0 B8R1.7 CC(=O)C1=CC=CS1 LT4058 [0,0,0,0,0,0|1,0,2]=3 1 B8R1.7 CC(=O)C1=CN=NS1 YH33246 [0,0,0,0,0,0|3,0,0]=3 2 B8R1.7 CC(=O)C1=CNC=C1 JZ4350 [0,0,0,0,0,0|3,0,1]=4 3 B8R1.7 CC(=O)C1=CNC=N1 YH10387 [0,0,0,0,0,0|2,0,1]=3 4 B8R1.7 CC(=O)C1=CSC=C1 LT2539 [0,0,0,0,0,0|3,0,1]=4 5 B8R1.7 CC(=O)C1=NCCC1 RT14173 [0,0,0,0,0,0|1,0,0]=1 6 B8R1.7 CC(=O)C1CCCC1 RT17591 [0,0,0,0,0,0|2,0,1]=3 7 B8R1.7 NC(=O)C1=NNC=N1 YH57164 [0,0,0,0,0,0|3,0,1]=4 8 B8R1.7 NC(=O)C1CCCN1 RT6733 [0,0,0,0,0,0|2,0,2]=4 9 B8R1.7 NC(=O)[C@@H]1CCCN1 LT6095 [0,0,0,0,0,0|2,0,2]=4 10 B8R1.7 O=C(Cl)C1=CC=CS1 RT9297 [0,0,0,0,0,0|2,0,2]=4 11 B8R1.7 O=C(O)C1=CC=NS1 YH21736 [0,0,0,0,0,0|3,0,1]=4 12 B8R1.7 O=C(O)C1=CN=CS1 LQ3747 [0,0,0,0,0,0|3,0,1]=4 13 B8R1.7 O=C(O)C1=COC=N1 LQ4340 [0,0,0,0,0,0|3,0,1]=4 14 B8R1.7 O=C(O)C1=COCC1 YH98627 [0,0,0,0,0,0|4,0,0]=4 15 B8R1.7 O=C(O)C1=NC=CS1 JZ4900 [0,0,0,0,0,0|1,0,2]=3 16 B8R1.7 O=C(O)C1=NNC=C1 XJ1870 [0,0,0,0,0,0|3,0,1]=4 17 B8R1.7 O=C(O)C1=NOC=C1 JZ2260 [0,0,0,0,0,0|3,0,1]=4 18 B8R1.7 O=C(O)C1CCCO1 LT5095 [0,0,0,0,0,0|2,1,1]=4 19 B8R1.7 O=C(O)C1NCCS1 LT6660 [0,0,0,0,0,0|1,0,2]=3 20 B8R1.7 O=C(O)[C@@H]1CCCN1 JZ0527 [0,0,0,0,0,0|2,0,2]=4 21 B8R1.7 O=C(O)[C@@H]1CCCO1 XJ6513 [0,0,0,0,0,0|2,1,1]=4 22 B8R1.7 O=C(O)[C@H]1CCCO1 XJ6512 [0,0,0,0,0,0|2,1,1]=4 23 B7R1.1 CCC1=NCCC1 RT14089 [1,0,0,0,0,0|1,0,1]=3 24 B7R1.1 CCC1=NCCO1 XJ4890 [1,0,0,0,0,0|0,1,1]=3 25 B7R1.1 COC1=NC=CS1 JZ1049 [1,0,0,0,0,0|1,0,2]=4 26 B7R1.1 CSC1=NC=CS1 JZ0965 [1,0,0,0,0,0|1,0,2]=4 27 B7R1.1 ClCC1=NCCN1 LT2285 [1,0,0,0,0,0|2,0,1]=4 28 B7R1.1 NNC1=NCCN1 LQ5350 [1,0,0,0,0,0|3,0,0]=4 29 B7R1.1 O=CC1=CC=CS1 LT6658 [1,0,0,0,0,0|1,0,2]=4 30 B7R1.1 O=CC1=CC=NS1 YH05211 [1,0,0,0,0,0|2,0,1]=4 31 B7R1.1 O=CC1=CNC=N1 LX3143 [1,0,0,0,0,0|2,0,1]=4 32 B7R1.1 O=CC1=NC=CN1 RT10129 [1,0,0,0,0,0|1,0,2]=4 33 B7R1.1 O=CC1=NOC=C1 YH93674 [1,0,0,0,0,0|2,0,1]=4 34 B7R1.1 O=CC1CCCC1 XJ1419 [1,0,0,0,0,0|2,0,1]=4 35 B7R1.1 O=CC1CCCO1 LX2512 [1,0,0,0,0,0|1,1,1]=4 36 B9R1.11 CC(CO)C1=NCCO1 YH33173 [0,1,0,0,0,0|0,1,2]=4 37 B9R1.11 CCC(=O)C1=CC=CS1 JZ4817 [0,1,0,0,0,0|1,0,2]=4 38 B9R1.11 CCC(=O)C1=CC=CS1 LT0591 [0,1,0,0,0,0|1,0,2]=4 39 B9R1.11 COC(=O)C1=CCCC1 RT12020 [0,1,0,0,0,0|2,0,0]=3 40 B9R1.11 COC(=O)C1=CNC=N1 LX2313 [0,1,0,0,0,0|2,0,1]=4 41 B9R1.11 COC(=O)C1=NNC=C1 RT8686 [0,1,0,0,0,0|2,0,1]=4 42 B9R1.11 COC(=O)C1=NNC=N1 YH03297 [0,1,0,0,0,0|2,0,1]=4 43 B9R1.11 COC(=O)C1CCCC1 LQ2705 [0,1,0,0,0,0|2,0,1]=4 44 B9R1.11 COC(=O)C1CCCO1 YH57736 [0,1,0,0,0,0|1,1,1]=4 45 B9R1.11 O=C(CCl)C1=CC=CS1 LT0548 [0,1,0,0,0,0|1,0,2]=4 46 B9R1.11 O=C(CCl)C1CCCC1 LX2685 [0,1,0,0,0,0|2,0,1]=4 47 B9R1.11 [C@@H]1(C(=O)OC)CCCN1 RT5470 [0,1,0,0,0,0|1,0,2]=4 48 B9R1.35 CC(=O)C1=CC(C)=CS1 JZ4815 [0,1,0,0,0,0|1,0,2]=4 49 B9R1.35 CC(=O)C1=CC(Cl)=CS1 XJ5172 [0,1,0,0,0,0|1,0,2]=4 50 B9R1.35 CC(=O)C1=CC=C(Br)S1 XJ2893 [0,1,0,0,0,0|1,0,2]=4 51 B9R1.35 CC(=O)C1=CC=C(Cl)S1 LQ1289 [0,1,0,0,0,0|1,0,2]=4 52 B9R1.35 CC1=CN=C(C(=O)O)S1 CJ2740 [0,1,0,0,0,0|1,0,2]=4 53 B9R1.35 CC1=CSC(C(=O)O)=N1 YH35093 [0,1,0,0,0,0|1,0,2]=4 54 B9R1.41 CC(=O)C1=C(C)C=CS1 JZ4814 [0,1,0,0,0,0|1,0,2]=4 55 B7R0.4 CC(=O)SCCCBr RT1374 [0,0,1,0,0,0|3,0,0]=4 56 B7R0.4 CCCCOC(C)=O HL1469 [0,0,1,0,0,0|3,0,0]=4 57 B7R0.4 CCCCSC(C)=O LQ1519 [0,0,1,0,0,0|3,0,0]=4 58 B7R0.4 CCC\C=C\C(=O)O JZ4447 [0,0,1,0,0,0|3,0,0]=4 59 B7R0.4 CCC\C=C\C(C)=O XJ1585 [0,0,1,0,0,0|2,0,0]=3 60 B7R0.5 C=C(C)C(=O)OCC LL0282 [0,0,1,0,0,0|2,1,0]=4 61 B7R0.5 CCCC(=O)C(C)=O LQ2544 [0,0,1,0,0,0|1,1,0]=3 62 B7R0.5 CCOC(=O)C(C)=O RT1264 [0,0,1,0,0,0|1,1,0]=3 63 B7R0.5 CC\C=C(/C)C(=O)O LT5109 [0,0,1,0,0,0|3,0,0]=4 64 B7R0.15 CCN(CC)C(C)=O HL0372 [0,0,1,0,0,0|3,0,0]=4 65 B7R0.15 COC(OC)C(C)=O LQ3104 [0,0,1,0,0,0|1,1,1]=4 66 B7R1.18 O=C(Cl)C1CCC1 HL2843 [0,0,0,0,1,0|2,0,1]=4 67 B7R1.18 O=C(O)C1CCC1 LT4667 [0,0,0,0,1,0|2,0,1]=4 68 B7R1.18 O=C(O)C1CCO1 YH90563 [0,0,0,0,1,0|1,1,1]=4 69 B7R1.18 O=C(O)[C@@H]1CCN1 RT5004 [0,0,0,0,1,0|1,0,2]=4 70 B9R1.6 CC(=O)C1=CCCCC1 JZ4276 [0,0,0,0,0,1|2,0,0]=3 71 B9R1.6 CC(=O)C1=CN=CC=C1 LQ0733 [0,0,0,0,0,1|1,0,2]=4 72 B9R1.6 CC(=O)C1=CN=CN=C1 RT1973 [0,0,0,0,0,1|2,0,1]=4 73 B9R1.6 CC(=O)C1=NC=CC=N1 YH05694 [0,0,0,0,0,1|1,0,2]=4 74 B9R1.6 CC(=O)C1=NCCCC1 RT15379 [0,0,0,0,0,1|1,0,0]=2 75 B9R1.6 CC(=O)C1CCCCN1 YH98487 [0,0,0,0,0,1|1,0,2]=4 76 B9R1.6 CC(=O)C1CCOCC1 YH65687 [0,0,0,0,0,1|2,0,1]=4 77 B9R1.6 CC(=O)N1CCCCC1 LQ3683 [0,0,0,0,0,1|3,0,0]=4 78 B9R1.6 O=C(O)C1=CCCCC1 JZ4029 [0,0,0,0,0,1|3,0,0]=4 79 B9R1.6 O=C(O)C1=CCCNC1 RT4412 [0,0,0,0,0,1|2,0,1]=4 80 B9R1.6 O=C(O)C1=CCNCC1 LT3860 [0,0,0,0,0,1|3,0,0]=4 81 B9R1.6 O=C(O)C1=CCNCC1 RT4561 [0,0,0,0,0,1|3,0,0]=4 82 B9R1.13 CC(=O)NC1=NN=CS1 RT4173 [0,0,0,0,0,1|1,0,1]=3 83 B6R0.4 CC(=O)NCCCl JZ3076 [1,0,1,0,0,0|1,0,1]=4 84 B6R0.4 CC(=O)NCCN HL0561 [1,0,1,0,0,0|1,0,1]=4 85 B6R0.4 CC(=O)OCCBr LQ1516 [1,0,1,0,0,0|1,1,0]=4 86 B6R0.4 CC(C)=CCCBr HL2172 [1,0,1,0,0,0|2,0,0]=4 87 B6R0.4 CCCNC(C)=O JZ2722 [1,0,1,0,0,0|1,0,1]=4 88 B6R0.4 CO\C=C\C(C)=O LQ2718 [1,0,1,0,0,0|2,0,0]=4 89 B6R0.4 O=C(O)CCCS RT19786 [1,0,1,0,0,0|1,0,1]=4 90 B6R0.6 CCC\C=C\C=O LQ3146 [1,0,1,0,0,0|2,0,0]=4 91 B6R0.6 C\C=C\CCCO XJ3000 [1,0,1,0,0,0|1,1,0]=4 92 B6R0.6 C\C=C\SCCC YH55419 [1,0,1,0,0,0|1,0,0]=3 93 B6R0.1 CCOC(=O)C=O LQ1498 [1,0,1,0,0,0|1,1,0]=4 94 B6R0.1 CCSC(=O)CC LT5718 [1,0,1,0,0,0|1,0,1]=4 95 B6R0.1 CC\C=C(/C)C=O XJ1141 [1,0,1,0,0,0|2,0,0]=4 96 B6R0.3 CC(=O)C(=O)CBr YH65550 [1,0,1,0,0,0|1,1,0]=4 97 B6R0.3 CC(=O)\C(C)=C\[O-] RT1132 [1,0,1,0,0,0|2,0,0]=4 98 B6R0.3 CC(=O)\C(C)=N\O LL0011 [1,0,1,0,0,0|1,0,0]=3 99 B6R0.3 CCC(S)C(C)=O LL1144 [1,0,1,0,0,0|0,0,1]=3 100 B6R0.3 COC(=O)C(C)=O LT7441 [1,0,1,0,0,0|1,1,0]=4 101 B6R0.3 CON(C)C(C)=O LL1390 [1,0,1,0,0,0|1,1,0]=4 102 B6R0.3 C\C=C(/C)C(=O)Cl RT17529 [1,0,1,0,0,0|2,0,0]=4 103 B6R0.3 C\C=C(/C)C(=O)O RT0199 [1,0,1,0,0,0|2,0,0]=4 104 B6R0.3 C\C=C(/C)C(C)=O LL0992 [1,0,1,0,0,0|1,0,0]=3 105 B6R0.3 C\C=C(\C)C(=O)O LX1016 [1,0,1,0,0,0|2,0,0]=4 106 B6R0.9 C\N=C(/NC)SC RT4830 [1,0,1,0,0,0|1,0,0]=3 107 B6R1.2 CC1=NC=CS1 LT1779 [2,0,0,0,0,0|0,0,2]=4 108 B6R1.2 CC1=NCCC1 XJ1415 [2,0,0,0,0,0|1,0,0]=3 109 B6R1.2 CC1=NCCN1 LL0953 [2,0,0,0,0,0|1,0,0]=3 110 B6R1.2 CC1=NCCO1 XJ1609 [2,0,0,0,0,0|0,1,0]=3 111 B6R1.2 CC1CCCS1 XJ1945 [2,0,0,0,0,0|1,0,1]=4 112 B6R1.2 CC1N=CCS1 LT2114 [2,0,0,0,0,0|0,0,2]=4 113 B6R1.2 CC1SCCS1 JZ2801 [2,0,0,0,0,0|1,0,1]=4 114 B6R1.2 NC1=NCCN1 RT4092 [2,0,0,0,0,0|2,0,0]=4 115 B6R1.2 NC1=NCCS1 XJ1926 [2,0,0,0,0,0|1,0,0]=3 116 B6R1.2 O=C1CCCN1 RT14155 [2,0,0,0,0,0|1,0,1]=4 117 B6R1.2 O=C1CCCO1 YH98377 [2,0,0,0,0,0|1,1,0]=4 118 B6R1.2 O=C1CCCS1 HL0571 [2,0,0,0,0,0|1,0,0]=3 119 B6R1.2 O=C1NCCN1 RT14939 [2,0,0,0,0,0|1,0,1]=4 120 B6R1.2 O=C1NCCO1 LT6610 [2,0,0,0,0,0|0,1,1]=4 121 B6R1.2 O=C1NCCS1 XJ2235 [2,0,0,0,0,0|0,0,1]=3 122 B6R1.2 O=C1OCCO1 LL0243 [2,0,0,0,0,0|1,1,0]=4 123 B8R0.6 CCC\C=C\C(=O)OC JZ1988 [0,1,1,0,0,0|2,0,0]=4 124 B8R0.7 CCCC\C=C\C(C)=O XJ4452 [0,1,1,0,0,0|2,0,0]=4 125 B8R0.7 CSCCCOC(C)=O LQ3932 [0,1,1,0,0,0|2,0,0]=4 126 B8R0.3 CCOC(=O)C(=O)CBr LT7898 [0,1,1,0,0,0|1,1,0]=4 127 B8R0.23 C=C(CC(C)C)C(C)=O RT0525 [0,1,1,0,0,0|2,0,0]=4 128 B8R0.20 COC(=O)\C(=N\O)SC RT0057 [0,1,1,0,0,0|1,0,0]=3 129 B8R1.1 CC1=CSC(C=O)=N1 YH33412 [1,1,0,0,0,0|0,0,2]=4 130 B10R1.15 CCC(=O)C1=NCCCC1 RT14170 [0,1,0,0,0,1|1,0,0]=3 131 B10R1.15 COC(=O)C1=CCCCC1 YH42043 [0,1,0,0,0,1|2,0,0]=4 132 B10R1.15 COC(=O)C1=CCCNC1 RT4411 [0,1,0,0,0,1|1,0,1]=4 133 B10R1.27 COC(=O)C=C1CCCC1 LQ4997 [0,1,0,0,0,1|2,0,0]=4 134 B10R1.54 CC(=O)NC1=NC(C)=CS1 RT8365 [0,1,0,0,0,1|0,0,2]=4 135 B10R1.54 CC(=O)NC1=NN=C(Cl)S1 RT4174 [0,1,0,0,0,1|1,0,1]=4 136 B10R1.54 CC(=O)NC1=NN=C(S)S1 LT2119 [0,1,0,0,0,1|1,0,1]=4 137 B8R1.5 O=C1CCCC=C1I YH66603 [0,0,1,1,0,0|2,0,0]=4 138 B8R1.5 O=C1CCCCC1=O XJ1356 [0,0,1,1,0,0|1,1,0]=4 139 B6R1.11 CC(=O)C1CC1 LT4698 [0,0,0,0,2,0|0,0,1]=3 140 B6R1.11 CC(=O)C1CO1 YH01735 [0,0,0,0,2,0|0,1,1]=4 141 B6R1.11 CC(=O)N1CC1 RT15034 [0,0,0,0,2,0|1,0,0]=3 142 B6R1.11 NC(=O)C1CC1 YH10544 [0,0,0,0,2,0|1,0,1]=4 143 B8R1.2 O=CC1=CCCCC1 JZ4462 [1,0,0,0,0,1|2,0,0]=4 144 B10R1.18 CC(=O)OC1=CCCCC1 XJ1738 [0,0,0,0,0,2|2,0,0]=4 145 B10R1.18 CC(=O)OC1=CCCCC1 XJ4417 [0,0,0,0,0,2|2,0,0]=4 146 B10R1.18 CC(=O)OC1CCCCS1 RT15702 [0,0,0,0,0,2|1,0,1]=4