27U
  Mrv0541 02241213052D          

 29 31  0  0  0  0            999 V2000
    2.6785   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -1.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.6268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1713    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    0.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    3.9107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    2.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -1.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -2.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -0.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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  1  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06942

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC1=CC=CC=C1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1

> <INCHI_KEY>
RNZKCCPFUWHBFY-IBGZPJMESA-N

> <FORMULA>
C22H26N4O2

> <MOLECULAR_WEIGHT>
378.4674

> <EXACT_MASS>
378.205576096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999671286878523

> <JCHEM_AVERAGE_POLARIZABILITY>
41.30202691067491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.8533843943333328

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392221639339201

> <JCHEM_PKA_STRONGEST_BASIC>
11.483657848512285

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
119.95710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06942

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide

$$$$