Mrv1652309272007312D          

 12 11  0  0  1  0            999 V2000
    2.0245    0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.2750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3100   -1.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    0.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4289

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1

> <INCHI_KEY>
ODKSFYDXXFIFQN-BYPYZUCNSA-N

> <FORMULA>
C6H14N4O2

> <MOLECULAR_WEIGHT>
174.201

> <EXACT_MASS>
174.111675712

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.798401776145056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.49

> <JCHEM_LOGP>
-3.1559373774200568

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4118378885304885

> <JCHEM_PKA_STRONGEST_BASIC>
12.41100429474531

> <JCHEM_POLAR_SURFACE_AREA>
125.21999999999998

> <JCHEM_REFRACTIVITY>
53.9231

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4289

> <NAME>
L-Arginine

> <CAS>
74-79-3

> <SYNONYMS>
(2S)-2-amino-5-(Carbamimidamido)pentanoic acid; (2S)-2-amino-5-Guanidinopentanoic acid; (S)-2-amino-5-guanidinopentanoic acid; (S)-2-Amino-5-guanidinovaleric acid; (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoate; (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoic acid; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid; 2-Amino-5-guanidinovalerate; 2-Amino-5-guanidinovaleric acid; 5-[(Aminoiminomethyl)amino]-L-Norvaline; Arg; Arginine; L-(+)-Arginine; L-a-Amino-D-guanidinovalerate; L-a-Amino-D-guanidinovaleric acid; L-alpha-Amino-delta-guanidinovalerate; L-alpha-Amino-delta-guanidinovaleric acid; L-Arg; L-Arginin; N5-(aminoiminomethyl)-L-Ornithine; R; R-Gene 10

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Conditionally Essential Amino Acid

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