Mrv1909 11232015112D          

 21 19  0  0  0  0            999 V2000
    1.3152    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.2075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8914   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    0.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4592   -0.2075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -1.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -0.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    1.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033    1.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4 17  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9 15  1  0  0  0  0
  3 10  1  6  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
  8 13  1  6  0  0  0
 14  4  1  0  0  0  0
 15  3  1  0  0  0  0
 16 18  1  0  0  0  0
 17  9  1  0  0  0  0
 18 20  1  0  0  0  0
 19  8  1  0  0  0  0
 20 21  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003064

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCC[C@H](N)C(O)=O.N[C@@H](CSCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2.C5H9NO4S/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-11-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t5-;3-/m00/s1

> <INCHI_KEY>
SAGXGPWVLUSDSQ-RVZXSAGBSA-N

> <FORMULA>
C11H23N3O6S

> <MOLECULAR_WEIGHT>
325.38

> <EXACT_MASS>
325.130756647

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9855697189836482

> <JCHEM_AVERAGE_POLARIZABILITY>
16.71524278897799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid; (2S)-2,6-diaminohexanoic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-3.2974090328132886

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.052647186055013

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8428031112426742

> <JCHEM_PKA_STRONGEST_BASIC>
9.14390391869584

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
39.10679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbocysteine lysine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003064

> <NAME>
Carbocisteine lysine

> <DRUG_DRUGBANK_ID>
DB04339

> <DRUG_NAME>
Carbocisteine

> <CAS_NUMBER>
49673-81-6

> <UNII>
1D1Y95PXXA

$$$$