Mrv1652309032023592D          

 19 18  0  0  0  0            999 V2000
10001.123310002.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.408510002.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.693910002.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.979210002.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.264610002.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.979210003.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.837910002.9560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.552410002.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.266810002.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.984310002.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.697710002.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.413110002.5437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.128510002.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.841910002.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.128510003.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.413110001.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.123310001.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.408510001.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.837910001.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00019

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

> <INCHI_KEY>
ZDGJAHTZVHVLOT-YUMQZZPRSA-N

> <FORMULA>
C11H20N2O6

> <MOLECULAR_WEIGHT>
276.2863

> <EXACT_MASS>
276.132136382

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.138708375547512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-5.407435330625966

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.375174811126724

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4444535649435268

> <JCHEM_PKA_STRONGEST_BASIC>
10.892138404544818

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
63.95300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saccharopine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00019

> <GENERIC_NAME>
Saccharopine

> <SYNONYMS>
(S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid; Epsilon-N-(L-Glutar-2-yl)-L-lysine; L-N-(5-amino-5-carboxypentyl)-Glutamic acid; L-Saccharopin; L-Saccharopine; N-(5-amino-5-carboxypentyl)-glutamic acid; N-(5-amino-5-carboxypentyl)-L-glutamic acid; N-[(5S)-5-amino-5-carboxypentyl]-L-Glutamic acid; N-[(S)-5-amino-5-Carboxypentyl]-L-glutamate; N-[(S)-5-amino-5-Carboxypentyl]-L-glutamic acid; N(6)-(L-1,3-dicarboxypropyl)-L-lysine; N6-(L-1,3-Dicarboxypropyl)-L-lysine; Saccharopin

$$$$