Mrv1652305301723492D          

 50 58  0  0  0  0            999 V2000
   -3.2304   -3.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -1.8315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304   -0.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -1.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    0.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    2.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -3.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    3.1185    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    3.9435    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3409    3.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    0.8984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    0.2310    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.4364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -0.4364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.8984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -3.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -1.8315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -0.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -1.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    0.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245   -3.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    3.1185    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    3.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    3.1185    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4521    2.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    3.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    3.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    3.1185    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16  6  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 12 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 32 27  1  0  0  0  0
 31 32  1  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
 28 29  2  0  0  0  0
 27 28  1  0  0  0  0
 36 31  1  0  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 30 33  1  0  0  0  0
 40 35  1  0  0  0  0
 39 40  2  0  0  0  0
 38 39  1  0  0  0  0
 37 38  1  0  0  0  0
 34 37  1  0  0  0  0
 41 47  1  0  0  0  0
 38 41  1  0  0  0  0
 28 42  1  0  0  0  0
 32 43  2  0  0  0  0
 44 47  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 40 25  1  0  0  0  0
 26 39  1  0  0  0  0
 48 17  1  0  0  0  0
 49 44  2  0  0  0  0
 48 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  CHG  2  18  -1  46  -1
M  END
> <DATABASE_ID>
DB01794

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(NC3C(N2)OC2COP([O-])(=O)O[Mg]OP([O-])(=O)OCC4OC5NC6=C(NC5C5=C4S[W]4(SC2=C3S4)S5)C(=O)NC(N)=N6)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;+4/p-8

> <INCHI_KEY>
TXTOFHXWJBZWPO-UHFFFAOYSA-F

> <FORMULA>
C20H20MgN10O12P2S4W

> <MOLECULAR_WEIGHT>
990.77

> <EXACT_MASS>
989.899095

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
71.11631470055018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,32-diamino-8,19,23,34-tetraoxo-15,18,20,22,24,27-hexaoxa-2,40,41,42-tetrathia-6,9,11,13,29,31,33,36-octaaza-19lambda5,23lambda5-diphospha-1-tungsta-21-magnesanonacyclo[36.2.1.1^{1,4}.0^{3,16}.0^{5,14}.0^{7,12}.0^{26,39}.0^{28,37}.0^{30,35}]dotetraconta-3,7(12),10,30(35),31,38-hexaene-19,23-bis(olate)

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-1.033599999999999

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.553486012219154

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9412461477618455

> <JCHEM_PKA_STRONGEST_BASIC>
1.24717134045811

> <JCHEM_POLAR_SURFACE_AREA>
318.72

> <JCHEM_REFRACTIVITY>
189.6644

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,32-diamino-8,19,23,34-tetraoxo-15,18,20,22,24,27-hexaoxa-2,40,41,42-tetrathia-6,9,11,13,29,31,33,36-octaaza-19lambda5,23lambda5-diphospha-1-tungsta-21-magnesanonacyclo[36.2.1.1^{1,4}.0^{3,16}.0^{5,14}.0^{7,12}.0^{26,39}.0^{28,37}.0^{30,35}]dotetraconta-3,7(12),10,30(35),31,38-hexaene-19,23-bis(olate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01794

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02688

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
bis(molybdopterin)tungsten cofactor

> <SYNONYMS>
Tungstopterin; W-molybdopterin cofactor

$$$$