Mrv1652304062013242D          

 19 19  0  0  0  0            999 V2000
 2501.4841 2500.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7691 2500.8449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.0480 2500.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3331 2500.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6120 2500.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8971 2500.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1762 2500.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1762 2499.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4305 2500.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7691 2501.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1990 2500.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8544 2499.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5694 2499.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8544 2500.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4668 2499.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7994 2499.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0543 2498.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8793 2498.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1342 2499.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  6  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 19 12  1  6  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063781

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N5O3/c12-7(3-1-5-15-11(13)14)9(17)16-6-2-4-8(16)10(18)19/h7-8H,1-6,12H2,(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1

> <INCHI_KEY>
LQJAALCCPOTJGB-YUMQZZPRSA-N

> <FORMULA>
C11H21N5O3

> <MOLECULAR_WEIGHT>
271.321

> <EXACT_MASS>
271.164439556

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.160391765455046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.47

> <JCHEM_LOGP>
-3.406769860895888

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.638127933022666

> <JCHEM_PKA_STRONGEST_BASIC>
12.023995730958779

> <JCHEM_POLAR_SURFACE_AREA>
145.53000000000003

> <JCHEM_REFRACTIVITY>
78.9096

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063781

> <GENERIC_NAME>
Arginylproline

$$$$