@]1[C@@]([H])(C1=CC=C(C=C1)C(N)=[NH2+])[C@@]1([H])C(=O)N(CC3=CC=C(F)C=C3)C(=O)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
GJYCQHGTXMVIBG-MUGJNUQGSA-O

> <FORMULA>
C23H24FN4O2

> <MOLECULAR_WEIGHT>
407.4607

> <EXACT_MASS>
407.188329237

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9976530814248412

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94733832958842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}(amino)methylidene)azanium

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
2.0194066030000006

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.934161122935205

> <JCHEM_PKA_STRONGEST_BASIC>
11.487338959572906

> <JCHEM_POLAR_SURFACE_AREA>
92.23

> <JCHEM_REFRACTIVITY>
122.1375

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE

$$$$