Ketcher 02131814392D 1 1.00000 0.00000 0 42 45 0 0 0 999 V2000 -0.8661 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 -5.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 -3.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 -4.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -4.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -4.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -4.3478 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 -4.5890 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 -4.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7398 -0.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7398 0.7587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 -0.7413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 -0.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 -1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6826 -2.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3736 -3.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3736 -3.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7934 -5.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7934 -3.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 -3.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9615 -4.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 2.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7934 -4.3303 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.6594 -3.8303 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 -3.1415 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6057 -0.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 18 1 0 0 0 3 1 1 0 0 0 7 3 1 1 0 0 3 4 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 2 6 1 0 0 0 5 6 1 0 0 0 6 17 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 16 1 1 0 0 10 11 1 0 0 0 11 19 1 6 0 0 21 13 2 0 0 0 21 14 1 0 0 0 21 15 1 0 0 0 16 15 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 25 23 1 0 0 0 29 25 1 1 0 0 25 26 1 0 0 0 26 27 2 0 0 0 24 28 1 0 0 0 27 28 1 0 0 0 28 38 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 31 33 1 0 0 0 32 37 1 1 0 0 32 33 1 0 0 0 39 34 2 0 0 0 39 35 1 0 0 0 39 36 1 0 0 0 37 36 1 0 0 0 39 40 1 0 0 0 33 22 1 6 0 0 27 41 1 0 0 0 23 42 2 0 0 0 M CHG 2 14 -1 35 -1 M END > CHEBI:139519 > thymidine dimer(2-) residue > An organic anionic group obtained by deprotonation of the phosphate OH groups of thymidine dimer residue; major microspecies at pH 7.3 > 3 > thymidine dimer residue > C20H24N4O14P2 > 606.371 > 606.07642 > -2 > C1=C(C)C(NC(N1[C@@H]2O[C@H](COP(=O)([O-])O[C@H]3C[C@H](N4C(NC(C(=C4)C)=O)=O)O[C@@H]3COP(=O)([O-])*)[C@H](C2)O*)=O)=O > CPD-11643 $$$$