Structure #1 Mrv0541 02241207092D 47 51 0 0 0 0 999 V2000 -10.4658 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5498 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8061 -8.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5841 -11.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7122 -1.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4635 -3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1387 -8.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2934 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 -11.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 -8.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 -9.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0447 -2.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1310 -2.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0470 -0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 -10.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2071 0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -11.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 -9.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6282 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -10.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2957 1.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 -10.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1333 -1.4739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 -11.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6259 -0.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7145 -0.1685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -10.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8746 0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -11.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 -10.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7098 -3.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 -7.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 -9.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4534 0.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -12.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7890 -5.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1481 -5.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8723 -7.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9024 -6.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8823 -4.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7199 -7.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1387 -9.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0548 -6.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9685 -5.5395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.3873 -6.8449 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.2910 -1.7727 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.8846 -3.2643 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 40 1 0 0 0 0 3 7 1 0 0 0 0 3 41 1 0 0 0 0 4 24 2 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 42 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 46 2 0 0 0 0 13 47 2 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 30 1 0 0 0 0 16 28 2 0 0 0 0 16 34 1 0 0 0 0 17 29 2 0 0 0 0 17 35 1 0 0 0 0 18 30 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 27 1 0 0 0 0 20 29 1 0 0 0 0 36 44 1 0 0 0 0 37 44 2 0 0 0 0 38 45 1 0 0 0 0 39 45 2 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 M END > <DATABASE_ID> M2MDB001121 > <DATABASE_NAME> M2MDB > <SMILES> OC(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C1NC(=N)N=C2O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)N2 > <INCHI_IDENTIFIER> InChI=1S/C20H24N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4,6-7,10-11,18,25,31-33H,2-3H2,(H,36,37)(H,38,39)(H3,22,27,29,35)(H4,21,23,26,28,34) > <INCHI_KEY> MNEQOJMCKOBWNR-UHFFFAOYSA-N > <FORMULA> C20H24N10O13P2S2 > <MOLECULAR_WEIGHT> 738.541 > <EXACT_MASS> 738.044095308 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_AVERAGE_POLARIZABILITY> 64.66263464935089 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [({[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][2-hydroxy-4-(4-hydroxy-2-imino-1,2,5,8-tetrahydropteridin-6-yl)-3,4-disulfanylidenebutoxy]phosphinic acid > <ALOGPS_LOGP> -0.46 > <JCHEM_LOGP> -2.9565893760526354 > <ALOGPS_LOGS> -3.48 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.05999640858071 > <JCHEM_PKA_STRONGEST_ACIDIC> -4.481970106942929 > <JCHEM_PKA_STRONGEST_BASIC> 15.000000487135813 > <JCHEM_POLAR_SURFACE_AREA> 351.03000000000003 > <JCHEM_REFRACTIVITY> 195.57470000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.46e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> {[3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2-hydroxy-4-(4-hydroxy-2-imino-5,8-dihydro-1H-pteridin-6-yl)-3,4-disulfanylidenebutoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB20281 > <GENERIC_NAME> Molybdopterin guanine dinucleotide $$$$