31U
  Mrv0541 02241213072D          

 28 29  0  0  0  0            999 V2000
    0.3300   -0.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.5175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5952    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    3.1781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029    1.8191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -0.8531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7590   -1.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -0.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -1.1450    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 27  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 26  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 28  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06996

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1

> <INCHI_KEY>
XFNMDMGNNKIXBT-CVEARBPZSA-N

> <FORMULA>
C19H29N5O2

> <MOLECULAR_WEIGHT>
359.4659

> <EXACT_MASS>
359.232125197

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9301031847735481

> <JCHEM_AVERAGE_POLARIZABILITY>
40.41281552957146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.4732204656666664

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.510604431764783

> <JCHEM_PKA_STRONGEST_BASIC>
11.483969591533182

> <JCHEM_POLAR_SURFACE_AREA>
125.30000000000001

> <JCHEM_REFRACTIVITY>
112.16139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06996

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

$$$$