Mrv1909 10152020252D          

 51 50  0  0  0  0            999 V2000
    3.1104    4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    3.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.3664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0829   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -2.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -3.3440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3669   -4.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -4.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -3.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -3.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -2.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -2.1071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2964   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -3.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -2.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -2.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -3.8571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4901   -1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    1.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    2.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    1.1543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9391    0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -0.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -3.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -4.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -2.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    0.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    3.3166    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2007    3.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -2.1071    0.0000 Ga  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 50  2  0  0  0  0
  3  4  1  0  0  0  0
  3 49  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  2  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 30  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
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 30 31  2  0  0  0  0
 30 44  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 41  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  CHG  4  29  -1  40  -1  49  -1  51   3
M  END
> <DATABASE_ID>
DB03436

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ga+3].CC(=O)N([O-])CCC[C@H]1\N=C(O)\C\N=C(O)\[C@H](CO)\N=C(O)\C\N=C(O)\[C@H](CCCN([O-])C(C)=O)\N=C(O)\C(CCCN([O-])C(C)=O)\N=C1/O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N9O13.Ga/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20+,21?,22-;/m0./s1

> <INCHI_KEY>
BEDMDXBTNSVNGS-NIAPTITASA-N

> <FORMULA>
C28H44GaN9O13

> <MOLECULAR_WEIGHT>
784.424

> <EXACT_MASS>
783.231438451

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.977490789440317

> <JCHEM_AVERAGE_POLARIZABILITY>
71.80472716906407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gallium(3+) N-{3-[(1Z,2R,3Z,6Z,8S,9Z,12Z,14S,15Z)-3,6,9,12,15,18-hexahydroxy-14-(hydroxymethyl)-5,8-bis[3-(N-oxidoacetamido)propyl]-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-N-oxidoacetamide

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-2.7683411063333323

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2948201903118117

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.817747680751651

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680503513191409

> <JCHEM_POLAR_SURFACE_AREA>
345.88

> <JCHEM_REFRACTIVITY>
167.8642000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5S,9S,10S,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-{[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(5-methoxy-1,3-benzodiazol-1-yl)oxolan-3-yl hydrogen phosphonato]oxy}propyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22lambda5,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03436

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01562

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gallichrome

$$$$