Mrv2104 05262305102D
17 16 0 0 0 0 999 V2000
4.8099 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9533 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6677 -1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9533 0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 -1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
11 3 1 0 0 0 0
11 8 1 0 0 0 0
12 4 1 0 0 0 0
12 5 1 0 0 0 0
13 5 2 0 0 0 0
14 6 2 0 0 0 0
15 6 1 0 0 0 0
16 7 1 0 0 0 0
17 7 2 0 0 0 0
M END
> <DATABASE_ID>
NP0335661
> <DATABASE_NAME>
NP-MRD
> <SMILES>
NC(=N)NCCCC(NC(=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C8H14N4O5/c9-8(10)11-3-1-2-4(6(14)15)12-5(13)7(16)17/h4H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H4,9,10,11)
> <INCHI_KEY>
INOVTBRJCBIPOS-UHFFFAOYNA-N
> <FORMULA>
C8H14N4O5
> <MOLECULAR_WEIGHT>
246.223
> <EXACT_MASS>
246.096419567
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
22.913584971435505
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-carbamimidamido-2-(carboxyformamido)pentanoic acid
> <JCHEM_LOGP>
-3.5594246335142508
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.3374628082256144
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.229424158209866
> <JCHEM_PKA_STRONGEST_BASIC>
12.140931094586769
> <JCHEM_POLAR_SURFACE_AREA>
165.59999999999997
> <JCHEM_REFRACTIVITY>
65.1618
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-(carboxyformamido)pentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$