Mrv1718009051818152D          

 27 26  0  0  0  0            999 V2000
    1.7861    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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
 20 22  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14007

> <DATABASE_NAME>
drugbank

> <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>
36.41417856275692

> <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>
-6.273562251913112

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3345681026566742

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.948378830553792

> <JCHEM_PKA_STRONGEST_BASIC>
8.820682146675207

> <JCHEM_POLAR_SURFACE_AREA>
196.21999999999997

> <JCHEM_REFRACTIVITY>
86.44929999999998

> <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

> <DRUGBANK_ID>
DB14007

> <SECONDARY_ACCESSION_NUMBERS>
DB11322; DBSALT001589

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentetic acid

> <SYNONYMS>
Diethylene triamine pentaacetic acid; Diethylenetriamine pentaacetic acid; Diethylenetriaminepentaacetate; Diethylenetriaminepentaacetic acid; DTP-A; DTPA; Pentetate; Pentetic acid

> <PRODUCTS>
Draximage Dtpa; Kit for the Preparation of Technetium Tc 99m Pentetate Injection; Pentetate Calcium Trisodium; Pentetate Zinc Trisodium; Pentetate calcium trisodium; Pentetate zinc trisodium; Pentetic Acid

> <SALTS>
Pentetate calcium trisodium; Pentetate zinc trisodium

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