0 B9R0.7 C=C(C)CC[C@H](C)C(=O)O SC-31724 [0,0,0,0,0,0|3,0,0]=3 1 B9R0.7 CC(C)OC[C@H](N)C(=O)O SC-68757 [0,0,0,0,0,0|3,0,1]=4 2 B9R0.7 CC(CCC(=O)O)C(=O)O SC-53293 [0,0,0,0,0,0|2,0,0]=2 3 B9R0.7 NC(=O)NC[C@H](N)C(=O)O SC-66318 [0,0,0,0,0,0|1,0,0]=1 4 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SC-49449 [0,0,0,0,0,0|1,0,0]=1 5 B8R0.8 CCOC[C@H](N)C(=O)O SC-68756 [1,0,0,0,0,0|2,0,1]=4 6 B8R0.8 COCC[C@@H](N)C(=O)O SC-49310 [1,0,0,0,0,0|2,0,0]=3 7 B8R0.8 CSCC[C@H](N)C(=O)O SC-09744 [1,0,0,0,0,0|2,0,0]=3 8 B8R0.8 NCCC[C@H](N)C(=O)O SC-10386 [1,0,0,0,0,0|0,0,1]=2 9 B8R0.28 C=C(C)CCCC(=O)O SC-31519 [1,0,0,0,0,0|2,0,0]=3 10 B8R0.28 CC(=O)C\C=C\C(=O)O SC-70039 [1,0,0,0,0,0|1,0,2]=4 11 B8R0.28 N=C(N)NCCC(=O)O SC-46005 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.28 NC(=O)CCCC(N)=O SC-87623 [1,0,0,0,0,0|1,0,0]=2 13 B8R0.28 O=C(O)CCCC(=O)O SC-16305 [1,0,0,0,0,0|1,0,0]=2 14 B8R0.28 O=C(O)CSCC(=O)O SC-19008 [1,0,0,0,0,0|2,0,0]=3 15 B10R0.43 CC(C)(CCC(=O)Cl)C(=O)Cl SC-62783 [0,1,0,0,0,0|3,0,0]=4 16 B10R0.82 COC(=O)CCC(N)C(=O)O SC-51054 [0,1,0,0,0,0|1,0,0]=2 17 B10R0.92 NC(CCC(F)(F)F)C(=O)O SC-69616 [0,1,0,0,0,0|2,0,1]=4 18 B10R1.13 O=C(O)[C@@H]1CC[C@@H](O)CN1 SC-51226 [0,0,0,1,0,0|1,0,2]=4 19 B10R1.13 O=C1CNC(C(=O)O)CN1 SC-47913 [0,0,0,1,0,0|2,0,0]=3 20 B10R1.359 O=C(O)C1CCS(=O)(=O)C1 SC-29409 [0,0,0,1,0,0|3,0,0]=4 21 B8R0.23 CC(=O)N[C@@H](C)C(=O)O SC-09273 [0,0,0,0,1,0|3,0,0]=4 22 B8R0.23 NC(=O)C[C@H](N)C(=O)O SC-05405 [0,0,0,0,1,0|0,0,0]=1 23 B8R0.23 NC(=O)NC(O)C(=O)O SC-49973 [0,0,0,0,1,0|2,0,0]=3 24 B8R0.23 NC(CC(=O)O)C(=O)[O-] SC-20735 [0,0,0,0,1,0|1,0,1]=3 25 B8R0.23 NC(CC(F)F)C(=O)O SC-48857 [0,0,0,0,1,0|2,0,1]=4 26 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] SC-15827 [0,0,0,0,1,0|1,0,1]=3 27 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] SC-19578 [0,0,0,0,1,0|1,0,1]=3 28 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] SC-65201 [0,0,0,0,1,0|1,0,1]=3 29 B8R0.23 O=C(O)CC(O)C(=O)O SC-19305 [0,0,0,0,1,0|2,0,0]=3 30 B8R0.23 O=C(O)CC(O)C(=O)O SC-43909 [0,0,0,0,1,0|2,0,0]=3 31 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O SC-04187 [0,0,0,0,1,0|2,0,0]=3 32 B8R0.23 O=C(O)C[C@H](Br)C(=O)O SC-26843 [0,0,0,0,1,0|2,0,0]=3 33 B8R0.23 [C@@H](C)(OC(C)=O)C(=O)O SC-08840 [0,0,0,0,1,0|3,0,0]=4 34 B10R0.96 CC(CCC(=O)O)CC(=O)O SC-91518 [0,0,0,0,0,1|2,0,0]=3 35 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O SC-19827 [0,0,0,0,0,1|1,0,0]=2 36 B7R0.4 C=CCOCC(=O)O SC-35140 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.4 O=C(O)CCCCCl SC-57902 [2,0,0,0,0,0|1,0,1]=4 38 B7R0.5 C#CCC(N)C(=O)O SC-70414 [2,0,0,0,0,0|0,0,2]=4 39 B7R0.5 C=CCC(N)C(=O)O SC-14116 [2,0,0,0,0,0|0,0,1]=3 40 B7R0.5 CCC[C@@H](C)C(=O)O SC-43566 [2,0,0,0,0,0|1,0,1]=4 41 B7R0.5 CCC[C@H](C)C(=O)O SC-67603 [2,0,0,0,0,0|1,0,1]=4 42 B7R0.5 CCC[C@H](O)C(=O)O SC-21948 [2,0,0,0,0,0|1,0,1]=4 43 B7R0.5 COCC(N)C(=O)O SC-43930 [2,0,0,0,0,0|1,0,1]=4 44 B7R0.5 NCCC(O)C(=O)O SC-16245 [2,0,0,0,0,0|1,0,0]=3 45 B9R0.6 CCCC(C)C(N)C(=O)O SC-45629 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.8 COC(=O)[C@H](N)CCCN SC-10414 [1,1,0,0,0,0|0,0,1]=3 47 B9R0.13 C=CCC[C@@H](C=C)C(=O)O SC-31454 [1,1,0,0,0,0|2,0,0]=4 48 B9R0.13 C=CCC[C@H](C=C)C(=O)O SC-31713 [1,1,0,0,0,0|2,0,0]=4 49 B9R0.47 C=CCCC[C@@H](C)C(=O)O SC-31827 [1,1,0,0,0,0|2,0,0]=4 50 B9R0.47 C=CCCC[C@H](C)C(=O)O SC-31058 [1,1,0,0,0,0|2,0,0]=4 51 B9R0.47 C=CCSC[C@H](N)C(=O)O SC-10023 [1,1,0,0,0,0|1,0,0]=3 52 B9R0.47 CC[Se]CCC(N)C(=O)O SC-69852 [1,1,0,0,0,0|1,0,1]=4 53 B9R0.47 COCCC[C@@H](N)C(=O)O SC-49289 [1,1,0,0,0,0|0,0,2]=4 54 B9R0.47 CSCCC[C@@H](N)C(=O)O SC-49287 [1,1,0,0,0,0|0,1,1]=4 55 B9R0.47 NCCCCC(N)C(=O)O SC-09671 [1,1,0,0,0,0|0,0,1]=3 56 B9R0.47 NCCCCC(N)C(=O)O SC-20502 [1,1,0,0,0,0|0,0,1]=3 57 B9R0.47 NCCCC[C@H](N)C(=O)O SC-22201 [1,1,0,0,0,0|0,0,1]=3 58 B9R0.1 COC(=O)CSCC(C)=O SC-68739 [1,1,0,0,0,0|2,0,0]=4 59 B9R0.79 NC(C(=O)O)C(N)C(=O)O SC-10250 [0,1,0,0,1,0|1,0,0]=3 60 B9R0.79 N[C@H](C(=O)O)[C@@H](O)C(=O)O SC-10299 [0,1,0,0,1,0|1,0,0]=3 61 B9R0.79 N[C@H](C(=O)O)[C@H](O)C(=O)O SC-10301 [0,1,0,0,1,0|1,0,0]=3 62 B9R0.79 O=C(O)C(O)C(O)C(=O)O SC-31926 [0,1,0,0,1,0|2,0,0]=4 63 B9R0.79 O=C(O)C(O)C(O)C(=O)O SC-32131 [0,1,0,0,1,0|2,0,0]=4 64 B9R0.79 O=C(O)[C@H](Br)[C@H](Br)C(=O)O SC-19661 [0,1,0,0,1,0|2,0,0]=4 65 B11R0.150 NC(CCC(N)C(=O)O)C(=O)O SC-10134 [0,1,0,0,0,1|1,0,0]=3 66 B11R0.150 NC(CCC(N)C(=O)O)C(=O)O SC-10137 [0,1,0,0,0,1|1,0,0]=3 67 B11R0.318 CS(=O)(=O)CCC[C@@H](N)C(=O)O SC-49288 [0,1,0,0,0,1|2,0,0]=4 68 B11R0.141 CCOC(=O)CCC(N)C(=O)O SC-09521 [0,2,0,0,0,0|1,0,0]=3 69 B9R1.6 O=C(O)C1CC=CCC1 SC-79651 [1,0,0,1,0,0|2,0,0]=4 70 B9R1.6 O=C(O)C1CCCNC1 SC-04844 [1,0,0,1,0,0|1,0,1]=4 71 B9R1.6 O=C(O)[C@@H]1CCCNN1 SC-49631 [1,0,0,1,0,0|0,0,1]=3 72 B9R1.6 [C@H]1(C(=O)O)CCCNC1 SC-05572 [1,0,0,1,0,0|1,0,1]=4 73 B9R1.35 NC1=NC(C(=O)O)CS1 SC-88521 [1,0,0,1,0,0|1,0,1]=4 74 B9R1.35 O=C1CN[C@H](C(=O)O)C1 SC-22199 [1,0,0,1,0,0|2,0,0]=4 75 B9R1.93 C=CC1CC1(N)C(=O)O SC-69330 [1,0,0,1,0,0|1,0,0]=3 76 B9R1.93 C=CC1CC1(N)C(=O)O SC-70890 [1,0,0,1,0,0|1,0,0]=3 77 B9R1.112 N[C@@H](CC1CC1)C(=O)O SC-20866 [1,0,0,1,0,0|1,0,1]=4 78 B9R1.163 CC1(C(=O)O)CCCN1 SC-26124 [1,0,0,1,0,0|1,0,1]=4 79 B9R1.163 NC1(C(=O)O)CCNC1 SC-49720 [1,0,0,1,0,0|2,0,0]=4 80 B11R1.74 NC1CC(=O)NC(C(=O)O)C1 SC-69983 [0,0,0,1,0,1|2,0,0]=4 81 B11R1.1040 NC1CCS(=O)(=O)C1C(=O)O SC-30124 [0,0,0,1,0,1|2,0,0]=4 82 B11R1.21 NC1CCC(C(=O)O)NC1=O SC-49698 [0,0,0,1,0,1|2,0,0]=4 83 B11R1.175 O=C(O)C1CCC(C(=O)O)N1 SC-49849 [0,0,0,1,0,1|1,0,0]=3 84 B11R1.220 NC1(C(=O)O)CCC(=O)CC1 SC-66786 [0,1,0,1,0,0|1,0,0]=3 85 B11R1.738 NC1(C(=O)O)CCS(=O)(=O)C1 SC-29871 [0,1,0,1,0,0|2,0,0]=4 86 B7R0.16 CC(N)C(N)C(=O)O SC-10139 [0,0,0,0,2,0|1,0,1]=4 87 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O SC-09895 [0,0,0,0,2,0|1,0,1]=4 88 B7R0.16 C[C@H](N)[C@H](N)C(=O)O SC-10141 [0,0,0,0,2,0|1,0,1]=4 89 B11R0.29 N=C(N)NCCCC(N)C(=O)O SC-09306 [0,0,0,0,0,2|1,0,0]=3 90 B11R0.29 N=C(N)NCCCC(N)C(=O)O SC-57962 [0,0,0,0,0,2|1,0,0]=3 91 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O SC-24356 [0,0,0,0,0,2|1,0,0]=3 92 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O SC-50845 [0,0,0,0,0,2|1,0,0]=3 93 B11R0.29 NC(CCCCC(=O)O)C(=O)O SC-10081 [0,0,0,0,0,2|1,0,0]=3