Mrv1652304062013232D          

 20 19  0  0  0  0            999 V2000
 2503.2070 2501.1030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.2070 2501.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9201 2502.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.6350 2501.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9201 2503.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.2070 2503.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4921 2503.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7772 2503.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0622 2503.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3492 2503.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3492 2504.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6341 2503.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2504.6350 2503.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4921 2500.6913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.7772 2501.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0602 2500.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4921 2499.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9221 2500.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.6371 2501.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9221 2499.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  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  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  1  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063776

> <DATABASE_NAME>
bmdb

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H25N5O3/c1-3-7(2)9(11(19)20)17-10(18)8(13)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
QYLJIYOGHRGUIH-CIUDSAMLSA-N

> <FORMULA>
C12H25N5O3

> <MOLECULAR_WEIGHT>
287.364

> <EXACT_MASS>
287.195739685

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.005912186761595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-3.09

> <JCHEM_LOGP>
-2.3475939465075393

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.780571137706396

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8274211953274886

> <JCHEM_PKA_STRONGEST_BASIC>
12.008684693248492

> <JCHEM_POLAR_SURFACE_AREA>
154.32

> <JCHEM_REFRACTIVITY>
84.81709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063776

> <GENERIC_NAME>
Arginylisoleucine

$$$$