Mrv1652306071802222D          

 30 36  0  0  0  0            999 V2000
   -1.0411   -0.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -0.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.7739    0.0000 Gd  0  5  0  0  0  0  0  0  0  0  0  0
    1.3073   -0.1724    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -1.4603    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1397   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -0.0410    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4702   -0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -1.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   -1.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -0.4282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.2161    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -2.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -1.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -0.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.0328    0.0000 C   0  0  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 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
  4 27  1  0  0  0  0
  8 28  1  0  0  0  0
  2 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  6   4  -1   5   1   8   1  11   1  18   1  21   1
M  END
> <DATABASE_ID>
CHEM019883

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1O[Gd-]234567[O+]=C(C[N+]2(CC[N+]3(CC(O4)=O)CC[N+]5(CC(=[O+]6)NC)CC(=O)O7)C1)NC

> <INCHI_IDENTIFIER>
InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+7/p-3

> <INCHI_KEY>
KMRGYWHCSOXZMG-UHFFFAOYSA-K

> <FORMULA>
C16H26GdN5O8

> <MOLECULAR_WEIGHT>
573.66

> <EXACT_MASS>
574.10005

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.750512236958855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,13-bis(methylamino)-16,19,22-trioxo-2lambda4,14lambda4,15,20,23-pentaoxa-5lambda5,8lambda5,11lambda5-triaza-1-gadolinaheptacyclo[6.6.3.3^{1,5}.3^{1,11}.0^{1,5}.0^{1,8}.0^{1,11}]tricosa-2,13-diene-2,5,8,11,14-pentakis(ylium)-1-uide

> <JCHEM_LOGP>
-5.144022574415237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
11.224498353926084

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.626017771935661

> <JCHEM_PKA_STRONGEST_BASIC>
-4.966769730387722

> <JCHEM_POLAR_SURFACE_AREA>
171.23999999999998

> <JCHEM_REFRACTIVITY>
122.2543

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,13-bis(methylamino)-16,19,22-trioxo-2lambda4,14lambda4,15,20,23-pentaoxa-5lambda5,8lambda5,11lambda5-triaza-1-gadolinaheptacyclo[6.6.3.3^{1,5}.3^{1,11}.0^{1,5}.0^{1,8}.0^{1,11}]tricosa-2,13-diene-2,5,8,11,14-pentakis(ylium)-1-uide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gadodiamide hydrate

> <CAS>
122795-43-1

> <SYNONYMS>
Gadodiamide

$$$$