0 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O SC-09436 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.39 CC(=O)N[C@H](CS)C(=O)O SC-68544 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.15 CCCC(CC)C(=O)O SC-82317 [1,0,0,0,0,0|2,0,1]=4 3 B8R0.23 C=C(NC(C)=O)C(=O)O SC-48847 [1,0,0,0,0,0|0,0,2]=3 4 B8R0.23 CC(=O)C(C)CC(=O)O SC-21504 [1,0,0,0,0,0|3,0,0]=4 5 B8R0.23 CC(CC(=O)O)C(=O)O SC-51763 [1,0,0,0,0,0|2,0,0]=3 6 B8R0.23 C[C@@H](CC(=O)O)C(=O)O SC-08886 [1,0,0,0,0,0|2,0,0]=3 7 B8R0.23 C[C@H](CC(=O)O)C(=O)O SC-08885 [1,0,0,0,0,0|2,0,0]=3 8 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SC-09347 [1,0,0,0,0,0|3,0,0]=4 9 B8R0.23 NC(=O)C[C@H](N)C(=O)O SC-09348 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 NC(=O)C[C@H](N)C(=O)O SC-09349 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.23 N[C@H](CC(=O)O)C(=O)O SC-01867 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.23 O=C(O)C[C@@H](O)C(=O)O SC-05990 [1,0,0,0,0,0|2,1,0]=4 13 B10R0.54 COC(=O)C(CCl)NC(C)=O SC-17050 [0,1,0,0,0,0|1,0,0]=2 14 B10R0.54 COC(=O)[C@H](CS)NC(C)=O SC-68287 [0,1,0,0,0,0|0,0,0]=1 15 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 16 B10R1.113 O=C1CC(C(=O)O)CCN1 SC-95916 [0,0,0,1,0,0|3,0,0]=4 17 B10R1.113 O=C1CCCC(C(=O)O)C1 SC-47920 [0,0,0,1,0,0|2,0,0]=3 18 B10R1.113 O=C1CCCC(C(=O)O)N1 SC-49024 [0,0,0,1,0,0|1,0,0]=2 19 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 SC-22183 [0,0,0,1,0,0|1,0,0]=2 20 B10R1.113 O=C1CSCC(C(=O)O)N1 SC-84528 [0,0,0,1,0,0|0,0,0]=1 21 B10R1.361 O=C(O)C1CCC1C(=O)O SC-A2849 [0,0,0,1,0,0|3,0,0]=4 22 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 23 B8R0.18 CC(C)[C@@H](CN)C(=O)O SC-A1205 [0,0,0,0,1,0|2,0,1]=4 24 B8R0.18 CC(C)[C@H](CN)C(=O)O SC-A1208 [0,0,0,0,1,0|2,0,1]=4 25 B8R0.18 CC(C)[C@H](CN)C(=O)O SC-A1209 [0,0,0,0,1,0|2,0,1]=4 26 B8R0.18 CCC(C(=O)Cl)C(=O)Cl SC-16088 [0,0,0,0,1,0|3,0,0]=4 27 B7R0.15 CNC(CO)C(=O)O SC-26706 [2,0,0,0,0,0|0,1,0]=3 28 B7R0.15 [C@@H](CO)(NC)C(=O)O SC-20914 [2,0,0,0,0,0|0,1,0]=3 29 B7R0.2 CCC(O)CC(C)=O SC-92943 [2,0,0,0,0,0|2,0,0]=4 30 B7R0.6 CC(=O)\C=C\C(=O)O SC-94119 [2,0,0,0,0,0|1,0,1]=4 31 B7R0.6 O=C(O)CCC(=O)O SC-47173 [2,0,0,0,0,0|2,0,0]=4 32 B9R0.11 CC(=O)OC(C)(C)C(=O)Br SC-17645 [1,1,0,0,0,0|2,0,0]=4 33 B9R0.11 CC(C)(CC(=O)O)C(=O)O SC-26972 [1,1,0,0,0,0|2,0,0]=4 34 B9R0.23 C=C(NC(C)=O)C(=O)OC SC-81944 [1,1,0,0,0,0|0,0,2]=4 35 B9R0.42 COC(=O)CC(C)C(=O)O SC-49578 [1,1,0,0,0,0|1,0,0]=3 36 B9R0.42 COC(=O)CC(N)C(=O)O SC-34732 [1,1,0,0,0,0|2,0,0]=4 37 B9R0.42 COC(=O)C[C@H](N)C(=O)O SC-09414 [1,1,0,0,0,0|2,0,0]=4 38 B9R0.42 COC(=O)C[C@H](N)C(=O)O SC-49628 [1,1,0,0,0,0|2,0,0]=4 39 B9R0.79 O=C(O)C(S)C(S)C(=O)O SC-16640 [1,1,0,0,0,0|2,0,0]=4 40 B11R0.32 CC(=O)NC(CC(=O)O)C(=O)O SC-09375 [0,1,0,0,0,1|0,1,1]=4 41 B11R0.32 CC(=O)NC(CC(=O)O)C(=O)O SC-82676 [0,1,0,0,0,1|0,1,1]=4 42 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 43 B11R0.160 CSCC[C@H](NC(C)=O)C(=O)O SC-09746 [0,2,0,0,0,0|0,0,0]=2 44 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 45 B9R1.6 O=C(O)C1CCCCN1 SC-03317 [1,0,0,1,0,0|1,0,1]=4 46 B9R1.6 O=C(O)C1CCCCN1 SC-04307 [1,0,0,1,0,0|1,0,1]=4 47 B9R1.6 O=C(O)C1CCCCN1 SC-05144 [1,0,0,1,0,0|1,0,1]=4 48 B9R1.6 O=C(O)C1CNCCN1 SC-21327 [1,0,0,1,0,0|1,0,1]=4 49 B9R1.6 O=C(O)C1COCCN1 SC-22999 [1,0,0,1,0,0|0,1,1]=4 50 B9R1.6 O=C(O)C1COCCN1 SC-25354 [1,0,0,1,0,0|0,1,1]=4 51 B9R1.6 O=C(O)C1COCCN1 SC-27629 [1,0,0,1,0,0|0,1,1]=4 52 B9R1.6 O=C(O)C1CSCCN1 SC-47973 [1,0,0,1,0,0|0,0,1]=3 53 B9R1.6 O=C(O)[C@@H]1CNCCN1 SC-08890 [1,0,0,1,0,0|1,0,1]=4 54 B9R1.6 O=C(O)[C@@H]1CNCCN1 SC-12480 [1,0,0,1,0,0|1,0,1]=4 55 B9R1.6 O=C(O)[C@@H]1CSCCN1 SC-82353 [1,0,0,1,0,0|0,0,1]=3 56 B9R1.6 O=C(O)[C@H]1CCCCN1 SC-01680 [1,0,0,1,0,0|1,0,1]=4 57 B9R1.6 O=C(O)[C@H]1CNCCN1 SC-00676 [1,0,0,1,0,0|1,0,1]=4 58 B9R1.6 O=C(O)[C@H]1CNCCN1 SC-12519 [1,0,0,1,0,0|1,0,1]=4 59 B9R1.6 O=C(O)[C@H]1CSCCN1 SC-33694 [1,0,0,1,0,0|0,0,1]=3 60 B9R1.35 NC1=NC(C(=O)O)CS1 SC-62540 [1,0,0,1,0,0|1,0,1]=4 61 B9R1.35 O=C1CCC(C(=O)O)C1 SC-28724 [1,0,0,1,0,0|2,0,0]=4 62 B9R1.35 O=C1CCC(C(=O)O)N1 SC-01249 [1,0,0,1,0,0|1,0,0]=3 63 B9R1.35 O=C1CCC(C(=O)O)O1 SC-93768 [1,0,0,1,0,0|2,0,0]=4 64 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 SC-07520 [1,0,0,1,0,0|1,0,0]=3 65 B9R1.35 O=C1C[C@@H](C(=O)O)CN1 SC-51331 [1,0,0,1,0,0|2,0,0]=4 66 B9R1.35 O=C1NCC(C(=O)O)O1 SC-99665 [1,0,0,1,0,0|2,0,0]=4 67 B9R1.35 [C@@H]1(C(=O)O)CCC(=O)O1 SC-47439 [1,0,0,1,0,0|2,0,0]=4 68 B9R1.35 [C@H]1(C(=O)O)CCC(=O)N1 SC-04305 [1,0,0,1,0,0|1,0,0]=3 69 B9R1.35 [C@H]1(C(=O)O)CCC(=O)O1 SC-08888 [1,0,0,1,0,0|2,0,0]=4 70 B9R1.2 O=C1CCCC(CO)N1 SC-21439 [1,0,0,1,0,0|1,0,1]=4 71 B9R1.112 C[C@H](NC1CC1)C(=O)O SC-11116 [1,0,0,1,0,0|1,0,1]=4 72 B9R1.168 O=C(O)C1(C(=O)O)CC1 SC-19296 [0,0,0,1,1,0|2,0,0]=4 73 B11R1.178 CC(=O)N1CCCC1C(=O)O SC-42033 [0,1,0,1,0,0|1,0,0]=3 74 B11R1.178 CC(=O)N1CCC[C@H]1C(=O)O SC-06276 [0,1,0,1,0,0|1,0,0]=3 75 B11R1.167 CC(C)[C@@H]1NC(=O)CNC1=O SC-01634 [0,1,0,1,0,0|2,0,0]=4 76 B11R1.167 CC(C)[C@H]1NC(=O)CNC1=O SC-01095 [0,1,0,1,0,0|2,0,0]=4 77 B11R1.23 COC(=O)C1CCCC(=O)C1 SC-29708 [0,1,0,1,0,0|2,0,0]=4 78 B11R1.23 COC(=O)C1CCCC(=O)N1 SC-49227 [0,1,0,1,0,0|1,0,0]=3 79 B11R1.23 COC(=O)C1CCCC(=O)N1 SC-70288 [0,1,0,1,0,0|1,0,0]=3 80 B7R0.16 CC(C(=O)O)C(=O)O SC-16059 [1,0,0,0,1,0|1,0,0]=3 81 B7R0.16 NC(C(=O)O)C(=O)O SC-10105 [1,0,0,0,1,0|2,0,0]=4 82 B7R0.16 O=C(O)C(O)C(=O)O SC-70695 [1,0,0,0,1,0|1,1,0]=4 83 B9R0.53 CC(CC(=O)O)CC(=O)O SC-15126 [1,0,0,0,0,1|2,0,0]=4 84 B11R0.143 CC(=O)NC[C@@H](CCl)OC(C)=O SC-66364 [0,0,0,0,0,2|2,0,0]=4