13U
  Mrv0541 02241213022D          

 31 33  0  0  0  0            999 V2000
   -0.3654    0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    2.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    3.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -0.6960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0165   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -1.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591    0.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -0.4309    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 31  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 30  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
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06858

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)CNC1CCCCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1

> <INCHI_KEY>
MMLOIDMSBRJZAE-FQEVSTJZSA-N

> <FORMULA>
C23H35N5O2

> <MOLECULAR_WEIGHT>
413.5563

> <EXACT_MASS>
413.279075389

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.991201307067859

> <JCHEM_AVERAGE_POLARIZABILITY>
48.093212898805064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7713343223333327

> <ALOGPS_LOGS>
-3.95

> <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>
11.48524949846588

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
128.98469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06858

> <DRUG_GROUPS>
experimental

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

$$$$