0 B7R0.5 CCCC(=O)C(=O)[O-] 20956 [0,0,0,0,0,0|2,1,1]=4 1 B7R0.5 CCOC(=O)C(C)=O 21912 [0,0,0,0,0,0|0,1,1]=2 2 B7R0.5 CCOC(=O)C(C)N 06028 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.5 CCOC(=O)C(C)O 27780 [0,0,0,0,0,0|0,1,0]=1 4 B7R0.5 CCOC(=O)C(F)Br 24578 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.5 CCOC(=O)C(F)F 27362 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.5 CCOC(=O)[C@@H](C)N 12380 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.5 CCOC(=O)[C@H](C)N 03015 [0,0,0,0,0,0|1,0,0]=1 8 B7R0.5 CNCC(=O)N(C)C 06367 [0,0,0,0,0,0|4,0,0]=4 9 B6R0.1 C#CC(=O)OCC 24547 [1,0,0,0,0,0|0,0,2]=3 10 B6R0.1 CCOC(=O)CN 03073 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.1 CCO\C(C)=N\O 31305 [1,0,0,0,0,0|2,1,0]=4 12 B6R0.1 CNCC(=O)OC 03135 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.1 COC(=O)CCBr 06991 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.1 COC(=O)CCN 04408 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.3 CCC(=O)C(=O)[O-] 00470 [1,0,0,0,0,0|1,1,1]=4 16 B6R0.3 CN(C)C(=O)CN 06069 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.3 CN(C)C(=O)CN 14018 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.3 CNC(=O)[C@H](C)N 05833 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.3 COC(=N)C(C)C 24297 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.3 COC(=O)C(C)N 06029 [1,0,0,0,0,0|1,0,0]=2 21 B6R0.3 COC(=O)[C@@H](C)N 03016 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.3 COC(=O)[C@H](C)N 02890 [1,0,0,0,0,0|1,0,0]=2 23 B6R0.3 COC(C)C(C)O 14429 [1,0,0,0,0,0|1,1,1]=4 24 B6R0.4 CCCNC(C)C 22381 [1,0,0,0,0,0|3,0,0]=4 25 B8R0.3 CCOC(=O)C(Cl)CCl 22575 [0,1,0,0,0,0|1,0,0]=2 26 B8R0.3 CCOC(=O)C(O)CC 21169 [0,1,0,0,0,0|0,1,0]=2 27 B8R0.3 CCOC(=O)[C@@H](N)CO 06691 [0,1,0,0,0,0|1,0,0]=2 28 B8R0.3 CCOC(=O)[C@@H](N)CS 00628 [0,1,0,0,0,0|1,0,0]=2 29 B8R0.3 CCOC(=O)[C@H](N)CO 12430 [0,1,0,0,0,0|1,0,0]=2 30 B8R0.3 CCOC(=O)[C@H](N)CS 29770 [0,1,0,0,0,0|1,0,0]=2 31 B8R0.8 C=CCOC(=O)[C@H](C)N 14011 [0,1,0,0,0,0|1,0,1]=3 32 B8R0.8 CN(C)C(=O)CCCCl 24320 [0,1,0,0,0,0|3,0,0]=4 33 B8R0.14 CCOC(=O)C(C)(C)N 14868 [0,1,0,0,0,0|1,0,0]=2 34 B8R0.14 CCOC(=O)C(F)(F)F 14092 [0,1,0,0,0,0|2,0,0]=3 35 B8R0.14 CCSC(=O)C(F)(F)F 02314 [0,1,0,0,0,0|2,1,0]=4 36 B8R0.23 CC(C)OC(=O)[C@H](C)N 14881 [0,1,0,0,0,0|1,0,0]=2 37 B8R1.5 O=C1CCCCC1=O 02296 [0,0,0,1,0,0|1,1,1]=4 38 B8R0.5 CCOC(=O)CC(=N)N 23786 [0,0,0,0,0,1|2,0,1]=4 39 B8R0.5 CCOC(=O)CC(C)O 22039 [0,0,0,0,0,1|0,1,0]=2 40 B5R0.1 CC(=O)NCO 02319 [2,0,0,0,0,0|2,0,0]=4 41 B5R0.1 CCOC(C)=O 00757 [2,0,0,0,0,0|0,0,0]=2 42 B5R0.1 CCOC(C)=O 30066 [2,0,0,0,0,0|0,0,0]=2 43 B5R0.1 CCOC(N)=O 27154 [2,0,0,0,0,0|1,0,0]=3 44 B5R0.3 CCN(C)CC 22533 [2,0,0,0,0,0|2,0,0]=4 45 B5R0.3 CNC(=O)CN 03070 [2,0,0,0,0,0|2,0,0]=4 46 B5R0.3 CNC(=O)NC 02542 [2,0,0,0,0,0|2,0,0]=4 47 B5R0.3 COC(=O)CBr 14023 [2,0,0,0,0,0|1,0,0]=3 48 B5R0.3 COC(=O)CN 03074 [2,0,0,0,0,0|1,0,0]=3 49 B5R0.5 CC(=O)C(=O)O 01522 [2,0,0,0,0,0|0,1,1]=4 50 B5R0.5 CC(=O)C(C)O 02002 [2,0,0,0,0,0|0,1,0]=3 51 B5R0.5 CC(=O)N(C)C 02302 [2,0,0,0,0,0|2,0,0]=4 52 B5R0.5 CC(Br)C(=O)O 24474 [2,0,0,0,0,0|1,0,0]=3 53 B5R0.5 CC(N)C(=O)O 00017 [2,0,0,0,0,0|1,0,0]=3 54 B5R0.5 CC(O)C(=O)O 32027 [2,0,0,0,0,0|0,1,0]=3 55 B5R0.5 CC(O)C(=O)[O-] 01614 [2,0,0,0,0,0|0,1,1]=4 56 B5R0.5 CC(O)C(=O)[O-] 26499 [2,0,0,0,0,0|0,1,1]=4 57 B5R0.5 C[C@@H](Cl)C(=O)O 09842 [2,0,0,0,0,0|1,0,0]=3 58 B5R0.5 C[C@@H](N)C(=O)O 00016 [2,0,0,0,0,0|1,0,0]=3 59 B5R0.5 C[C@@H](N)C(=O)O 00221 [2,0,0,0,0,0|1,0,0]=3 60 B5R0.5 C[C@@H](N)C(N)=O 03011 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.5 C[C@@H](O)C(=O)O 08023 [2,0,0,0,0,0|0,1,0]=3 62 B5R0.5 C[C@H](Cl)C(=O)O 09905 [2,0,0,0,0,0|1,0,0]=3 63 B5R0.5 C[C@H](N)C(=O)O 00019 [2,0,0,0,0,0|1,0,0]=3 64 B5R0.5 C[C@H](N)C(=O)O 26711 [2,0,0,0,0,0|1,0,0]=3 65 B5R0.5 C[C@H](N)C(=O)O 26712 [2,0,0,0,0,0|1,0,0]=3 66 B5R0.5 C[C@H](N)C(N)=O 03010 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.5 C[C@H](N)C(N)=O 05831 [2,0,0,0,0,0|2,0,0]=4 68 B5R0.5 C[C@H](N)C(N)=O 05832 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.5 C[C@H](O)C(=O)O 21919 [2,0,0,0,0,0|0,1,0]=3 70 B5R0.5 C[C@H](O)C(=O)[O-] 00420 [2,0,0,0,0,0|0,1,1]=4 71 B5R0.5 O=C(O)C(Cl)Cl 00504 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.5 O=C(O)C(F)F 24475 [2,0,0,0,0,0|2,0,0]=4 73 B7R0.2 CC(C)OC(=O)CN 12060 [1,1,0,0,0,0|1,0,0]=3 74 B7R0.2 CCC(=O)\C=C(/C)O 24068 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.3 COC(=O)CCCBr 27605 [1,1,0,0,0,0|2,0,0]=4 76 B7R0.3 COC(=O)CCCN 31340 [1,1,0,0,0,0|2,0,0]=4 77 B7R0.7 CCOC(=O)C=[N+]=[N-] 31540 [1,1,0,0,0,0|1,0,1]=4 78 B7R0.7 CCOC(=O)CCBr 26742 [1,1,0,0,0,0|0,0,0]=2 79 B7R0.7 CCOC(=O)CCN 06221 [1,1,0,0,0,0|0,0,0]=2 80 B7R0.7 CCOC(=O)CNC 12102 [1,1,0,0,0,0|0,0,0]=2 81 B7R0.7 CCO[PH](=O)OCC 12722 [1,1,0,0,0,0|1,0,0]=3 82 B7R0.7 O=C(CCO)CCO 18449 [1,1,0,0,0,0|2,0,0]=4 83 B7R0.14 COC(=O)C(C)(C)N 14869 [1,1,0,0,0,0|1,0,0]=3 84 B7R0.14 COC(=O)C(C)(C)O 22014 [1,1,0,0,0,0|0,1,0]=3 85 B9R0.4 CC(C)NC(=O)NCCN 23941 [0,1,0,0,0,1|2,0,0]=4 86 B9R0.6 CCOC(=O)C(C)C(C)=O 21577 [0,1,0,0,0,1|0,1,1]=4 87 B9R0.6 CCOC(=O)[C@@H](N)C(C)C 06268 [0,1,0,0,0,1|1,0,0]=3 88 B9R0.6 CCOC(=O)[C@H](N)C(C)C 06611 [0,1,0,0,0,1|1,0,0]=3 89 B9R0.53 C\C(N)=C\C(=O)OC(C)C 17189 [0,1,0,0,0,1|1,0,1]=4 90 B9R0.35 CCC[C@H](N)C(=O)OCC 16306 [0,2,0,0,0,0|1,0,0]=3 91 B9R0.35 CCOC(=O)C(=O)OCC 27207 [0,2,0,0,0,0|0,1,1]=4 92 B9R0.35 CCOC(=O)C(Br)CCBr 17964 [0,2,0,0,0,0|1,0,0]=3 93 B9R0.57 C[C@@H](N)C(=O)OC(C)(C)C 03269 [0,2,0,0,0,0|1,0,0]=3 94 B9R0.57 C[C@H](N)C(=O)OC(C)(C)C 03014 [0,2,0,0,0,0|1,0,0]=3 95 B7R1.2 O=C1CCC(=O)O1 02106 [1,0,0,1,0,0|1,0,1]=4 96 B7R1.3 O=C1C=CCCC1 31546 [1,0,0,1,0,0|1,0,1]=4 97 B7R1.3 O=C1CCCNC1 14263 [1,0,0,1,0,0|2,0,0]=4 98 B7R1.3 O=C1CCCOC1 19383 [1,0,0,1,0,0|1,1,0]=4 99 B7R1.3 O=C1CCOCC1 16995 [1,0,0,1,0,0|2,0,0]=4 100 B7R1.4 CC1OCCC1=O 29783 [1,0,0,1,0,0|2,0,0]=4 101 B7R1.4 CN1CCCC1=O 00741 [1,0,0,1,0,0|2,0,0]=4 102 B7R1.4 CN1CCCC1=O 30063 [1,0,0,1,0,0|2,0,0]=4 103 B9R1.66 CC1(O)CCOC(=O)C1 21625 [0,0,0,1,0,1|0,1,0]=3 104 B9R1.3 CC1CCCC(C)C1=O 22403 [0,1,0,1,0,0|2,0,0]=4 105 B9R1.74 CCOC(=O)C1(N)CC1 06699 [0,1,0,1,0,0|1,0,0]=3 106 B9R0.48 CCOC(=O)CCC(C)C 22392 [0,0,0,0,0,2|1,0,0]=3 107 B9R0.48 CCOC(=O)CNC(C)=O 11795 [0,0,0,0,0,2|0,1,1]=4