138068-37-8.mol
  Mrv0541 05081314332D          

 32 31  0  0  0  0            999 V2000
    0.2224   -0.6376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1199   -1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -0.7535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1553   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    0.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -2.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    1.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -0.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    1.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -1.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -0.5082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3603    2.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.0043    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    2.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553    0.9019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5728    0.2494    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  CHG  4  25  -1  27  -1  31  -1  32   3
M  END
> <DATABASE_ID>
DB06703

> <DATABASE_NAME>
drugbank

> <SMILES>
[Gd+3].OC[C@@H](O)[C@@H](CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/s2

> <INCHI_KEY>
InChIKey=ZPDFIIGFYAHNSK-ZCTZICQLNA-K

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
44.148419388439905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
605.133204143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H31GdN4O9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-9.238705749817482

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
604.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.102789031283241

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5443879249532735

> <JCHEM_PKA_STRONGEST_BASIC>
9.947500164308053

> <JCHEM_POLAR_SURFACE_AREA>
194.04

> <JCHEM_REFRACTIVITY>
141.05879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) ion 2-[4,7-bis(carboxylatomethyl)-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetraazacyclododecan-1-yl]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06703

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadobutrol

> <SYNONYMS>
gadolinium(III) 2,2',2''-(10-((2R,3S )-1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate

> <BRANDS>
Gadavist; Gadovist

$$$$