Mrv1652304032019042D          

 18 17  0  0  1  0            999 V2000
   -1.2672   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9677   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -3.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -0.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  1  0  0  0
 14  7  2  0  0  0  0
  7 15  1  4  0  0  0
 16  8  2  0  0  0  0
 17  8  1  0  0  0  0
  6 18  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0062533

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1

> <INCHI_KEY>
DLRGFJGVZXSSTP-LURJTMIESA-N

> <FORMULA>
C9H19N5O3

> <MOLECULAR_WEIGHT>
245.2789

> <EXACT_MASS>
245.148789499

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.118286975445336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3-amino-1-hydroxypropylidene)amino]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.76

> <JCHEM_LOGP>
-5.446002882864801

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.534777054751538

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.707575561696398

> <JCHEM_PKA_STRONGEST_BASIC>
12.149960651311334

> <JCHEM_POLAR_SURFACE_AREA>
157.81

> <JCHEM_REFRACTIVITY>
71.94769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3-amino-1-hydroxypropylidene)amino]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062533

> <GENERIC_NAME>
beta-Alanyl-L-arginine

$$$$