46U
  Mrv0541 02241213112D          

 29 31  0  0  0  0            999 V2000
    1.3535    0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    2.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    4.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    4.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    3.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    0.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -0.0119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1241   -0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -0.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -5.7825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -5.2013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -3.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -2.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.0795    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
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  6  0  0  0
 12 29  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07091

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)COC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
IWPMQJKXKKKSEY-SFHVURJKSA-N

> <FORMULA>
C21H30N4O3

> <MOLECULAR_WEIGHT>
386.4879

> <EXACT_MASS>
386.231790846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999967111649066

> <JCHEM_AVERAGE_POLARIZABILITY>
43.05811561507892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.1996248989999998

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.771752231423427

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.323497382124078

> <JCHEM_PKA_STRONGEST_BASIC>
11.483571357681026

> <JCHEM_POLAR_SURFACE_AREA>
108.51

> <JCHEM_REFRACTIVITY>
118.10180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07091

> <DRUG_GROUPS>
experimental

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

$$$$