10U
  Mrv0541 02241213012D          

 28 30  0  0  0  0            999 V2000
    0.0243    0.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2543   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -1.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -1.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524   -2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -5.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -4.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -4.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    3.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    4.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    3.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -0.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  2  0  0  0  0
  4 22  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  8 28  1  1  0  0  0
  9 10  1  0  0  0  0
  8  9  1  6  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 19 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21  9  2  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06845

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)CNC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1

> <INCHI_KEY>
WXYKSWZWRHMJTE-KRWDZBQOSA-N

> <FORMULA>
C20H29N5O2

> <MOLECULAR_WEIGHT>
371.4766

> <EXACT_MASS>
371.232125197

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9870485837666543

> <JCHEM_AVERAGE_POLARIZABILITY>
41.54725239911298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.4376283273333327

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.46186007002638

> <JCHEM_PKA_STRONGEST_BASIC>
11.484823050220244

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
115.1817

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06845

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide

$$$$