Mrv1652306101700432D          

 32 35  0  0  0  0            999 V2000
   -2.8878   -0.7838    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4752   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.7838    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.5264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6501   -1.5264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0626   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2376    0.8662    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6502    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.8662    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0626    0.8662    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6501    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8662    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1138   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -2.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    0.0753    0.0000 Gd  0  5  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
  1  2  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
  5  6  1  0  0  0  0
 14 25  2  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  2 26  2  0  0  0  0
 13 14  1  0  0  0  0
 11 27  2  0  0  0  0
 14 15  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 16  1  0  0  0  0
  8 32  1  0  0  0  0
  4 32  1  0  0  0  0
M  CHG  8   1  -1   4   1   8   1   9   1  12  -1  13  -1  16   1  32  -1
M  END
> <DATABASE_ID>
DB06703

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H](O)[C@H](CO)[N+]12CC[N+]3(CC([O-])=O)CC[N+]4(CC([O-])=O)CC[N+](CC([O-])=O)(CC1)[Gd-]234

> <INCHI_IDENTIFIER>
InChI=1S/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-;/m0./s1

> <INCHI_KEY>
ZPDFIIGFYAHNSK-YYLIZZNMSA-K

> <FORMULA>
C18H31GdN4O9

> <MOLECULAR_WEIGHT>
604.72

> <EXACT_MASS>
605.13321

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.38673786287328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7,10-tris(carboxymethyl)-1-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetraaza-13-gadolinatetracyclo[5.5.1.0^{4,13}.0^{10,13}]tridecane-1,4,7,10-tetraium-13-uide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-4.570196765886983

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.5013825825545597

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9854243276330443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.020261160383596

> <JCHEM_POLAR_SURFACE_AREA>
181.07999999999996

> <JCHEM_REFRACTIVITY>
143.46679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7,10-tris(carboxymethyl)-1-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetraaza-13-gadolinatetracyclo[5.5.1.0^{4,13}.0^{10,13}]tridecane-1,4,7,10-tetraium-13-uide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06703

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadobutrol

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

> <PRODUCTS>
Gadavist; Gadobutrol; Gadovist 1.0

> <INTERNATIONAL_BRANDS>
Gadovist

$$$$