49792073 Mrv0541 07101213572D 67 71 0 0 1 0 999 V2000 6.6218 -4.9084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0917 -5.7420 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 5.2024 -0.7380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 -1.9783 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 1.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 1.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 3.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0822 -3.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 0.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -2.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 4.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 -0.7348 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0274 -0.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9766 -5.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -1.2654 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4968 -2.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 3.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5341 -4.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5341 -3.2385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9861 -3.2099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 4.6893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -4.4931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 5.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4465 -3.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 1.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9133 2.5951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4959 1.3272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0883 2.5983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4927 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8197 -4.4760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8197 -3.6510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3347 -3.6338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0822 -4.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 -4.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2486 -3.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2486 -4.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 3.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6218 -3.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9861 -4.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 3.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 4.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 2.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 2.5132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 1.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 2.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 0.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 0.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 -5.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 -2.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3376 -3.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5341 -5.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5341 -2.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 1.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9092 3.2053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -3.1277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 -3.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 2.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 -2.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 3.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 -4.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 5.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 5.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8905 -3.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4445 -2.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 63 1 0 0 0 0 2 34 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 17 2 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 26 6 1 6 0 0 0 6 56 1 0 0 0 0 27 7 1 6 0 0 0 7 57 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 30 1 0 0 0 0 10 39 1 0 0 0 0 12 40 2 0 0 0 0 15 41 2 0 0 0 0 29 18 1 1 0 0 0 18 38 1 0 0 0 0 18 40 1 0 0 0 0 19 31 1 0 0 0 0 19 37 1 0 0 0 0 19 54 1 0 0 0 0 20 32 1 0 0 0 0 20 36 1 0 0 0 0 20 55 1 0 0 0 0 21 36 1 0 0 0 0 21 44 1 0 0 0 0 21 61 1 0 0 0 0 22 40 1 0 0 0 0 22 43 2 0 0 0 0 23 41 1 0 0 0 0 23 44 2 0 0 0 0 24 43 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 44 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 1 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 51 1 6 0 0 0 32 52 1 6 0 0 0 33 35 1 0 0 0 0 33 39 1 1 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 36 37 2 0 0 0 0 37 41 1 0 0 0 0 38 42 2 0 0 0 0 38 60 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 42 43 1 0 0 0 0 42 62 1 0 0 0 0 M CHG 3 2 -1 13 -1 16 -1 M END > <DATABASE_ID> M2MDB001744 > <DATABASE_NAME> M2MDB > <SMILES> [H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]2([H])O[C@@]3([H])N([H])C4=C(N([H])[C@@]3([H])C([S-])=C2S[H])C(=O)N=C(N([H])[H])N4[H])[C@@]1([H])O[H])N1C([H])=C([H])C(=NC1=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/p-3/t5-,6-,8+,10-,11-,16-,17-/m1/s1 > <INCHI_KEY> WKSPNQYEWZEMMI-FEFZDOOUSA-K > <FORMULA> C19H23N8O13P2S2 > <MOLECULAR_WEIGHT> 697.509 > <EXACT_MASS> 697.030122266 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_AVERAGE_POLARIZABILITY> 58.449615878284334 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> -3 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(5aR,8R,9aR)-2-amino-8-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-4-oxo-7-sulfanyl-1H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-6-yl]sulfanide > <ALOGPS_LOGP> -0.59 > <JCHEM_LOGP> -5.666506977154942 > <ALOGPS_LOGS> -2.01 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 3.246575208225005 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8179591344030643 > <JCHEM_PKA_STRONGEST_BASIC> 3.132676788375102 > <JCHEM_POLAR_SURFACE_AREA> 317.09999999999997 > <JCHEM_REFRACTIVITY> 158.902 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.39e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> [(5aR,8R,9aR)-2-amino-8-{[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]methyl}-4-oxo-7-sulfanyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-6-yl]sulfanide > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB21346 > <GENERIC_NAME> Molybdopterin cytosine dinucleotide $$$$