Mrv0541 08141218172D 59 61 0 0 0 0 999 V2000 -1.8844 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1376 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -0.5153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1169 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 0.3051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4921 0.4767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1169 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2771 0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -0.2378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4037 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8583 1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 -0.9278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7721 2.4149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9445 -0.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 0.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 -0.9278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -0.9278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1909 1.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4037 0.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6120 1.2589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 -0.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 1.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 1.5472 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.4519 0.1029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.2134 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -0.2134 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3860 -1.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -1.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 -0.9278 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 -0.9278 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 0.7222 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 1.5472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4753 0.0000 0.0000 Mo 0 2 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -3.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 0.1435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 -0.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 1.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7452 -0.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 0.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 1.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 0.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -1.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0902 0.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 5 2 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 12 11 2 0 0 0 0 13 7 2 0 0 0 0 14 8 1 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 17 6 1 0 0 0 0 18 10 1 0 0 0 0 21 19 2 0 0 0 0 22 20 2 0 0 0 0 23 3 2 0 0 0 0 23 8 1 0 0 0 0 24 6 1 0 0 0 0 24 7 1 0 0 0 0 25 13 1 0 0 0 0 25 17 1 0 0 0 0 26 13 1 0 0 0 0 26 19 1 0 0 0 0 27 14 1 0 0 0 0 27 20 1 0 0 0 0 28 15 2 0 0 0 0 28 19 1 0 0 0 0 29 16 2 0 0 0 0 29 20 1 0 0 0 0 30 3 1 0 0 0 0 30 14 1 0 0 0 0 18 30 1 1 0 0 0 9 31 1 6 0 0 0 10 32 1 6 0 0 0 33 15 1 0 0 0 0 34 16 1 0 0 0 0 39 1 1 0 0 0 0 40 2 1 0 0 0 0 41 5 1 0 0 0 0 41 17 1 0 0 0 0 42 4 1 0 0 0 0 42 18 1 0 0 0 0 44 35 1 0 0 0 0 44 36 2 0 0 0 0 44 39 1 0 0 0 0 44 43 1 0 0 0 0 45 37 1 0 0 0 0 45 38 2 0 0 0 0 45 40 1 0 0 0 0 45 43 1 0 0 0 0 46 11 1 0 0 0 0 47 12 1 0 0 0 0 4 51 1 6 0 0 0 52 5 1 0 0 0 0 53 6 1 0 0 0 0 54 8 1 0 0 0 0 9 55 1 1 0 0 0 10 56 1 1 0 0 0 57 14 1 0 0 0 0 58 17 1 0 0 0 0 18 59 1 6 0 0 0 M CHG 5 33 -1 34 -1 35 -1 37 -1 48 2 M END > <DATABASE_ID> M2MDB001713 > <DATABASE_NAME> M2MDB > <SMILES> O.O.[Mo++].[H][C@]1(COP([O-])(=O)OP([O-])(=O)OCC2([H])OC3([H])NC4=C(NC3([H])C(S)=C2S)C([O-])=NC(=N)N4)O[C@@]([H])(N2C=NC3([H])C([O-])=NC(=N)NC23[H])[C@]([H])(O)[C@]1([H])O > <INCHI_IDENTIFIER> InChI=1S/C20H28N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,8-10,14,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;2*1H2/q;+2;;/p-4 > <INCHI_KEY> PNPXRABSZIPVFU-UHFFFAOYSA-J > <FORMULA> C20H28MoN10O15P2S2 > <MOLECULAR_WEIGHT> 870.51 > <EXACT_MASS> 871.970632526 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_AVERAGE_POLARIZABILITY> 62.59462070631882 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> -2 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> molybdenum(2+) ion 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[({[({2-imino-4-oxido-6,7-disulfanyl-1H,2H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxy]phosphinato}oxy)methyl]oxolan-2-yl]-2-imino-3,4,5,9-tetrahydro-2H-purin-6-olate dihydrate > <JCHEM_LOGP> -4.871870972371974 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 1.972553664443045 > <JCHEM_PKA_STRONGEST_ACIDIC> -4.266017625588323 > <JCHEM_PKA_STRONGEST_BASIC> 15.301031642698163 > <JCHEM_POLAR_SURFACE_AREA> 349.1300000000001 > <JCHEM_REFRACTIVITY> 209.13500000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> molybdenum(2+) ion 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[({2-imino-4-oxido-6,7-disulfanyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxyphosphinato]oxy}methyl)oxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-olate dihydrate > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB21310 > <GENERIC_NAME> Bis-molybdopterin guanine dinucleotide $$$$