Mrv1652305271900142D          

 12 11  0  0  1  0            999 V2000
   17.8448   -7.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2726   -7.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4160   -8.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9870   -8.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1303   -6.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4160   -7.7274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9870   -7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1303   -7.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7015   -7.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1303   -8.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1303   -9.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8448   -8.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  1  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4174

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1

> <INCHI_KEY>
VVHOUVWJCQOYGG-REOHCLBHSA-N

> <FORMULA>
C5H9N3O4

> <MOLECULAR_WEIGHT>
175.1427

> <EXACT_MASS>
175.059305791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.134534487236891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-carbamimidamidobutanedioic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.274604686023357

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.946751033807223

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.981814631239839

> <JCHEM_PKA_STRONGEST_BASIC>
12.226333162290631

> <JCHEM_POLAR_SURFACE_AREA>
136.5

> <JCHEM_REFRACTIVITY>
47.247299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-amidino-L-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4174

> <NAME>
Guanidinosuccinic acid

> <CAS>
6133-30-8

> <SYNONYMS>
Guanidinosuccinate; L-N-Amidinoaspartic acid; N-(Aminoiminomethyl)-L-aspartic acid; N-Amidino-L-aspartate; N-Amidino-L-aspartic acid; N-Carbamimidoyl-L-aspartic acid

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

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