6049
  -OEChem-08251811483D

 36 35  0     0  0  0  0  0  0999 V2000
    4.3006   -2.5693   -1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    2.2945    2.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -2.6115    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    2.2980   -2.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -0.5503   -1.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    2.4467    0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -0.5906    1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    2.4427   -0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -0.2550    0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.2518   -0.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -0.2596    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -0.2292   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -1.6020   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.2674    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -1.6090    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    0.2645   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -1.4924   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    1.7658    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.5237    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    1.7648   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -1.1120    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    0.6363    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    0.6954   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -1.0501   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -2.1457   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -2.2060    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    0.0588    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -0.1544    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -2.1524    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -2.2069   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    0.0375   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.1463   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -2.4899   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    3.2732    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -2.5478    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    3.2776   -2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4 20  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00974

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KCXVZYZYPLLWCC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O8

> <MOLECULAR_WEIGHT>
292.2426

> <EXACT_MASS>
292.090665498

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.63729533041365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-4.924670289588847

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.898133077693589

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.349928817402512

> <JCHEM_PKA_STRONGEST_BASIC>
7.728016348707842

> <JCHEM_POLAR_SURFACE_AREA>
155.68

> <JCHEM_REFRACTIVITY>
62.345600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edetic acid

> <JCHEM_VEBER_RULE>
0

$$$$