11U
  Mrv0541 02241213022D          

 29 31  0  0  0  0            999 V2000
    0.4371   -0.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    0.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -0.2989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2304    0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    4.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    3.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841    0.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -0.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -2.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -0.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  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
M  END
> <DATABASE_ID>
DB06850

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)CNC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1

> <INCHI_KEY>
RYKFVFFOIYLADT-SFHVURJKSA-N

> <FORMULA>
C21H31N5O2

> <MOLECULAR_WEIGHT>
385.5031

> <EXACT_MASS>
385.247775261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.989254277666253

> <JCHEM_AVERAGE_POLARIZABILITY>
43.07075609590174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.882196992333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.416739308469056

> <JCHEM_PKA_STRONGEST_BASIC>
11.485002617798235

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
119.7827

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06850

> <DRUG_GROUPS>
experimental

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

$$$$