49U
  Mrv0541 02241213112D          

 28 30  0  0  0  0            999 V2000
    0.6300    0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    0.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    3.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    3.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    2.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    4.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -0.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7519   -0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -2.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 14  2  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  6  0  0  0
 15 16  1  0  0  0  0
 15 14  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
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07095

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
BNCHHUFGEOJCNH-SFHVURJKSA-N

> <FORMULA>
C21H30N4O2

> <MOLECULAR_WEIGHT>
370.4885

> <EXACT_MASS>
370.236876224

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999671576496626

> <JCHEM_AVERAGE_POLARIZABILITY>
42.034842443460434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.8765796103333334

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.498699676161822

> <JCHEM_PKA_STRONGEST_BASIC>
11.483768293345445

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
116.41149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07095

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide

$$$$