Mrv1533004241521122D          

 27 26  0  0  0  0            999 V2000
    7.0934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 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
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013600

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

> <INCHI_KEY>
QPCDCPDFJACHGM-UHFFFAOYSA-N

> <FORMULA>
C14H23N3O10

> <MOLECULAR_WEIGHT>
393.349

> <EXACT_MASS>
393.138343953

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.995875446443534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-6.370276478884105

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.393388490534503

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.0937080162267181

> <JCHEM_PKA_STRONGEST_BASIC>
9.587805862947137

> <JCHEM_POLAR_SURFACE_AREA>
196.21999999999997

> <JCHEM_REFRACTIVITY>
86.4493

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DTPA

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diethylenetriaminepentaacetic acid

> <CAS>
67-43-6

> <SYNONYMS>
2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetic acid; N-carboxymethyliminobis(ethylenenitrilo)tetra(acetic acid); Pentetic acid

> <TYPES>
Human Neurotoxin

$$$$