Mrv1718004121819022D          

 22 18  0  0  0  0            999 V2000
   -3.2520    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    2.1029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8231    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    2.9279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    2.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9665    2.1029    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.3165    2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    1.7410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5540    1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165    1.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    2.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    2.4554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -0.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -2.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450   -2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    2.5154    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -2.5375    1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    2.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
  2 21  1  1  0  0  0
  9 22  1  6  0  0  0
M  CHG  3   6  -1   7  -1  20   2
M  END
> <DATABASE_ID>
DB11197

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe++].NCC(O)=O.[H][C@](N)(CS)C(O)=O.[H][C@](N)(C[S-])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C3H7NO2S.C2H5NO2.Fe/c2*4-2(1-7)3(5)6;3-1-2(4)5;/h2*2,7H,1,4H2,(H,5,6);1,3H2,(H,4,5);/q;;;+2/p-2/t2*2-;;/m00../s1

> <INCHI_KEY>
NIBOCUPOPAKNJE-NVKWYWNSSA-L

> <FORMULA>
C8H17FeN3O6S2

> <MOLECULAR_WEIGHT>
371.2

> <EXACT_MASS>
370.990814

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
10.667836512245623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) (2R)-2-amino-3-sulfanylpropanoic acid 2-aminoacetic acid (2R)-2-amino-3-sulfanidylpropanoate

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.7921332976482773

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
66.15

> <JCHEM_REFRACTIVITY>
39.8029

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) L-cysteinate(2-) L-cysteine glycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11197

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ferrous cysteine glycinate

> <SYNONYMS>
Ferrous cysteine glycinate chelate (1:2:1)

> <PRODUCTS>
DermaNIC; EnBrace HR; EnLyte; Enl; Escavite D; Escavite Lq; PramLyte

$$$$