24U
  Mrv0541 02241213052D          

 24 25  0  0  0  0            999 V2000
    0.8678   -1.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   -1.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2003   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    2.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    3.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -1.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -0.8849    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 24  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 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 14  1  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 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06929

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1

> <INCHI_KEY>
RYAZZWWVNUWKNB-AWEZNQCLSA-N

> <FORMULA>
C17H24N4O2

> <MOLECULAR_WEIGHT>
316.3981

> <EXACT_MASS>
316.189926032

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999671363447508

> <JCHEM_AVERAGE_POLARIZABILITY>
35.141335368167326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.7195804216666675

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.424103824060955

> <JCHEM_PKA_STRONGEST_BASIC>
11.483700258896

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
99.86209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06929

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

$$$$