Mrv1652306131721592D          

 26 25  0  0  1  0            999 V2000
    3.3570   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    0.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    2.1907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1461    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    2.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    3.4282    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5750    2.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    1.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    2.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7185    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    1.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    2.6032    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0040    3.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    4.2532    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.5763    3.0157    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  1  0  0  0
M  CHG  4  14  -1  23  -1  25   1  26   1
M  END
> <DATABASE_ID>
DBSALT002546

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5.2Na/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;;/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24);;/q;2*+1/p-2/t11-,13-;;/m0../s1

> <INCHI_KEY>
GDLPAGOVHZLZEK-JBUFHSOLSA-L

> <FORMULA>
C16H17N3Na2O5

> <MOLECULAR_WEIGHT>
377.308

> <EXACT_MASS>
377.09635922

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.74245756958321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-2.242004030774041

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.181248937274901

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4432174759675123

> <JCHEM_PKA_STRONGEST_BASIC>
8.449804385823395

> <JCHEM_POLAR_SURFACE_AREA>
151.17000000000002

> <JCHEM_REFRACTIVITY>
105.96479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002546

> <NAME>
Oglufanide disodium

> <DRUG_DRUGBANK_ID>
DB05779

> <DRUG_NAME>
Oglufanide

> <CAS_NUMBER>
237068-57-4

> <UNII>
Q60AU1LLNU

$$$$