Mrv0541 02241201482D 57 60 0 0 1 0 999 V2000 21.7739 -7.9176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7739 -9.2450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0032 -7.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0032 -6.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5313 -9.9872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7035 -9.9872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7739 -6.6331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2449 -7.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1031 -8.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4751 -9.2308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3181 -6.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3038 -8.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2325 -10.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6901 -6.8614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7472 -8.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6901 -7.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4046 -8.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0023 -10.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3181 -5.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5188 -11.0434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.8052 -10.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5188 -11.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1192 -10.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6910 -8.6598 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.9630 -8.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6910 -9.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2913 -7.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2494 -8.6598 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.5357 -8.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2494 -9.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8497 -7.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6856 -8.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4135 -8.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1129 -8.6598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8265 -8.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5402 -8.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2539 -8.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9675 -8.6598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6954 -8.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4090 -8.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1084 -8.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8221 -8.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5223 -7.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9086 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4090 -9.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6954 -7.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8265 -7.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9719 -8.2459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2567 -8.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 -8.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 -9.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 -7.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8285 -7.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8285 -8.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 -7.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 -8.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8284 -9.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 8 1 1 0 0 0 0 5 2 1 0 0 0 0 9 2 1 0 0 0 0 4 3 2 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 7 4 1 0 0 0 0 6 5 1 0 0 0 0 5 18 1 6 0 0 0 6 13 1 6 0 0 0 10 6 1 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 10 15 1 1 0 0 0 19 11 1 0 0 0 0 14 11 2 0 0 0 0 16 12 2 0 0 0 0 20 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 24 17 1 0 0 0 0 21 20 1 0 0 0 0 22 20 2 0 0 0 0 23 20 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 1 0 0 0 0 30 28 2 0 0 0 0 31 28 1 0 0 0 0 42 29 1 0 0 0 0 33 32 1 0 0 0 0 48 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 47 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 46 39 2 0 0 0 0 41 40 1 0 0 0 0 45 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 41 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 49 2 0 0 0 0 50 52 1 0 0 0 0 53 52 2 0 0 0 0 54 50 2 0 0 0 0 55 53 1 0 0 0 0 56 54 1 0 0 0 0 56 55 2 0 0 0 0 57 54 1 0 0 0 0 M END > BMDB0011636 > bmdb > CC1=C(C=CC=C1)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C29H42N7O17P3S/c1-16-6-4-5-7-17(16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m1/s1 > ATOBVMVSPXOGBP-XJJJFWNASA-N > C29H42N7O17P3S > 885.667 > 885.157073179 > 17 > 79.89276380691635 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(2-methylbenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.10 > -4.407615042299684 > -2.42 > 1 > 4 > -4 > 1.833404517617844 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 197.91969999999998 > 21 > 0 > 3.33e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(2-methylbenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > BMDB0011636 > Salicyl CoA $$$$