0 B8R0.23 CC(=O)N[C@@H](C)C(=O)O SC-09273 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.23 CC(C)CC(=O)C(=O)[O-] SC-19264 [0,0,0,0,0,0|1,0,2]=3 2 B8R0.23 CC(C)CC(O)C(=O)O SC-25183 [0,0,0,0,0,0|1,0,0]=1 3 B8R0.23 CC(C)C[C@H](Cl)C(=O)O SC-08865 [0,0,0,0,0,0|1,0,0]=1 4 B8R0.23 NC(=O)C[C@H](N)C(=O)O SC-05405 [0,0,0,0,0,0|2,0,1]=3 5 B8R0.23 NC(CC(=O)O)C(=O)[O-] SC-20735 [0,0,0,0,0,0|2,0,2]=4 6 B8R0.23 NC(CC(F)F)C(=O)O SC-48857 [0,0,0,0,0,0|2,0,0]=2 7 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] SC-15827 [0,0,0,0,0,0|2,0,2]=4 8 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] SC-19578 [0,0,0,0,0,0|2,0,2]=4 9 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] SC-65201 [0,0,0,0,0,0|2,0,2]=4 10 B8R0.23 O=C(O)CC(O)C(=O)O SC-19305 [0,0,0,0,0,0|3,0,1]=4 11 B8R0.23 O=C(O)CC(O)C(=O)O SC-43909 [0,0,0,0,0,0|3,0,1]=4 12 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O SC-04187 [0,0,0,0,0,0|3,0,1]=4 13 B8R0.23 O=C(O)C[C@H](Br)C(=O)O SC-26843 [0,0,0,0,0,0|3,0,1]=4 14 B8R0.23 [C@@H](C)(OC(C)=O)C(=O)O SC-08840 [0,0,0,0,0,0|3,0,1]=4 15 B7R0.2 CC(C)CC(C)NN SC-38647 [1,0,0,0,0,0|3,0,0]=4 16 B7R0.2 CC(C)C\C(N)=N/O SC-56230 [1,0,0,0,0,0|1,0,1]=3 17 B7R0.2 CC(CO)CN(C)C SC-49500 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.5 C#CCC(N)C(=O)O SC-70414 [1,0,0,0,0,0|0,0,2]=3 19 B7R0.5 C=CCC(N)C(=O)O SC-14116 [1,0,0,0,0,0|0,0,2]=3 20 B7R0.5 CCC[C@@H](C)C(=O)O SC-43566 [1,0,0,0,0,0|1,0,0]=2 21 B7R0.5 CCC[C@H](C)C(=O)O SC-67603 [1,0,0,0,0,0|1,0,0]=2 22 B7R0.5 CCC[C@H](O)C(=O)O SC-21948 [1,0,0,0,0,0|1,0,0]=2 23 B7R0.5 CC\C=C(/C)C(=O)O SC-62297 [1,0,0,0,0,0|1,0,2]=4 24 B7R0.5 COCC(N)C(=O)O SC-43930 [1,0,0,0,0,0|1,0,0]=2 25 B7R0.5 NCCC(O)C(=O)O SC-16245 [1,0,0,0,0,0|2,0,0]=3 26 B7R0.6 CC(=O)CCN(C)C SC-53808 [1,0,0,0,0,0|2,0,0]=3 27 B7R0.6 CC(=O)OCC(=O)O SC-65254 [1,0,0,0,0,0|2,0,1]=4 28 B7R0.6 CC(C)CCC(C)O SC-53086 [1,0,0,0,0,0|1,0,1]=3 29 B7R0.6 CN(C)CCC(=N)N SC-40941 [1,0,0,0,0,0|3,0,0]=4 30 B7R0.6 CN(C)CCC(=O)O SC-84792 [1,0,0,0,0,0|1,0,0]=2 31 B9R0.23 COC(=O)C(=O)CC(C)C SC-27308 [0,1,0,0,0,0|1,0,1]=3 32 B9R0.23 COC(=O)C(N)CC(C)C SC-09664 [0,1,0,0,0,0|0,0,0]=1 33 B9R0.23 COC(=O)[C@H](N)CC(=O)O SC-65762 [0,1,0,0,0,0|2,0,1]=4 34 B9R0.23 COC(=O)[C@H](N)CC(C)C SC-24788 [0,1,0,0,0,0|0,0,0]=1 35 B9R0.57 CC(C)(C)NC(=O)C(=O)O SC-91649 [0,1,0,0,0,0|2,0,1]=4 36 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(=O)O SC-48910 [0,1,0,0,0,0|0,0,0]=1 37 B9R0.79 NC(C(=O)O)C(N)C(=O)O SC-10250 [0,1,0,0,0,0|2,0,1]=4 38 B9R0.79 N[C@H](C(=O)O)[C@@H](O)C(=O)O SC-10299 [0,1,0,0,0,0|2,0,1]=4 39 B9R0.79 N[C@H](C(=O)O)[C@H](O)C(=O)O SC-10301 [0,1,0,0,0,0|2,0,1]=4 40 B9R1.35 NC(=O)[C@@H]1C[C@@H](O)CN1 SC-88090 [0,0,0,1,0,0|2,0,0]=3 41 B9R1.35 N[C@@H]1CN[C@H](C(=O)O)C1 SC-23776 [0,0,0,1,0,0|1,0,0]=2 42 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 SC-24076 [0,0,0,1,0,0|1,0,0]=2 43 B9R1.35 O=C(O)C1CC(O)CN1 SC-29014 [0,0,0,1,0,0|1,0,0]=2 44 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 SC-52573 [0,0,0,1,0,0|1,0,0]=2 45 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CO1 SC-66730 [0,0,0,1,0,0|2,0,0]=3 46 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 SC-52422 [0,0,0,1,0,0|1,0,0]=2 47 B9R1.35 O=C1CN[C@H](C(=O)O)C1 SC-22199 [0,0,0,1,0,0|1,0,1]=3 48 B9R1.36 CC1CC(C)(C)CC1=S SC-42669 [0,0,0,1,0,0|2,1,0]=4 49 B9R1.112 C[C@H](NC1CC1)C(=O)O SC-11115 [0,0,0,1,0,0|2,0,0]=3 50 B9R1.112 N[C@@H](CC1CC1)C(=O)O SC-20866 [0,0,0,1,0,0|0,0,0]=1 51 B7R0.16 CC(C)C(O)C(=O)O SC-08874 [0,0,0,0,1,0|1,0,0]=2 52 B7R0.16 CC(N)C(N)C(=O)O SC-10139 [0,0,0,0,1,0|1,0,0]=2 53 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O SC-09895 [0,0,0,0,1,0|2,0,0]=3 54 B7R0.16 C[C@H](N)[C@H](N)C(=O)O SC-10141 [0,0,0,0,1,0|1,0,0]=2 55 B7R0.16 [C@@H](Cl)(C(=O)O)C(C)C SC-03021 [0,0,0,0,1,0|1,0,0]=2 56 B9R0.7 C=C(C)CC[C@H](C)C(=O)O SC-31724 [0,0,0,0,0,1|1,0,2]=4 57 B9R0.7 CC(=O)C(=O)OCC(C)C SC-26296 [0,0,0,0,0,1|2,0,1]=4 58 B9R0.7 CC(C)OC[C@H](N)C(=O)O SC-68757 [0,0,0,0,0,1|0,0,0]=1 59 B9R0.7 NC(=O)NC[C@H](N)C(=O)O SC-66318 [0,0,0,0,0,1|2,0,1]=4 60 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SC-49449 [0,0,0,0,0,1|2,0,1]=4 61 B9R0.53 CC(C)OC(=O)CC(=O)O SC-31951 [0,0,0,0,0,1|2,0,1]=4 62 B6R0.1 CCCC(O)CO SC-65083 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.1 CSCC(N)CO SC-69757 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.2 CC(C)CC(=N)N SC-40541 [2,0,0,0,0,0|1,0,1]=4 65 B6R0.2 CC(C)CC(C)Br SC-26522 [2,0,0,0,0,0|1,0,1]=4 66 B6R0.2 C[C@H](O)C[C@H](C)O SC-06528 [2,0,0,0,0,0|2,0,0]=4 67 B6R0.4 C=COCC(C)C SC-19102 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.4 CC(C)CCCO SC-67391 [2,0,0,0,0,0|0,0,1]=3 69 B6R0.4 CCCCB(O)O SC-04512 [2,0,0,0,0,0|1,0,1]=4 70 B6R0.4 CCCOC(=O)Cl SC-19101 [2,0,0,0,0,0|2,0,0]=4 71 B6R0.4 N#CCCC(=O)O SC-49854 [2,0,0,0,0,0|1,0,1]=4 72 B6R0.4 NC(=O)CCCO SC-12258 [2,0,0,0,0,0|2,0,0]=4 73 B6R0.4 O=C(O)CCCBr SC-02994 [2,0,0,0,0,0|1,0,0]=3 74 B6R0.3 C=CC(N)C(=O)O SC-83691 [2,0,0,0,0,0|0,0,2]=4 75 B6R0.3 CCC(C)C(=O)O SC-22738 [2,0,0,0,0,0|1,0,0]=3 76 B6R0.3 CCC(Cl)C(=O)O SC-96228 [2,0,0,0,0,0|1,0,0]=3 77 B6R0.3 CCC(O)C(=O)O SC-88990 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.3 CC[C@@H](Cl)C(=O)O SC-52915 [2,0,0,0,0,0|1,0,0]=3 79 B6R0.3 NC(=O)C(N)CO SC-53653 [2,0,0,0,0,0|2,0,0]=4 80 B6R0.3 NC[C@H](N)C(=O)O SC-10204 [2,0,0,0,0,0|1,0,0]=3 81 B6R0.3 N[C@@H](CCl)C(=O)O SC-21241 [2,0,0,0,0,0|1,0,0]=3 82 B6R0.3 N[C@@H](CS)C(=O)O SC-09429 [2,0,0,0,0,0|1,0,0]=3 83 B6R0.3 [C@H](O)(CN)C(=O)O SC-18368 [2,0,0,0,0,0|2,0,0]=4 84 B8R0.3 C#CCC(N)C(=O)OC SC-32576 [1,1,0,0,0,0|0,0,2]=4 85 B8R0.3 C=CC[C@@H](N)C(=O)OC SC-69286 [1,1,0,0,0,0|0,0,2]=4 86 B8R0.8 CCCCC(Br)C(=O)Cl SC-66293 [1,1,0,0,0,0|2,0,0]=4 87 B8R0.8 CCCCC(C)C(=O)Cl SC-40559 [1,1,0,0,0,0|2,0,0]=4 88 B8R0.8 CCOC[C@H](N)C(=O)O SC-68756 [1,1,0,0,0,0|0,0,0]=2 89 B8R0.8 COCC[C@@H](N)C(=O)O SC-49310 [1,1,0,0,0,0|0,0,0]=2 90 B8R0.8 CSCC[C@H](N)C(=O)O SC-09744 [1,1,0,0,0,0|0,0,0]=2 91 B8R0.8 NCCC[C@H](N)C(=O)O SC-10386 [1,1,0,0,0,0|0,0,0]=2 92 B8R0.15 C=C[C@@H](CCC)C(=O)O SC-31733 [1,1,0,0,0,0|1,0,0]=3 93 B8R0.15 C=C[C@H](CCC)C(=O)O SC-32017 [1,1,0,0,0,0|1,0,0]=3 94 B8R0.9 CC(C)CCC(=O)NN SC-59735 [1,1,0,0,0,0|1,0,0]=3 95 B8R0.9 NCC(=O)CCC(=O)O SC-52394 [1,1,0,0,0,0|1,0,1]=4 96 B8R0.29 CC(F)(F)CCC(=O)O SC-34612 [1,1,0,0,0,0|1,0,0]=3 97 B8R0.18 CC(C)[C@@H](CN)C(=O)O SC-A1204 [0,1,0,0,1,0|0,0,0]=2 98 B8R0.27 CC(C)(O)[C@H](N)C(=O)O SC-58234 [0,1,0,0,1,0|0,0,0]=2 99 B10R0.82 COC(=O)CCC(N)C(=O)O SC-51054 [0,1,0,0,0,1|1,0,1]=4 100 B10R0.92 NC(CCC(F)(F)F)C(=O)O SC-69616 [0,1,0,0,0,1|2,0,0]=4 101 B10R0.31 CC(C)(C)CC(N)CC(N)=O SC-59259 [0,1,0,0,0,1|1,0,0]=3 102 B10R0.70 CC(C)CC(CN)CC(=O)O SC-27419 [0,1,0,0,0,1|0,0,0]=2 103 B10R0.32 CCOC(=O)C(=O)CC(C)C SC-28952 [0,2,0,0,0,0|1,0,1]=4 104 B10R0.46 COC(=O)C[C@H](N)C(=O)OC SC-09421 [0,2,0,0,0,0|1,0,1]=4 105 B10R0.26 [C@H](N)(CS(=O)CC=C)C(=O)O SC-20518 [0,2,0,0,0,0|2,0,0]=4 106 B8R1.4 CC1CCCC(N)C1 SC-22240 [1,0,0,1,0,0|1,0,1]=4 107 B8R1.5 CC1CCCNC1=O SC-53234 [1,0,0,1,0,0|2,0,0]=4 108 B8R1.5 NC1CCCCC1=O SC-45445 [1,0,0,1,0,0|1,0,0]=3 109 B8R1.5 NC1CCONC1=O SC-25333 [1,0,0,1,0,0|2,0,0]=4 110 B8R1.5 NN1CCCCC1=O SC-21321 [1,0,0,1,0,0|2,0,0]=4 111 B8R1.5 N[C@@H]1CCCC[C@@H]1O SC-26520 [1,0,0,1,0,0|1,0,1]=4 112 B8R1.7 CC(=O)C1CCCC1 SC-34558 [1,0,0,1,0,0|2,0,0]=4 113 B8R1.7 NC(=O)[C@H]1CCCN1 SC-09817 [1,0,0,1,0,0|1,0,0]=3 114 B8R1.7 O=C(O)C1C=CCN1 SC-50874 [1,0,0,1,0,0|0,0,2]=4 115 B8R1.7 O=C(O)[C@@H]1C=CCN1 SC-21522 [1,0,0,1,0,0|0,0,2]=4 116 B8R1.7 O=C(O)[C@H]1C=CCN1 SC-52280 [1,0,0,1,0,0|0,0,2]=4 117 B8R1.7 O=C(O)[C@H]1CCOC1 SC-25181 [1,0,0,1,0,0|2,0,0]=4 118 B8R1.7 OC(=S)[C@H]1CCCO1 SC-28168 [1,0,0,1,0,0|1,1,0]=4 119 B8R1.7 [C@@H]1(C(N)=O)CCCN1 SC-09818 [1,0,0,1,0,0|1,0,0]=3 120 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 SC-70419 [1,0,0,1,0,0|2,0,0]=4 121 B8R1.23 O=C(O)[C@H]1C[C@H](O)C1 SC-96294 [1,0,0,1,0,0|2,0,0]=4 122 B8R1.23 O=C1CC(C(=O)O)N1 SC-51258 [1,0,0,1,0,0|1,0,1]=4 123 B8R1.23 [C@@H]1(C(=O)O)CC(=O)N1 SC-15020 [1,0,0,1,0,0|1,0,1]=4 124 B8R1.3 CC1CCC(=O)CC1 SC-27685 [1,0,0,1,0,0|1,0,0]=3 125 B8R1.3 CC1CCC(=S)CC1 SC-42109 [1,0,0,1,0,0|1,1,0]=4 126 B8R1.3 O=C1CC[C@@H](O)CN1 SC-69872 [1,0,0,1,0,0|2,0,0]=4 127 B8R1.3 O=C1CC[C@H](O)CN1 SC-69873 [1,0,0,1,0,0|2,0,0]=4 128 B8R1.35 O=C(O)\C=C\C1CC1 SC-39438 [1,0,0,1,0,0|0,0,2]=4 129 B8R1.77 [C@H]1(C(N)=O)CC1(C)C SC-06657 [1,0,0,1,0,0|1,0,0]=3 130 B8R1.50 O=C1OCC(O)C1O SC-01371 [0,0,0,1,1,0|2,0,0]=4 131 B10R1.13 CN1CCC(C(=O)O)CC1 SC-26675 [0,0,0,1,0,1|2,0,0]=4 132 B10R1.13 O=C(O)[C@@H]1CC[C@@H](O)CN1 SC-51226 [0,0,0,1,0,1|1,0,0]=3 133 B10R1.13 O=C(O)[C@H]1CC[C@@H](O)CC1 SC-51087 [0,0,0,1,0,1|2,0,0]=4 134 B10R1.13 O=C1CNC(C(=O)O)CN1 SC-47913 [0,0,0,1,0,1|1,0,1]=4 135 B10R1.359 CC1(C)OCC(C(=O)O)O1 SC-85323 [0,0,0,1,0,1|1,0,0]=3 136 B10R1.59 NC1CS(=O)CC1C(=O)O SC-29867 [0,0,0,1,0,1|2,0,0]=4 137 B10R1.329 CC1(C)CC(=O)C=C(N)C1 SC-13256 [0,0,0,1,0,1|1,0,1]=4 138 B10R1.64 CC(C)CC1CCNC1=O SC-26336 [0,1,0,1,0,0|2,0,0]=4 139 B10R1.113 CC1CCCC(C(=O)O)C1 SC-52381 [0,1,0,1,0,0|1,0,0]=3 140 B10R1.113 O=C(O)C1CNCC(O)C1 SC-26985 [0,1,0,1,0,0|1,0,0]=3 141 B10R1.113 O=C(O)C1CNCC(O)C1 SC-51267 [0,1,0,1,0,0|1,0,0]=3 142 B10R1.31 N#CC1CNC(C(=O)O)C1 SC-29107 [0,1,0,1,0,0|0,0,1]=3 143 B10R1.204 C=C(CC1CCC1)C(=O)O SC-31103 [0,1,0,1,0,0|1,0,1]=4 144 B10R2.357 O=C(O)C1CC2CC2C1 SC-25088 [0,0,0,2,0,0|1,0,0]=3 145 B10R2.357 [C@H]12C[C@H]1C[C@@H](C(N)=O)N2 SC-84318 [0,0,0,2,0,0|1,0,0]=3 146 B8R0.28 C=C(C)CCCC(=O)O SC-31519 [1,0,0,0,0,1|0,0,2]=4