Mrv1909 02282022112D          

 19 18  0  0  0  0            999 V2000
    3.2141   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    0.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.8358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4996   -1.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3551    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    0.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  1  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04207

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
1.9428351182749173

> <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_NEUTRAL_CHARGE>
-1

> <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>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04207

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02906

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Saccharopine

> <SYNONYMS>
epsilon-N-(L-Glutar-2-yl)-L-lysine; N-[(S)-5-Amino-5-carboxypentyl]-L-glutamic acid; N6-(L-1,3-Dicarboxypropyl)-L-lysine; Saccharopine

$$$$