12U
  Mrv0541 02241213022D          

 30 32  0  0  0  0            999 V2000
   -0.5114    0.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    0.4582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609    2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    2.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    3.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609    1.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -0.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8705   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -1.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -0.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -0.5142    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
 14  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  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 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06853

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)CNC1CCCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1

> <INCHI_KEY>
BYTJPDBCLWUEBU-IBGZPJMESA-N

> <FORMULA>
C22H33N5O2

> <MOLECULAR_WEIGHT>
399.5297

> <EXACT_MASS>
399.263425325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9912013070678007

> <JCHEM_AVERAGE_POLARIZABILITY>
45.48461493809582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.3267656573333335

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.3748614934685

> <JCHEM_PKA_STRONGEST_BASIC>
11.485249498465869

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
124.38369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06853

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

$$$$