26U
  Mrv0541 02241213052D          

 26 27  0  0  0  0            999 V2000
    0.3939   -0.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.6614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5313    0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413    1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    3.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390    1.6752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -0.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  2 26  1  6  0  0  0
  2  3  1  1  0  0  0
  3  5  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  0  0  0  0
 19 25  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06936

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1

> <INCHI_KEY>
AEKJCSNKYXWOAQ-INIZCTEOSA-N

> <FORMULA>
C19H28N4O2

> <MOLECULAR_WEIGHT>
344.4512

> <EXACT_MASS>
344.22122616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999671595018642

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26426863424575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4511681830000005

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.51075134530491

> <JCHEM_PKA_STRONGEST_BASIC>
11.483781181262588

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
109.01169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06936

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide

$$$$