0 B8R0.2 CCC(C)C(N)C(=O)O SC-09608 [0,0,0,0,0,0|0,0,0]=0 1 B8R0.2 CON(C)C(=O)C(=O)O SC-32952 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.2 [C@H](C)(CC)[C@@H](N)C(=O)O SC-09606 [0,0,0,0,0,0|0,0,0]=0 3 B7R0.2 CCC(O)CC(C)O SC-95923 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.5 C#CCC(N)C(=O)O SC-70414 [1,0,0,0,0,0|0,0,2]=3 5 B7R0.5 C=CCC(N)C(=O)O SC-14116 [1,0,0,0,0,0|0,0,2]=3 6 B7R0.5 CCC[C@@H](C)C(=O)O SC-43566 [1,0,0,0,0,0|1,0,0]=2 7 B7R0.5 CCC[C@H](C)C(=O)O SC-67603 [1,0,0,0,0,0|1,0,0]=2 8 B7R0.5 CCC[C@H](O)C(=O)O SC-21948 [1,0,0,0,0,0|1,0,0]=2 9 B7R0.5 CC\C=C(/C)C(=O)O SC-62297 [1,0,0,0,0,0|1,0,2]=4 10 B7R0.5 COCC(N)C(=O)O SC-43930 [1,0,0,0,0,0|1,0,0]=2 11 B7R0.5 NCCC(O)C(=O)O SC-16245 [1,0,0,0,0,0|2,0,0]=3 12 B7R0.10 CCC(C)C(C)NN SC-38614 [1,0,0,0,0,0|3,0,0]=4 13 B7R0.16 CC(C)C(O)C(=O)O SC-08874 [1,0,0,0,0,0|1,0,0]=2 14 B7R0.16 CC(N)C(N)C(=O)O SC-10139 [1,0,0,0,0,0|1,0,0]=2 15 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O SC-09895 [1,0,0,0,0,0|2,0,0]=3 16 B7R0.16 C[C@H](N)[C@H](N)C(=O)O SC-10141 [1,0,0,0,0,0|1,0,0]=2 17 B7R0.16 [C@@H](Cl)(C(=O)O)C(C)C SC-03021 [1,0,0,0,0,0|1,0,0]=2 18 B9R0.6 CCCC(C)C(N)C(=O)O SC-45629 [0,1,0,0,0,0|0,0,0]=1 19 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC SC-09632 [0,1,0,0,0,0|0,0,0]=1 20 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(=O)O SC-48910 [0,1,0,0,0,0|1,0,0]=2 21 B9R0.79 NC(C(=O)O)C(N)C(=O)O SC-10250 [0,1,0,0,0,0|2,0,1]=4 22 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 23 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 24 B9R1.41 CN1CCC[C@@H]1C(=O)O SC-21501 [0,0,0,1,0,0|2,0,0]=3 25 B9R1.41 CN1CCC[C@@H]1C(=O)O SC-28867 [0,0,0,1,0,0|2,0,0]=3 26 B9R1.41 CN1CCC[C@@H]1C(=O)O SC-52270 [0,0,0,1,0,0|2,0,0]=3 27 B9R1.41 CN1CCC[C@H]1C(=O)O SC-23602 [0,0,0,1,0,0|2,0,0]=3 28 B9R1.41 NC1CCCC1C(=O)O SC-29667 [0,0,0,1,0,0|2,0,0]=3 29 B9R1.41 NC1CCNC1C(=O)O SC-49345 [0,0,0,1,0,0|1,0,0]=2 30 B9R1.41 NC1CCSC1C(=O)O SC-29866 [0,0,0,1,0,0|2,0,0]=3 31 B9R1.41 NC1CSCC1C(=O)O SC-30185 [0,0,0,1,0,0|3,0,0]=4 32 B9R1.41 O=C(O)C1CCCC1=O SC-53677 [0,0,0,1,0,0|2,0,1]=4 33 B9R1.93 C=CC1CC1(N)C(=O)O SC-69330 [0,0,0,1,0,0|0,0,2]=3 34 B9R1.93 C=CC1CC1(N)C(=O)O SC-70890 [0,0,0,1,0,0|0,0,2]=3 35 B9R0.23 COC(=O)[C@H](N)CC(=O)O SC-65762 [0,0,0,0,0,1|2,0,1]=4 36 B6R0.1 CCCC(O)CO SC-65083 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.1 CSCC(N)CO SC-69757 [2,0,0,0,0,0|1,0,1]=4 38 B6R0.2 C=C(C)CC(=O)O SC-31698 [2,0,0,0,0,0|0,0,2]=4 39 B6R0.2 CC(C)CC(=N)N SC-40541 [2,0,0,0,0,0|2,0,0]=4 40 B6R0.2 CC(O)CC(=O)[O-] SC-85388 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.2 CN(C)CC(=O)O SC-09555 [2,0,0,0,0,0|1,0,0]=3 42 B6R0.2 CN(C)CC(=O)O SC-51828 [2,0,0,0,0,0|1,0,0]=3 43 B6R0.2 [C@@H](C)(N)CC(=O)O SC-26546 [2,0,0,0,0,0|1,0,0]=3 44 B6R0.4 CCCCB(O)O SC-04512 [2,0,0,0,0,0|1,0,1]=4 45 B6R0.4 CCCOC(=O)Cl SC-19101 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.4 N#CCCC(=O)O SC-49854 [2,0,0,0,0,0|1,0,1]=4 47 B6R0.4 NC(=O)CCCO SC-12258 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.4 O=C(O)CCCBr SC-02994 [2,0,0,0,0,0|1,0,0]=3 49 B6R0.3 C=CC(N)C(=O)O SC-83691 [2,0,0,0,0,0|0,0,2]=4 50 B6R0.3 CCC(C)C(=N)N SC-40567 [2,0,0,0,0,0|1,0,1]=4 51 B6R0.3 CCC(C)C(=O)O SC-22738 [2,0,0,0,0,0|1,0,0]=3 52 B6R0.3 CCC(Cl)C(=O)O SC-96228 [2,0,0,0,0,0|1,0,0]=3 53 B6R0.3 CCC(O)C(=O)O SC-88990 [2,0,0,0,0,0|1,0,0]=3 54 B6R0.3 CC[C@@H](Cl)C(=O)O SC-52915 [2,0,0,0,0,0|1,0,0]=3 55 B6R0.3 C[C@H](O)[C@@H](N)CO SC-54023 [2,0,0,0,0,0|1,0,1]=4 56 B6R0.3 NC(=O)C(N)CO SC-53653 [2,0,0,0,0,0|2,0,0]=4 57 B6R0.3 NC[C@H](N)C(=O)O SC-10204 [2,0,0,0,0,0|1,0,0]=3 58 B6R0.3 N[C@@H](CCl)C(=O)O SC-21241 [2,0,0,0,0,0|1,0,0]=3 59 B6R0.3 N[C@@H](CS)C(=O)O SC-09429 [2,0,0,0,0,0|1,0,0]=3 60 B6R0.3 [C@H](O)(CN)C(=O)O SC-18368 [2,0,0,0,0,0|2,0,0]=4 61 B8R0.19 COC(=O)CC(O)CN SC-35083 [1,1,0,0,0,0|2,0,0]=4 62 B8R0.34 CCC(C)(C)OC(C)=O SC-87598 [1,1,0,0,0,0|2,0,0]=4 63 B8R0.3 C#CCC(N)C(=O)OC SC-32576 [1,1,0,0,0,0|0,0,2]=4 64 B8R0.3 C=CC[C@@H](N)C(=O)OC SC-69286 [1,1,0,0,0,0|0,0,2]=4 65 B8R0.8 CCCCC(Br)C(=O)Cl SC-66293 [1,1,0,0,0,0|2,0,0]=4 66 B8R0.8 CCCCC(C)C(=O)Cl SC-40559 [1,1,0,0,0,0|2,0,0]=4 67 B8R0.8 CCOC[C@H](N)C(=O)O SC-68756 [1,1,0,0,0,0|0,0,0]=2 68 B8R0.8 COCC[C@@H](N)C(=O)O SC-49310 [1,1,0,0,0,0|0,0,0]=2 69 B8R0.8 CSCC[C@H](N)C(=O)O SC-09744 [1,1,0,0,0,0|0,0,0]=2 70 B8R0.8 NCCC[C@H](N)C(=O)O SC-10386 [1,1,0,0,0,0|0,0,0]=2 71 B8R0.15 C=C[C@@H](CCC)C(=O)O SC-31733 [1,1,0,0,0,0|1,0,0]=3 72 B8R0.15 C=C[C@H](CCC)C(=O)O SC-32017 [1,1,0,0,0,0|1,0,0]=3 73 B8R0.18 CC(C)[C@@H](CN)C(=O)O SC-A1204 [1,1,0,0,0,0|0,0,0]=2 74 B8R0.27 CC(C)(O)[C@H](N)C(=O)O SC-58234 [1,1,0,0,0,0|0,0,0]=2 75 B10R0.32 CCCC(C)C(N)CC(=O)O SC-59362 [0,1,0,0,0,1|0,0,0]=2 76 B10R0.35 CCOC(=O)C(N)C(O)CC SC-42001 [0,2,0,0,0,0|1,0,0]=3 77 B10R0.35 CCOC(=O)[C@@H](N)[C@@H](C)CC SC-26104 [0,2,0,0,0,0|0,0,0]=2 78 B10R0.35 CCOC(=O)[C@@H](N)[C@@H](C)CC SC-42106 [0,2,0,0,0,0|0,0,0]=2 79 B8R1.1 O=C1N[C@H](CO)CO1 SC-33358 [1,0,0,1,0,0|2,0,0]=4 80 B8R1.4 C[C@H]1CCCC(=O)N1 SC-51761 [1,0,0,1,0,0|2,0,0]=4 81 B8R1.34 O=C(O)C=C1CCC1 SC-67620 [1,0,0,1,0,0|0,0,2]=4 82 B8R1.5 CC1CCCNC1=O SC-53234 [1,0,0,1,0,0|2,0,0]=4 83 B8R1.5 NC1CCCCC1=O SC-45445 [1,0,0,1,0,0|1,0,0]=3 84 B8R1.5 NC1CCONC1=O SC-25333 [1,0,0,1,0,0|2,0,0]=4 85 B8R1.5 NN1CCCCC1=O SC-21321 [1,0,0,1,0,0|2,0,0]=4 86 B8R1.5 N[C@@H]1CCCC[C@@H]1O SC-26520 [1,0,0,1,0,0|1,0,1]=4 87 B8R1.7 CC(=O)C1CCCC1 SC-34558 [1,0,0,1,0,0|2,0,0]=4 88 B8R1.7 NC(=O)[C@H]1CCCN1 SC-09817 [1,0,0,1,0,0|1,0,0]=3 89 B8R1.7 O=C(O)C1C=CCN1 SC-50874 [1,0,0,1,0,0|0,0,2]=4 90 B8R1.7 O=C(O)[C@@H]1C=CCN1 SC-21522 [1,0,0,1,0,0|0,0,2]=4 91 B8R1.7 O=C(O)[C@H]1C=CCN1 SC-52280 [1,0,0,1,0,0|0,0,2]=4 92 B8R1.7 O=C(O)[C@H]1CCOC1 SC-25181 [1,0,0,1,0,0|2,0,0]=4 93 B8R1.7 OC(=S)[C@H]1CCCO1 SC-28168 [1,0,0,1,0,0|1,1,0]=4 94 B8R1.7 [C@@H]1(C(N)=O)CCCN1 SC-09818 [1,0,0,1,0,0|1,0,0]=3 95 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 SC-70419 [1,0,0,1,0,0|2,0,0]=4 96 B8R1.23 O=C(O)[C@H]1C[C@H](O)C1 SC-96294 [1,0,0,1,0,0|2,0,0]=4 97 B8R1.23 O=C1CC(C(=O)O)N1 SC-51258 [1,0,0,1,0,0|1,0,1]=4 98 B8R1.23 [C@@H]1(C(=O)O)CC(=O)N1 SC-15020 [1,0,0,1,0,0|1,0,1]=4 99 B8R1.38 N\C(=N/O)C1CCC1 SC-29588 [1,0,0,1,0,0|1,0,1]=4 100 B8R1.77 [C@H]1(C(N)=O)CC1(C)C SC-06657 [1,0,0,1,0,0|2,0,0]=4 101 B10R1.31 N#CC1CNC(C(=O)O)C1 SC-29107 [0,0,0,1,0,1|1,0,1]=4 102 B10R1.113 CC1CCCC(C(=O)O)C1 SC-52381 [0,0,0,1,0,1|1,0,0]=3 103 B10R1.204 C=C(CC1CCC1)C(=O)O SC-31103 [0,0,0,1,0,1|1,0,1]=4 104 B10R1.23 NC(C(=O)O)C1CCCC1 SC-51785 [0,1,0,1,0,0|0,0,0]=2 105 B10R1.23 NC(C(=O)O)C1CCOC1 SC-12429 [0,1,0,1,0,0|0,0,0]=2 106 B10R1.61 CN1CCCCC1C(=O)O SC-68670 [0,1,0,1,0,0|2,0,0]=4 107 B10R1.61 CN1CCNCC1C(=O)O SC-52099 [0,1,0,1,0,0|1,0,0]=3 108 B10R1.61 O=C(O)C1CCCCC1O SC-22272 [0,1,0,1,0,0|2,0,0]=4 109 B10R1.149 COC(=O)C1CCCC1N SC-26400 [0,1,0,1,0,0|2,0,0]=4 110 B10R1.149 COC(=O)C1CCCC1O SC-43818 [0,1,0,1,0,0|2,0,0]=4 111 B10R1.182 COC(=O)C(N)C1COC1 SC-74457 [0,1,0,1,0,0|1,0,0]=3 112 B10R1.192 NC1CCS(=O)C1C(=O)O SC-30433 [0,1,0,1,0,0|2,0,0]=4 113 B10R1.128 CN1(C)CCC[C@H]1C(=O)O SC-20792 [0,1,0,1,0,0|2,0,0]=4