0 B9R0.39 CC(=O)N[C@H](CS)C(=O)O SC-68544 [0,0,0,0,0,0|0,0,0]=0 1 B8R0.15 CCCC(CC)C(=O)O SC-82317 [1,0,0,0,0,0|2,0,1]=4 2 B8R0.23 C=C(NC(C)=O)C(=O)O SC-48847 [1,0,0,0,0,0|0,0,2]=3 3 B8R0.23 CC(=O)C(C)CC(=O)O SC-21504 [1,0,0,0,0,0|3,0,0]=4 4 B8R0.23 CC(=O)NC(C)C(=O)O SC-19084 [1,0,0,0,0,0|0,0,0]=1 5 B8R0.23 CC(=O)N[C@@H](C)C(=O)O SC-09273 [1,0,0,0,0,0|0,0,0]=1 6 B8R0.23 CC(=O)O[C@@H](C)C(N)=S SC-53477 [1,0,0,0,0,0|2,1,0]=4 7 B8R0.23 CC(CC(=O)O)C(=O)O SC-51763 [1,0,0,0,0,0|2,0,0]=3 8 B8R0.23 C[C@@H](CC(=O)O)C(=O)O SC-08886 [1,0,0,0,0,0|2,0,0]=3 9 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SC-09347 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 NC(=O)NC(O)C(=O)O SC-49973 [1,0,0,0,0,0|1,1,0]=3 11 B8R0.23 O=C(O)CC(O)C(=O)O SC-19305 [1,0,0,0,0,0|2,1,0]=4 12 B8R0.23 O=C(O)CC(O)C(=O)O SC-43909 [1,0,0,0,0,0|2,1,0]=4 13 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O SC-04187 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.23 O=C(O)C[C@@H](O)C(=O)O SC-05990 [1,0,0,0,0,0|2,1,0]=4 15 B8R0.23 O=C(O)C[C@H](Br)C(=O)O SC-26843 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.23 [C@@H](C)(OC(C)=O)C(=O)O SC-08840 [1,0,0,0,0,0|1,0,0]=2 17 B10R0.54 COC(=O)C(CCl)NC(C)=O SC-17050 [0,1,0,0,0,0|1,0,0]=2 18 B10R0.54 COC(=O)[C@H](CS)NC(C)=O SC-68287 [0,1,0,0,0,0|0,0,0]=1 19 B10R0.162 CC(=O)N[C@@H](C(=O)O)C(C)C SC-09986 [0,1,0,0,0,0|1,0,0]=2 20 B10R0.162 CC(=O)N[C@H](C(=O)O)C(C)C SC-09987 [0,1,0,0,0,0|1,0,0]=2 21 B10R1.113 O=C1CC(C(=O)O)CCN1 SC-95916 [0,0,0,1,0,0|3,0,0]=4 22 B10R1.113 O=C1CCCC(C(=O)O)N1 SC-49024 [0,0,0,1,0,0|1,0,0]=2 23 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 SC-22183 [0,0,0,1,0,0|1,0,0]=2 24 B10R1.113 O=C1CCNC(C(=O)O)C1 SC-A4097 [0,0,0,1,0,0|3,0,0]=4 25 B10R1.113 O=C1CSCC(C(=O)O)N1 SC-84528 [0,0,0,1,0,0|0,0,0]=1 26 B10R1.361 O=C(O)C1CCC1C(=O)O SC-A2849 [0,0,0,1,0,0|3,0,0]=4 27 B10R1.361 O=C(O)[C@@H]1CC[C@H]1C(=O)O SC-B7293 [0,0,0,1,0,0|3,0,0]=4 28 B8R0.18 CC(C)[C@@H](CN)C(=O)O SC-A1204 [0,0,0,0,1,0|2,0,1]=4 29 B8R0.18 CC(C)[C@@H](CN)C(=O)O SC-A1205 [0,0,0,0,1,0|2,0,1]=4 30 B8R0.18 CC(C)[C@H](CN)C(=O)O SC-A1208 [0,0,0,0,1,0|2,0,1]=4 31 B8R0.18 CC(C)[C@H](CN)C(=O)O SC-A1209 [0,0,0,0,1,0|2,0,1]=4 32 B8R0.18 CCC(C(=O)Cl)C(=O)Cl SC-16088 [0,0,0,0,1,0|3,0,0]=4 33 B7R0.5 CCC[C@@H](C)C(=O)O SC-43566 [2,0,0,0,0,0|1,0,1]=4 34 B7R0.5 CCC[C@H](C)C(=O)O SC-67603 [2,0,0,0,0,0|1,0,1]=4 35 B7R0.15 CNC(CO)C(=O)O SC-26706 [2,0,0,0,0,0|0,1,0]=3 36 B7R0.15 O=C(O)[C@H](CO)NP SC-A4575 [2,0,0,0,0,0|1,1,0]=4 37 B7R0.15 [C@@H](CO)(NC)C(=O)O SC-20914 [2,0,0,0,0,0|0,1,0]=3 38 B7R0.2 CCC(O)CC(C)=O SC-92943 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.6 C=C(C)CCC(=O)O SC-31541 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.6 CC(=O)CNC(C)=O SC-72248 [2,0,0,0,0,0|1,0,0]=3 41 B7R0.6 CC(=O)NCB(O)O SC-87534 [2,0,0,0,0,0|1,0,1]=4 42 B7R0.6 CC(=O)OCC(=O)O SC-65254 [2,0,0,0,0,0|1,0,0]=3 43 B7R0.6 CC(=O)\C=C\C(=O)O SC-94119 [2,0,0,0,0,0|1,0,1]=4 44 B9R0.11 CC(=O)OC(C)(C)C(=O)Br SC-17645 [1,1,0,0,0,0|2,0,0]=4 45 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl SC-25915 [1,1,0,0,0,0|2,0,0]=4 46 B9R0.11 CC(C)(CC(=O)O)C(=O)O SC-26972 [1,1,0,0,0,0|2,0,0]=4 47 B9R0.23 C=C(NC(C)=O)C(=O)OC SC-81944 [1,1,0,0,0,0|0,0,2]=4 48 B9R0.42 COC(=O)CC(N)C(=O)O SC-34732 [1,1,0,0,0,0|2,0,0]=4 49 B9R0.42 COC(=O)C[C@H](N)C(=O)O SC-09414 [1,1,0,0,0,0|2,0,0]=4 50 B9R0.42 COC(=O)C[C@H](N)C(=O)O SC-49628 [1,1,0,0,0,0|2,0,0]=4 51 B9R0.54 CC(=O)C(C(=O)O)C(=O)O SC-16413 [0,1,0,0,1,0|0,1,1]=4 52 B9R0.54 CC(=O)C(C(C)=O)C(C)C SC-87791 [0,1,0,0,1,0|2,0,0]=4 53 B11R0.32 CC(=O)NC(CC(=O)O)C(=O)O SC-09375 [0,1,0,0,0,1|0,1,1]=4 54 B11R0.32 CC(=O)NC(CC(=O)O)C(=O)O SC-82676 [0,1,0,0,0,1|0,1,1]=4 55 B11R0.115 CC[C@H](C)[C@H](NC(C)=O)C(=O)O SC-90634 [0,2,0,0,0,0|1,0,0]=3 56 B11R0.160 CSCC[C@@H](NC(C)=O)C(=O)O SC-16925 [0,2,0,0,0,0|0,0,0]=2 57 B11R0.108 CC(C)[C@H](NC(=O)CN)C(=O)O SC-79899 [0,2,0,0,0,0|1,0,0]=3 58 B11R0.108 COC(=O)N[C@H](C(=O)O)C(C)C SC-92404 [0,2,0,0,0,0|1,0,0]=3 59 B9R1.6 O=C(O)C1CNCCN1 SC-21327 [1,0,0,1,0,0|1,0,1]=4 60 B9R1.6 O=C(O)C1COCCN1 SC-22999 [1,0,0,1,0,0|0,1,1]=4 61 B9R1.6 O=C(O)C1COCCN1 SC-25354 [1,0,0,1,0,0|0,1,1]=4 62 B9R1.6 O=C(O)C1COCCN1 SC-27629 [1,0,0,1,0,0|0,1,1]=4 63 B9R1.6 O=C(O)C1CSCCN1 SC-47973 [1,0,0,1,0,0|0,0,1]=3 64 B9R1.6 O=C(O)[C@@H]1CCCNN1 SC-49631 [1,0,0,1,0,0|2,0,0]=4 65 B9R1.6 O=C(O)[C@@H]1CNCCN1 SC-08890 [1,0,0,1,0,0|1,0,1]=4 66 B9R1.6 O=C(O)[C@@H]1CSCCN1 SC-82353 [1,0,0,1,0,0|0,0,1]=3 67 B9R1.6 O=C(O)[C@H]1CNCCN1 SC-00676 [1,0,0,1,0,0|1,0,1]=4 68 B9R1.6 O=C(O)[C@H]1CSCCN1 SC-33694 [1,0,0,1,0,0|0,0,1]=3 69 B9R1.35 NC1=NC(C(=O)O)CS1 SC-62540 [1,0,0,1,0,0|1,0,1]=4 70 B9R1.35 NC1=NC(C(=O)O)CS1 SC-88521 [1,0,0,1,0,0|1,0,1]=4 71 B9R1.35 O=C1CCC(C(=O)O)C1 SC-28724 [1,0,0,1,0,0|2,0,0]=4 72 B9R1.35 O=C1CCC(C(=O)O)N1 SC-01249 [1,0,0,1,0,0|1,0,0]=3 73 B9R1.35 O=C1CCC(C(=O)O)O1 SC-93768 [1,0,0,1,0,0|2,0,0]=4 74 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 SC-07520 [1,0,0,1,0,0|1,0,0]=3 75 B9R1.35 O=C1C[C@@H](C(=O)O)CN1 SC-51331 [1,0,0,1,0,0|2,0,0]=4 76 B9R1.35 [C@@H]1(C(=O)O)CCC(=O)O1 SC-47439 [1,0,0,1,0,0|2,0,0]=4 77 B9R1.35 [C@H]1(C(=O)O)CCC(=O)N1 SC-04305 [1,0,0,1,0,0|1,0,0]=3 78 B9R1.35 [C@H]1(C(=O)O)CCC(=O)O1 SC-08888 [1,0,0,1,0,0|2,0,0]=4 79 B9R1.41 NC1CCNC1C(=O)O SC-49345 [1,0,0,1,0,0|1,0,1]=4 80 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O SC-21947 [1,0,0,1,0,0|0,1,1]=4 81 B9R1.2 O=C1CCCC(CO)N1 SC-21439 [1,0,0,1,0,0|1,0,1]=4 82 B9R1.69 CC1NC(=O)CCC1O SC-50315 [1,0,0,1,0,0|1,0,1]=4 83 B9R1.112 C[C@H](NC1CC1)C(=O)O SC-11115 [1,0,0,1,0,0|1,0,1]=4 84 B9R1.112 C[C@H](NC1CC1)C(=O)O SC-11116 [1,0,0,1,0,0|1,0,1]=4 85 B9R1.52 C=C1CC(N)C1C(=O)O SC-29552 [0,0,0,1,1,0|2,0,0]=4 86 B9R1.168 CC(=O)C1(C(=O)O)CC1 SC-96292 [0,0,0,1,1,0|1,0,0]=3 87 B9R1.168 NC(=O)C1(C(=O)O)CC1 SC-54579 [0,0,0,1,1,0|2,0,0]=4 88 B9R1.168 O=C(O)C1(C(=O)O)CC1 SC-19296 [0,0,0,1,1,0|2,0,0]=4 89 B11R1.74 NC1CC(=O)NC(C(=O)O)C1 SC-69983 [0,1,0,1,0,0|1,0,0]=3 90 B11R1.178 CC(=O)N1CCCC1C(=O)O SC-42033 [0,1,0,1,0,0|1,0,0]=3 91 B11R1.178 CC(=O)N1CCC[C@H]1C(=O)O SC-06276 [0,1,0,1,0,0|1,0,0]=3 92 B11R1.21 NC1CCC(C(=O)O)NC1=O SC-49698 [0,1,0,1,0,0|1,0,0]=3 93 B11R1.167 CC(C)[C@@H]1NC(=O)CNC1=O SC-01634 [0,1,0,1,0,0|2,0,0]=4 94 B11R1.167 CC(C)[C@H]1NC(=O)CNC1=O SC-01095 [0,1,0,1,0,0|2,0,0]=4 95 B11R1.23 COC(=O)C1CCCC(=O)C1 SC-29708 [0,1,0,1,0,0|2,0,0]=4 96 B11R1.23 COC(=O)C1CCCC(=O)N1 SC-70288 [0,1,0,1,0,0|1,0,0]=3 97 B7R0.16 CC(=O)C(C)C(C)=O SC-08152 [1,0,0,0,1,0|1,0,0]=3 98 B7R0.16 CC(C(=O)O)C(=O)O SC-16059 [1,0,0,0,1,0|1,0,0]=3 99 B9R0.7 C=C(C)CC[C@H](C)C(=O)O SC-31724 [1,0,0,0,0,1|2,0,0]=4 100 B9R0.7 CC(CCC(=O)O)C(=O)O SC-53293 [1,0,0,0,0,1|2,0,0]=4 101 B9R0.7 NC(=O)NC[C@H](N)C(=O)O SC-66318 [1,0,0,0,0,1|2,0,0]=4 102 B9R0.53 CC(CC(=O)O)CC(=O)O SC-15126 [1,0,0,0,0,1|2,0,0]=4 103 B11R0.143 CC(=O)NC[C@@H](CCl)OC(C)=O SC-66364 [0,0,0,0,0,2|2,0,0]=4