0 B8R1.4 CC1=CC(=O)CCC1 26783 [0,0,0,0,0,0|0,0,0]=0 1 B8R1.4 CC1=CC(Br)=CC=N1 17038 [0,0,0,0,0,0|2,0,2]=4 2 B8R1.4 CC1=CC(Br)=NC=C1 27873 [0,0,0,0,0,0|2,0,2]=4 3 B8R1.4 CC1=CC(N)=CC=N1 28156 [0,0,0,0,0,0|2,0,2]=4 4 B8R1.4 CC1=CC(O)=CC=C1 03571 [0,0,0,0,0,0|0,0,4]=4 5 B8R1.4 CC1=CC(O)=CN=C1 28367 [0,0,0,0,0,0|1,0,3]=4 6 B8R1.4 CC1=CC=CC(=O)N1 28328 [0,0,0,0,0,0|1,0,3]=4 7 B8R1.4 CC1=CC=CC(F)=C1 30020 [0,0,0,0,0,0|1,0,3]=4 8 B8R1.4 CC1=CC=CC(I)=C1 26769 [0,0,0,0,0,0|1,0,3]=4 9 B8R1.4 CC1=CC=NC(O)=C1 27954 [0,0,0,0,0,0|1,0,3]=4 10 B8R1.4 CC1=CN=CC(Br)=C1 17060 [0,0,0,0,0,0|2,0,2]=4 11 B8R1.4 CC1=CN=CC(C)=C1 27053 [0,0,0,0,0,0|2,0,2]=4 12 B8R1.4 CC1=CN=CC(Cl)=C1 28865 [0,0,0,0,0,0|2,0,2]=4 13 B8R1.4 CC1=CN=CC(F)=C1 17150 [0,0,0,0,0,0|2,0,2]=4 14 B8R1.4 CC1=CN=CC(N)=C1 17044 [0,0,0,0,0,0|2,0,2]=4 15 B8R1.4 CC1=CN=CC(N)=C1 29247 [0,0,0,0,0,0|2,0,2]=4 16 B8R1.4 CC1=CN=NC(=O)C1 26419 [0,0,0,0,0,0|2,0,2]=4 17 B8R1.4 CC1=CN=NC(Cl)=C1 26294 [0,0,0,0,0,0|3,0,1]=4 18 B8R1.4 CC1=NC=CC(Cl)=C1 27551 [0,0,0,0,0,0|2,0,2]=4 19 B8R1.4 C[C@H]1CCC[C@@H](C)N1 27784 [0,0,0,0,0,0|2,0,2]=4 20 B8R1.4 O=C1C=C(Br)C=CN1 29326 [0,0,0,0,0,0|2,0,2]=4 21 B8R1.4 O=C1CCCC(=O)C1 24452 [0,0,0,0,0,0|1,0,1]=2 22 B8R1.4 O=C1COCC(=O)N1 23453 [0,0,0,0,0,0|3,0,0]=3 23 B7R1.3 CC1=CC=CC=C1 01740 [1,0,0,0,0,0|0,0,3]=4 24 B7R1.3 CC1=CC=CC=C1 30234 [1,0,0,0,0,0|0,0,3]=4 25 B7R1.3 CC1=CC=CN=C1 27052 [1,0,0,0,0,0|1,0,2]=4 26 B7R1.3 CC1=CC=NC=C1 29179 [1,0,0,0,0,0|1,0,2]=4 27 B7R1.3 CC1=NC=CC=C1 27038 [1,0,0,0,0,0|1,0,2]=4 28 B7R1.3 CC1CCCCN1 24503 [1,0,0,0,0,0|1,0,2]=4 29 B7R1.3 CN1CCCCC1 27069 [1,0,0,0,0,0|1,0,2]=4 30 B7R1.3 O=C1C=CCCC1 31546 [1,0,0,0,0,0|0,0,0]=1 31 B7R1.3 O=C1C=CNC=N1 27537 [1,0,0,0,0,0|2,0,1]=4 32 B7R1.3 O=C1CCCNC1 14263 [1,0,0,0,0,0|1,0,1]=3 33 B7R1.3 O=C1CCCOC1 19383 [1,0,0,0,0,0|1,0,1]=3 34 B7R1.3 O=C1CCOCC1 16995 [1,0,0,0,0,0|1,0,2]=4 35 B9R1.3 CC1CCCC(C)C1=O 22403 [0,1,0,0,0,0|1,0,2]=4 36 B9R1.3 CN1CCCN(C)C1=O 29930 [0,1,0,0,0,0|3,0,0]=4 37 B9R1.66 CC1(O)CCOC(=O)C1 21625 [0,1,0,0,0,0|1,0,2]=4 38 B7R0.2 CC(=O)\C=C(\C)O[Rh] 27231 [0,0,1,0,0,0|2,0,0]=3 39 B7R0.2 CC(C)OC(=O)CN 12060 [0,0,1,0,0,0|2,0,1]=4 40 B7R0.2 CCC(=O)\C=C(/C)O 24068 [0,0,1,0,0,0|1,0,0]=2 41 B7R0.2 COC(=O)\C=C(/C)N 27821 [0,0,1,0,0,0|2,0,0]=3 42 B7R0.4 CN(C)CCCC=O 18994 [0,0,1,0,0,0|1,0,1]=3 43 B7R0.4 CNCCCC(=O)O 06613 [0,0,1,0,0,0|2,0,0]=3 44 B7R0.4 NCCCCC(=O)O 06917 [0,0,1,0,0,0|2,0,1]=4 45 B7R0.4 NCCCCC(=O)O 21636 [0,0,1,0,0,0|2,0,1]=4 46 B7R0.4 O=C(Cl)CCCCBr 27364 [0,0,1,0,0,0|2,0,1]=4 47 B7R0.4 O=C(O)CCCCBr 22022 [0,0,1,0,0,0|2,0,1]=4 48 B7R0.4 O=C(O)CCCCCl 26912 [0,0,1,0,0,0|2,0,1]=4 49 B7R0.7 CCOC(=O)C=[N+]=[N-] 31540 [0,0,1,0,0,0|3,0,0]=4 50 B7R0.7 CCOC(=O)CCBr 26742 [0,0,1,0,0,0|2,0,1]=4 51 B7R0.7 CCOC(=O)CCN 06221 [0,0,1,0,0,0|2,0,1]=4 52 B7R0.7 CCOC(=O)CNC 12102 [0,0,1,0,0,0|2,0,1]=4 53 B7R1.2 CC1=CC(C)=NN1 24489 [0,0,0,0,1,0|3,0,0]=4 54 B7R1.2 CC1=NOC(N)=C1 26860 [0,0,0,0,1,0|3,0,0]=4 55 B7R1.2 O=C1CCC(=O)N1 24498 [0,0,0,0,1,0|2,0,0]=3 56 B7R1.2 O=C1CCC(=O)O1 02106 [0,0,0,0,1,0|2,0,0]=3 57 B7R1.2 O=C1CNC(=O)N1 31508 [0,0,0,0,1,0|3,0,0]=4 58 B7R1.2 O=C1CSC(=O)N1 26950 [0,0,0,0,1,0|3,0,0]=4 59 B7R1.4 CC1OCCC1=O 29783 [0,0,0,0,1,0|1,0,1]=3 60 B7R1.4 CN1CCCC1=O 00741 [0,0,0,0,1,0|1,0,0]=2 61 B7R1.4 CN1CCCC1=O 30063 [0,0,0,0,1,0|1,0,0]=2 62 B7R1.4 CN1CCSC1=S 28101 [0,0,0,0,1,0|2,1,0]=4 63 B6R0.1 CNCC(=O)OC 03135 [1,0,1,0,0,0|2,0,0]=4 64 B6R0.1 COC(=O)CCBr 06991 [1,0,1,0,0,0|2,0,0]=4 65 B6R0.1 COC(=O)CCN 04408 [1,0,1,0,0,0|2,0,0]=4 66 B6R0.2 CC(=O)CC(C)=O 02346 [1,0,1,0,0,0|1,0,1]=4 67 B6R0.2 CC(=O)OC(C)=O 00819 [1,0,1,0,0,0|2,0,0]=4 68 B6R0.2 CC(=O)OC(C)=O 30148 [1,0,1,0,0,0|2,0,0]=4 69 B6R0.4 NCCCC(=O)O 04887 [1,0,1,0,0,0|2,0,0]=4 70 B6R0.4 O=C(O)CCCBr 26847 [1,0,1,0,0,0|2,0,0]=4 71 B6R0.4 O=C(O)CCCS 22299 [1,0,1,0,0,0|2,0,0]=4 72 B6R0.6 CCCCCC=O 24524 [1,0,1,0,0,0|0,0,1]=3 73 B6R0.6 CC\C=C/CCO 29788 [1,0,1,0,0,0|1,0,1]=4 74 B6R1.1 C1=CCCCC1 27684 [2,0,0,0,0,0|0,0,1]=3 75 B6R1.1 C1=COCCC1 12988 [2,0,0,0,0,0|1,0,0]=3 76 B8R0.23 CC(C)OC(=O)[C@H](C)N 14881 [0,1,1,0,0,0|1,0,1]=4 77 B8R0.7 CCCCCCC(=O)O 30743 [0,1,1,0,0,0|1,0,1]=4 78 B8R0.7 NCCCCCC(=O)O 02556 [0,1,1,0,0,0|1,0,1]=4 79 B8R0.7 O=C(Cl)CCCCCBr 26761 [0,1,1,0,0,0|1,0,1]=4 80 B8R0.7 O=C(O)CCCCCBr 24477 [0,1,1,0,0,0|1,0,1]=4 81 B8R0.7 O=C(O)CCCCCS 29135 [0,1,1,0,0,0|1,0,1]=4 82 B8R0.8 CCCCC(N)C(=O)O 02004 [0,1,1,0,0,0|1,0,1]=4 83 B8R0.8 CCCCC(N)C(N)=O 12366 [0,1,1,0,0,0|1,0,1]=4 84 B8R0.8 CCCC[C@@H](N)C(=O)O 03404 [0,1,1,0,0,0|1,0,1]=4 85 B8R0.8 CCCC[C@H](N)C(=O)O 00353 [0,1,1,0,0,0|1,0,1]=4 86 B8R0.8 CCCC[C@H](N)C(N)=O 16305 [0,1,1,0,0,0|1,0,1]=4 87 B8R0.8 CSCCC(N)C(=O)O 01316 [0,1,1,0,0,0|2,0,0]=4 88 B8R0.8 CSCC[C@@H](N)C(=O)O 00740 [0,1,1,0,0,0|2,0,0]=4 89 B8R0.8 CSCC[C@@H](N)C(=O)[O-] 24268 [0,1,1,0,0,0|2,0,0]=4 90 B8R0.8 CSCC[C@H](N)C(N)=O 03109 [0,1,1,0,0,0|2,0,0]=4 91 B8R0.8 C[Se]CC[C@H](N)C(=O)O 00662 [0,1,1,0,0,0|2,0,0]=4 92 B8R0.28 CC(=O)NCCC(=O)O 01739 [0,1,1,0,0,0|2,0,0]=4 93 B8R0.3 CCOC(=O)C(O)CC 21169 [0,1,1,0,0,0|1,0,1]=4 94 B8R1.5 O=C1CCCCC1=O 02296 [1,1,0,0,0,0|0,0,1]=3 95 B8R1.1 NCC1=CC(=O)NO1 09524 [0,1,0,0,1,0|2,0,0]=4 96 B8R1.1 NCC1CCC(=O)N1 19074 [0,1,0,0,1,0|1,0,1]=4 97 B8R1.1 O=C1CC[C@@H](CO)N1 06624 [0,1,0,0,1,0|1,0,1]=4 98 B8R1.18 CC1=CC(=O)OC1=O 02295 [0,1,0,0,1,0|1,0,1]=4 99 B8R1.50 O=C1CCC(=O)N1Br 02285 [0,1,0,0,1,0|2,0,0]=4 100 B8R1.50 O=C1CCC(=O)N1Cl 24499 [0,1,0,0,1,0|2,0,0]=4 101 B8R1.50 O=C1CCC(=O)N1I 24500 [0,1,0,0,1,0|2,0,0]=4 102 B8R1.50 O=C1CCC(=O)N1O 00182 [0,1,0,0,1,0|2,0,0]=4 103 B8R1.11 C=CN1CCCC1=O 26863 [0,1,0,0,1,0|1,0,1]=4 104 B8R1.11 CCN1CCCC1=O 26864 [0,1,0,0,1,0|1,0,0]=3 105 B10R1.329 CC1(C)CC(=O)CC(=O)C1 02303 [0,2,0,0,0,0|1,0,1]=4 106 B10R1.63 CC1(C)CCC(=O)CC1=O 16592 [0,2,0,0,0,0|1,0,1]=4 107 B8R1.7 CC(=O)C1CCNC1 26376 [0,0,1,1,0,0|1,0,1]=4 108 B8R1.7 O=C(O)C1CCNC1 17812 [0,0,1,1,0,0|2,0,0]=4 109 B6R0.3 CCC(=O)C(=O)[O-] 00470 [0,0,1,0,1,0|2,0,0]=4 110 B6R0.3 CN(C)C(=O)CN 06069 [0,0,1,0,1,0|2,0,0]=4 111 B6R0.3 CN(C)C(=O)CN 14018 [0,0,1,0,1,0|2,0,0]=4 112 B6R0.3 CON(C)C(C)=O 31364 [0,0,1,0,1,0|2,0,0]=4 113 B6R1.2 CC1=NCCC1 29954 [1,0,0,0,1,0|1,0,0]=3 114 B6R1.2 N=C1CCCS1 02326 [1,0,0,0,1,0|2,0,0]=4 115 B6R1.2 O=C1C=CCN1 18447 [1,0,0,0,1,0|1,0,0]=3 116 B6R1.2 O=C1CCCC1 26774 [1,0,0,0,1,0|0,0,1]=3 117 B6R1.2 O=C1CCCN1 26934 [1,0,0,0,1,0|1,0,0]=3 118 B6R1.2 O=C1CCNC1 31268 [1,0,0,0,1,0|1,0,1]=4 119 B6R1.2 O=C1CCSC1 29785 [1,0,0,0,1,0|1,0,1]=4 120 B6R1.2 O=C1NCCN1 01974 [1,0,0,0,1,0|2,0,0]=4 121 B6R1.2 O=C1NCCO1 31325 [1,0,0,0,1,0|2,0,0]=4