Mrv1652304032019052D          

 34 33  0  0  0  0            999 V2000
   -7.4783   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -3.3649    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
   -7.7483    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -4.7681    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
   -6.3981   -1.4940    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
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -1.6499    0.0000 C   0  0  0  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
   -8.8285    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778   -6.1713    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
   -6.9382   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6386    1.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2884    1.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -6.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -6.7950    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
   -8.5584    0.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -5.3918    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
   -5.3179   -2.4295    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
   -5.0479   -1.0263    0.0000 O   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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 26  7  1  0  0  0  0
 26 16  1  0  0  0  0
 27  8  1  0  0  0  0
 27 17  1  0  0  0  0
 28  9  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  4  0  0  0
 29 13  2  0  0  0  0
 30 12  1  4  0  0  0
 30 14  2  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  2  0  0  0  0
 34 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062550

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CCCNC(N)=N)C(O)=NC(CCCNC(N)=N)C(O)=NC(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H38N12O4/c19-10(4-1-7-26-16(20)21)13(31)29-11(5-2-8-27-17(22)23)14(32)30-12(15(33)34)6-3-9-28-18(24)25/h10-12H,1-9,19H2,(H,29,31)(H,30,32)(H,33,34)(H4,20,21,26)(H4,22,23,27)(H4,24,25,28)

> <INCHI_KEY>
XPSGESXVBSQZPL-UHFFFAOYSA-N

> <FORMULA>
C18H38N12O4

> <MOLECULAR_WEIGHT>
486.582

> <EXACT_MASS>
486.313897752

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.64661371231843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.47

> <JCHEM_LOGP>
-7.717364322655934

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
3.748288634287194

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.174460672640647

> <JCHEM_PKA_STRONGEST_BASIC>
12.509343603365684

> <JCHEM_POLAR_SURFACE_AREA>
314.2000000000001

> <JCHEM_REFRACTIVITY>
156.4129000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062550

> <GENERIC_NAME>
Arg-Arg-Arg

$$$$