0 B6R0.6 CCC#CCCO 26852 [0,0,0,0,0,0|0,0,4]=4 1 B6R0.6 CCCCCC=O 24524 [0,0,0,0,0,0|0,0,2]=2 2 B6R0.6 CC\C=C/CCO 29788 [0,0,0,0,0,0|0,0,2]=2 3 B5R0.2 C#CCCCC 27224 [1,0,0,0,0,0|1,0,2]=4 4 B5R0.2 C=CCCCN 20850 [1,0,0,0,0,0|2,0,1]=4 5 B5R0.2 CCC#CCO 27593 [1,0,0,0,0,0|0,0,3]=4 6 B5R0.2 NOC\C=C\Cl 29100 [1,0,0,0,0,0|3,0,0]=4 7 B7R0.1 CCCCCCC=O 30760 [0,1,0,0,0,0|0,0,2]=3 8 B7R0.1 O=CCCCCCCl 26394 [0,1,0,0,0,0|0,0,2]=3 9 B7R0.4 CN(C)CCCC=O 18994 [0,1,0,0,0,0|1,0,2]=4 10 B7R0.4 CNCCCC(=O)O 06613 [0,1,0,0,0,0|1,0,2]=4 11 B7R0.4 C\C=C\C=C\C(=O)O 01526 [0,1,0,0,0,0|0,0,2]=3 12 B7R0.4 C\C=C\C=C\C(=O)[O-] 22224 [0,1,0,0,0,0|0,0,2]=3 13 B7R0.4 NCCCCC(=O)O 06917 [0,1,0,0,0,0|1,0,2]=4 14 B7R0.4 NCCCCC(=O)O 21636 [0,1,0,0,0,0|1,0,2]=4 15 B7R0.4 NCCNCC(=O)O 09646 [0,1,0,0,0,0|2,0,1]=4 16 B7R0.4 O=C(Cl)CCCCBr 27364 [0,1,0,0,0,0|1,0,2]=4 17 B7R0.4 O=C(O)CCCCBr 22022 [0,1,0,0,0,0|1,0,2]=4 18 B7R0.4 O=C(O)CCCCCl 26912 [0,1,0,0,0,0|1,0,2]=4 19 B7R0.7 CCOC(=O)CCBr 26742 [0,1,0,0,0,0|2,0,1]=4 20 B7R0.7 CCOC(=O)CCN 06221 [0,1,0,0,0,0|2,0,1]=4 21 B7R0.7 CCOC(=O)CNC 12102 [0,1,0,0,0,0|3,0,0]=4 22 B7R1.1 CCC1=NC=CN1 26929 [0,0,0,1,0,0|2,0,1]=4 23 B7R1.1 CCN1C=CN=C1 30433 [0,0,0,1,0,0|3,0,0]=4 24 B7R1.1 CNC1=CC=CS1 29398 [0,0,0,1,0,0|1,1,1]=4 25 B7R1.1 CSC1=CNC=N1 24296 [0,0,0,1,0,0|3,0,0]=4 26 B7R1.1 ClCC1=CSC=N1 28601 [0,0,0,1,0,0|3,0,0]=4 27 B7R1.1 NCC1=CN=CO1 20845 [0,0,0,1,0,0|2,0,1]=4 28 B7R1.1 NCC1=CN=CS1 19378 [0,0,0,1,0,0|2,1,0]=4 29 B7R1.1 NCC1=COC=N1 20843 [0,0,0,1,0,0|3,0,0]=4 30 B7R1.1 NCC1=COC=N1 20844 [0,0,0,1,0,0|3,0,0]=4 31 B7R1.1 NCC1=CSC=N1 19377 [0,0,0,1,0,0|3,0,0]=4 32 B7R1.1 O=CC1=CC=CO1 32011 [0,0,0,1,0,0|1,0,2]=4 33 B7R1.1 O=CC1=CC=CS1 26946 [0,0,0,1,0,0|1,0,2]=4 34 B7R1.1 O=CC1=NNC=C1 17422 [0,0,0,1,0,0|2,0,1]=4 35 B7R1.1 O=CC1=NOC=C1 17795 [0,0,0,1,0,0|2,0,1]=4 36 B7R1.1 O=CN1C=CN=C1 29216 [0,0,0,1,0,0|2,0,1]=4 37 B7R1.1 OCC1=CC=CS1 14033 [0,0,0,1,0,0|1,1,1]=4 38 B7R1.1 OCC1=CN=CS1 28873 [0,0,0,1,0,0|2,1,0]=4 39 B7R1.1 OCC1=COC=C1 26943 [0,0,0,1,0,0|3,0,0]=4 40 B7R1.1 OCC1=CSC=N1 28872 [0,0,0,1,0,0|3,0,0]=4 41 B7R1.1 SCC1=CC=CO1 31196 [0,0,0,1,0,0|1,0,2]=4 42 B7R1.3 CC1=CC=CC=C1 01740 [0,0,0,1,0,0|1,0,2]=4 43 B7R1.3 CC1=CC=CC=C1 30234 [0,0,0,1,0,0|1,0,2]=4 44 B7R1.3 CC1=CC=NC=C1 29179 [0,0,0,1,0,0|2,0,1]=4 45 B7R1.3 CC1=NC=CC=C1 27038 [0,0,0,1,0,0|1,0,2]=4 46 B7R1.3 O=C1C=CCCC1 31546 [0,0,0,1,0,0|0,0,2]=3 47 B7R1.3 O=C1CCCNC1 14263 [0,0,0,1,0,0|1,0,1]=3 48 B7R1.3 O=C1CCCOC1 19383 [0,0,0,1,0,0|1,0,1]=3 49 B7R1.3 O=C1CCOCC1 16995 [0,0,0,1,0,0|1,0,1]=3 50 B7R1.4 CC1=NC=CN1C 30384 [0,0,0,1,0,0|3,0,0]=4 51 B7R1.4 CC1OCCC1=O 29783 [0,0,0,1,0,0|1,0,1]=3 52 B7R1.4 CN1C=CN=C1Cl 24054 [0,0,0,1,0,0|3,0,0]=4 53 B7R1.4 CN1CCCC1=O 00741 [0,0,0,1,0,0|1,0,2]=4 54 B7R1.4 CN1CCCC1=O 30063 [0,0,0,1,0,0|1,0,2]=4 55 B4R0.2 C#CCCC 27222 [2,0,0,0,0,0|1,0,1]=4 56 B4R0.2 C=CCC#N 26796 [2,0,0,0,0,0|1,0,1]=4 57 B4R0.2 C=CCCBr 24439 [2,0,0,0,0,0|1,0,1]=4 58 B4R0.2 C=CCON 27343 [2,0,0,0,0,0|2,0,0]=4 59 B4R0.2 C=CC[Pd]Cl 31490 [2,0,0,0,0,0|2,0,0]=4 60 B4R0.2 CCCCBr 24440 [2,0,0,0,0,0|1,0,1]=4 61 B4R0.2 CCNCC 14089 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.1 CCOC(=O)CN 03073 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.4 NCCCC(=O)O 04887 [1,1,0,0,0,0|1,0,1]=4 64 B6R0.4 O=C(O)CCCBr 26847 [1,1,0,0,0,0|1,0,1]=4 65 B6R0.4 O=C(O)CCCS 22299 [1,1,0,0,0,0|1,0,1]=4 66 B8R0.7 CCCCCCC(=O)O 30743 [0,2,0,0,0,0|0,0,2]=4 67 B8R0.7 NCCCCCC(=O)O 02556 [0,2,0,0,0,0|0,0,2]=4 68 B8R0.7 O=C(Cl)CCCCCBr 26761 [0,2,0,0,0,0|0,0,2]=4 69 B8R0.7 O=C(O)CCCCCBr 24477 [0,2,0,0,0,0|0,0,2]=4 70 B8R0.7 O=C(O)CCCCCS 29135 [0,2,0,0,0,0|0,0,2]=4 71 B8R0.8 C=CCOC(=O)[C@H](C)N 14011 [0,2,0,0,0,0|2,0,0]=4 72 B8R0.8 CCCCC(N)C(=O)O 02004 [0,2,0,0,0,0|0,0,2]=4 73 B8R0.8 CCCCC(N)C(N)=O 12366 [0,2,0,0,0,0|0,0,2]=4 74 B8R0.8 CCCC[C@@H](N)C(=O)O 03404 [0,2,0,0,0,0|0,0,2]=4 75 B8R0.8 CCCC[C@H](N)C(=O)O 00353 [0,2,0,0,0,0|0,0,2]=4 76 B8R0.8 CCCC[C@H](N)C(N)=O 16305 [0,2,0,0,0,0|0,0,2]=4 77 B8R0.9 COC(=O)NCC(=O)O 06723 [0,2,0,0,0,0|2,0,0]=4 78 B8R0.9 NCC(=O)CCC(=O)O 01433 [0,2,0,0,0,0|1,0,1]=4 79 B8R0.9 NCC(=O)NCC(=O)O 00165 [0,2,0,0,0,0|2,0,0]=4 80 B8R0.9 O=C(O)CNC(=O)CCl 07991 [0,2,0,0,0,0|2,0,0]=4 81 B8R0.5 CCOC(=O)CC(=N)N 23786 [0,2,0,0,0,0|2,0,0]=4 82 B6R1.1 C1=CCCCC1 27684 [1,0,0,1,0,0|0,0,1]=3 83 B6R1.1 C1=COCCC1 12988 [1,0,0,1,0,0|0,0,2]=4 84 B6R1.2 CC1=CSC=N1 26939 [1,0,0,1,0,0|2,0,0]=4 85 B6R1.2 CN1C=CN=C1 00526 [1,0,0,1,0,0|2,0,0]=4 86 B6R1.2 O=C1C=CCN1 18447 [1,0,0,1,0,0|1,0,0]=3 87 B6R1.2 O=C1CCCC1 26774 [1,0,0,1,0,0|0,0,1]=3 88 B6R1.2 O=C1CCCN1 26934 [1,0,0,1,0,0|1,0,1]=4 89 B6R1.2 O=C1CCNC1 31268 [1,0,0,1,0,0|1,0,0]=3 90 B6R1.2 O=C1CCSC1 29785 [1,0,0,1,0,0|1,0,0]=3 91 B8R1.2 CC[N+]1=CC=CC=C1 31419 [0,1,0,1,0,0|1,0,1]=4 92 B8R1.2 O=CC1CCCCC1 24451 [0,1,0,1,0,0|0,0,2]=4 93 B8R1.2 O=CC1CCCOC1 18226 [0,1,0,1,0,0|0,0,2]=4 94 B8R1.2 O=CC1CCOCC1 17391 [0,1,0,1,0,0|0,0,2]=4 95 B8R1.2 OCC1CCC=CO1 12987 [0,1,0,1,0,0|0,0,2]=4 96 B8R1.5 CN1CCNCC1=O 17612 [0,1,0,1,0,0|1,0,1]=4 97 B8R1.5 CN1CCNCC1=O 19845 [0,1,0,1,0,0|1,0,1]=4 98 B8R1.8 CNCC1=CC=CS1 17366 [0,1,0,1,0,0|0,1,1]=4 99 B8R1.8 CNCC1=CSC=N1 19450 [0,1,0,1,0,0|2,0,0]=4 100 B8R1.8 NCCC1=CNC=N1 00178 [0,1,0,1,0,0|2,0,0]=4 101 B8R1.8 NCCC1=CNC=N1 21888 [0,1,0,1,0,0|2,0,0]=4 102 B8R1.8 NCCC1=CNC=N1 32474 [0,1,0,1,0,0|2,0,0]=4 103 B8R1.8 NCCC1=CSC=C1 26286 [0,1,0,1,0,0|2,0,0]=4 104 B8R1.11 CCN1C=CN=C1Cl 24053 [0,1,0,1,0,0|2,0,0]=4 105 B8R1.11 CCN1CCCC1=O 26864 [0,1,0,1,0,0|0,0,2]=4 106 B8R1.11 CN1N=CC=C1C=O 17111 [0,1,0,1,0,0|1,0,1]=4 107 B8R1.49 C1=CCCC=CCC1 27320 [0,1,0,1,0,0|1,0,0]=3 108 B8R1.49 C1=CCCC=CCC1 27321 [0,1,0,1,0,0|1,0,0]=3 109 B8R1.49 C1=CCCC=CCC1 27322 [0,1,0,1,0,0|1,0,0]=3 110 B8R1.49 C1=CCCC=CCC1 27323 [0,1,0,1,0,0|1,0,0]=3 111 B8R1.49 C1=CCCC=CCC1 27737 [0,1,0,1,0,0|1,0,0]=3 112 B8R1.49 C1=CCCC=CCC1 27830 [0,1,0,1,0,0|1,0,0]=3 113 B8R1.49 C1=CCCC=CCC1 27831 [0,1,0,1,0,0|1,0,0]=3 114 B8R1.49 C1=CCCC=CCC1 27856 [0,1,0,1,0,0|1,0,0]=3 115 B8R1.1 CN1C=CC(C=O)=N1 17423 [0,1,0,1,0,0|1,0,1]=4 116 B8R1.4 CC1=CC(=O)CCC1 26783 [0,1,0,1,0,0|0,0,2]=4 117 B8R1.4 CC1=CC=CC(=O)N1 28328 [0,1,0,1,0,0|0,0,2]=4 118 B8R1.4 CC1=CN=NC(=O)C1 26419 [0,1,0,1,0,0|2,0,0]=4 119 B8R1.4 O=C1CCCC(=O)C1 24452 [0,1,0,1,0,0|0,0,1]=3 120 B8R1.7 CC(=O)C1CCNC1 26376 [0,1,0,1,0,0|1,0,1]=4 121 B8R1.7 CC(N)C1=COC=C1 18499 [0,1,0,1,0,0|2,0,0]=4 122 B8R1.7 CC(N)C1=CSC=N1 18534 [0,1,0,1,0,0|2,0,0]=4 123 B8R1.7 NC(=O)C1CCCN1 08464 [0,1,0,1,0,0|1,0,1]=4 124 B8R1.7 NC(=O)[C@@H]1C=CCN1 07037 [0,1,0,1,0,0|1,0,0]=3 125 B8R1.7 NC(=O)[C@@H]1CCCN1 01859 [0,1,0,1,0,0|1,0,1]=4 126 B8R1.7 NC(=O)[C@@H]1CCCN1 06198 [0,1,0,1,0,0|1,0,1]=4 127 B8R1.7 NC(=O)[C@H]1CCCN1 04445 [0,1,0,1,0,0|1,0,1]=4 128 B8R1.7 NC(=O)[C@H]1CCCN1 05999 [0,1,0,1,0,0|1,0,1]=4 129 B8R1.7 O=C(O)C1C=CCN1 07036 [0,1,0,1,0,0|1,0,0]=3 130 B8R1.7 O=C(O)C1CCCN1 01318 [0,1,0,1,0,0|1,0,1]=4 131 B8R1.7 O=C(O)C1CCNC1 17812 [0,1,0,1,0,0|1,0,1]=4 132 B8R1.7 O=C(O)[C@@H]1C=CCN1 02563 [0,1,0,1,0,0|1,0,0]=3 133 B8R1.7 O=C(O)[C@@H]1CCCN1 00256 [0,1,0,1,0,0|1,0,1]=4 134 B8R1.7 O=C(O)[C@@H]1CCCO1 30721 [0,1,0,1,0,0|1,0,1]=4 135 B8R1.7 O=C(O)[C@H]1CCCN1 00355 [0,1,0,1,0,0|1,0,1]=4 136 B8R1.7 O=C(O)[C@H]1CCCO1 30720 [0,1,0,1,0,0|1,0,1]=4 137 B8R1.18 CC1=CC(=O)OC1=O 02295 [0,1,0,1,0,0|1,0,1]=4