Mrv0541 02241222272D          

 20 19  0  0  1  0            999 V2000
    7.0206   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025   -1.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206   -0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4464   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025   -0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -1.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -0.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1644   -1.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4464   -0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -1.9463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2966   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -2.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -1.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00593

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1

> <INCHI_KEY>
KDZOASGQNOPSCU-ZBHICJROSA-N

> <FORMULA>
C10H18N4O6

> <MOLECULAR_WEIGHT>
290.2731

> <EXACT_MASS>
290.122634328

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
27.520676810856518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[(4S)-4-amino-4-carboxybutyl]carbamimidamido}butanedioic acid

> <ALOGPS_LOGP>
-3.25

> <JCHEM_LOGP>
-5.797998694414509

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.234818865861278

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1364394242772287

> <JCHEM_PKA_STRONGEST_BASIC>
12.386778740975123

> <JCHEM_POLAR_SURFACE_AREA>
185.83

> <JCHEM_REFRACTIVITY>
75.3116

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arginosuccinate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00593

> <GENERIC_NAME>
(N(omega)-L-arginino)succinic acid

> <SYNONYMS>
2-(N(omega)-L-arginine)succinate; 2-(N(omega)-L-arginine)succinic acid; 2-(N(omega)-L-arginino)succinate; 2-(N(omega)-L-arginino)succinic acid; 2-(Nomega-L-Arginino)succinate; 2-(Nw-L-arginino)butanedioate; 2-(Nw-L-arginino)butanedioic acid; Argininosuccinate; Argininosuccinic acid; Arginosuccinate; Arginosuccinic acid; ASA; l-argininosuccinate; l-argininosuccinic acid; L-Arginosuccinate; l-arginosuccinic acid; N-(((4-amino-4-carboxybutyl)amino)iminomethyl)-L-Aspartate; N-(L-arginino) succinate; N-(L-arginino) succinic acid; n-(l-arginino)succinate; N-(L-Arginino)succinic acid; N-[(4-amino-4-carboxybutyl)amidino]-L-Aspartate; N-[(4-amino-4-carboxybutyl)amidino]-L-Aspartic acid; N-[[(4-amino-4-carboxybutyl)amino]iminomethyl]-L-Aspartate; N(omega)-(L-arginino)succinate; N(omega)-(L-arginino)succinic acid

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