Mrv1909 11022218552D          

 58 58  0  0  0  0            999 V2000
    0.8081    4.2862    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
   -6.4126   -1.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -1.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -0.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    0.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    3.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    2.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    3.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    3.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    4.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    5.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    4.0573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3716    4.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    2.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -2.4801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -3.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -4.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -5.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    1.2953    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2822   -0.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086   -0.7793    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 22 41  2  0  0  0  0
 18 41  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 42 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 12 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  CHG  4   1   3  39  -1  54  -1  57  -1
M  END
> <DATABASE_ID>
DB17084

> <DATABASE_NAME>
drugbank

> <SMILES>
[Gd+3].OCC(O)CNC(=O)CCC(N1CCN(CC2=CC=CC(CN(CC1)C(CCC(=O)NCC(O)CO)C([O-])=O)=N2)C(CCC(=O)NCC(O)CO)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H57N7O15.Gd/c43-19-24(46)14-36-30(49)7-4-27(33(52)53)40-10-12-41(28(34(54)55)5-8-31(50)37-15-25(47)20-44)17-22-2-1-3-23(39-22)18-42(13-11-40)29(35(56)57)6-9-32(51)38-16-26(48)21-45;/h1-3,24-29,43-48H,4-21H2,(H,36,49)(H,37,50)(H,38,51)(H,52,53)(H,54,55)(H,56,57);/q;+3/p-3

> <INCHI_KEY>
GNRQMLROZPOLDG-UHFFFAOYSA-K

> <FORMULA>
C35H54GdN7O15

> <MOLECULAR_WEIGHT>
970.1

> <EXACT_MASS>
970.2919

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.632629953332003

> <JCHEM_AVERAGE_POLARIZABILITY>
79.93625768097795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) 2-[6,9-bis({1-carboxylato-3-[(2,3-dihydroxypropyl)carbamoyl]propyl})-3,6,9,15-tetraazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-4-[(2,3-dihydroxypropyl)carbamoyl]butanoate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-10.53789465029601

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.0966434505283675

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.548296920066081

> <JCHEM_PKA_STRONGEST_BASIC>
7.511120822162085

> <JCHEM_POLAR_SURFACE_AREA>
351.67999999999995

> <JCHEM_REFRACTIVITY>
229.53130000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) 2-[6,9-bis({1-carboxylato-3-[(2,3-dihydroxypropyl)carbamoyl]propyl})-3,6,9,15-tetraazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-4-[(2,3-dihydroxypropyl)carbamoyl]butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17084

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadopiclenol

> <SYNONYMS>
(.alpha.3,.alpha.6,.alpha.9-tris(3-((2,3-dihydroxypropyl)amino)-3-oxopropyl)-3,6,9,15-tetraazabicyclo(9.3.1)pentadeca-1(15),11,13-triene-3,6,9-triacetato(3-)-.kappa.n3,.kappa.n6,.kappa.n9,.kappa.n15,.kappa.o3,.kappa.o6,.kappa.o9)gadolinium; 2-[3,9-bis[1-carboxylato-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoate;gadolinium(3+)

> <PRODUCTS>
Elucirem; Vueway

> <INTERNATIONAL_BRANDS>
Elucirem

$$$$