29U
  Mrv0541 02241213052D          

 26 27  0  0  0  0            999 V2000
    0.6793   -1.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -0.7504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0119    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    2.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    3.7871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750    2.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -1.5325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9055   -2.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -0.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  2 25  1  6  0  0  0
  2  3  1  1  0  0  0
  3  5  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  6  0  0  0
 20 21  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06947

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CC)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1

> <INCHI_KEY>
YHAMQFKGUUSJMU-KGLIPLIRSA-N

> <FORMULA>
C17H25N5O2

> <MOLECULAR_WEIGHT>
331.4127

> <EXACT_MASS>
331.200825069

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9324120597868955

> <JCHEM_AVERAGE_POLARIZABILITY>
36.514379753001585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.2583672956666662

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.427794631172029

> <JCHEM_PKA_STRONGEST_BASIC>
11.483899190134625

> <JCHEM_POLAR_SURFACE_AREA>
125.30000000000001

> <JCHEM_REFRACTIVITY>
103.01179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06947

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide

$$$$