60714
  Mrv0541 02231214482D          

 29 28  0  0  1  0            999 V2000
    1.6500    2.7688    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    7.6004    2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.6610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7833   -3.1904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2815    1.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -2.7702    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    1.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -1.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858    2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2811   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8 29  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
M  CHG  4   1   3   3  -1   4  -1   7  -1
M  END
> <DATABASE_ID>
DB00597

> <DATABASE_NAME>
drugbank

> <SMILES>
[Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3

> <INCHI_KEY>
DPNNNPAKRZOSMO-UHFFFAOYSA-K

> <FORMULA>
C17H29GdN4O7

> <MOLECULAR_WEIGHT>
558.68

> <EXACT_MASS>
559.127724835

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7642970750550433

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38033851990236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) 2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-6.840046089042659

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8422339677482698

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4609583707431577

> <JCHEM_PKA_STRONGEST_BASIC>
8.304707529646096

> <JCHEM_POLAR_SURFACE_AREA>
153.58

> <JCHEM_REFRACTIVITY>
133.55259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00597

> <SECONDARY_ACCESSION_NUMBERS>
APRD00992

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gadoteridol

> <SYNONYMS>
gadolinium 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate; gadolinium-HP-DO3A; Gadoteridol; Gadoteridolum; GD-HP-DO 3A; Gd-HPDO3A

> <PRODUCTS>
ProHance

$$$$