45U
  Mrv0541 02241213112D          

 28 30  0  0  0  0            999 V2000
    1.2077   -0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -2.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -2.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -3.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -0.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    0.0187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1144    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    0.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    1.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    5.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    5.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    3.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    2.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  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
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 11 28  1  6  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  1  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 23  1  0  0  0  0
 27 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07088

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)COC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O3/c21-19(22)15-9-7-14(8-10-15)12-23-20(26)17-6-3-11-24(17)18(25)13-27-16-4-1-2-5-16/h7-10,16-17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1

> <INCHI_KEY>
ZWXWAYUCJVQHOR-KRWDZBQOSA-N

> <FORMULA>
C20H28N4O3

> <MOLECULAR_WEIGHT>
372.4613

> <EXACT_MASS>
372.216140782

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999671201377875

> <JCHEM_AVERAGE_POLARIZABILITY>
40.35878050902611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7550562339999995

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.771752416586448

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.364907140569247

> <JCHEM_PKA_STRONGEST_BASIC>
11.483626367772013

> <JCHEM_POLAR_SURFACE_AREA>
108.50999999999999

> <JCHEM_REFRACTIVITY>
113.5008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07088

> <DRUG_GROUPS>
experimental

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

$$$$