0 B7R0.1 CCCNCCCO AB4057 [0,0,0,0,0,0|1,0,3]=4 1 B6R0.6 CC\C=C/CCI 98107 [1,0,0,0,0,0|1,0,1]=3 2 B8R0.1 CCCC(=O)OCCO D81566 [0,1,0,0,0,0|1,0,2]=4 3 B8R0.1 CCOC(=O)CCCO C91677 [0,1,0,0,0,0|1,0,2]=4 4 B8R1.2 BrCC1=CCCCC1 37274 [0,0,0,1,0,0|1,0,2]=4 5 B8R1.2 BrCC1=NN=CC=C1 27114 [0,0,0,1,0,0|3,0,0]=4 6 B8R1.2 CCC1=NC=NC=C1 F17281 [0,0,0,1,0,0|2,0,1]=4 7 B8R1.2 ClCC1=NN=CC=C1 37063 [0,0,0,1,0,0|3,0,0]=4 8 B8R1.2 NCC1=CC=CC=C1 RB3068 [0,0,0,1,0,0|1,0,2]=4 9 B8R1.2 NCC1=CC=CN=N1 36976 [0,0,0,1,0,0|3,0,0]=4 10 B8R1.2 NCC1=CC=CN=N1 AT13034 [0,0,0,1,0,0|3,0,0]=4 11 B8R1.2 NCC1=CC=CN=N1 P15536 [0,0,0,1,0,0|3,0,0]=4 12 B8R1.2 OCC1=CN=NC=C1 37054 [0,0,0,1,0,0|2,0,1]=4 13 B8R1.2 SCC1=CN=CC=C1 F18343 [0,0,0,1,0,0|1,1,1]=4 14 B8R1.2 SCC1=NC=CC=C1 Y10072 [0,0,0,1,0,0|1,1,1]=4 15 B8R1.8 CCCC1=NNC=C1 C16284 [0,0,0,1,0,0|2,0,1]=4 16 B8R1.8 CCOC1=NNC=C1 AT14799 [0,0,0,1,0,0|3,0,0]=4 17 B8R1.8 CNCC1=CC=NO1 27030 [0,0,0,1,0,0|2,0,1]=4 18 B8R1.8 OCCC1=CC=CN1 AB10351 [0,0,0,1,0,0|1,0,2]=4 19 B8R1.8 OCCC1=CC=CO1 W10532 [0,0,0,1,0,0|1,0,2]=4 20 B8R1.8 OCCC1=COC=C1 D93026 [0,0,0,1,0,0|1,0,2]=4 21 B8R1.8 OCCC1=NNC=C1 22974 [0,0,0,1,0,0|2,0,1]=4 22 B8R1.11 CC1=C(CO)C=CO1 30727 [0,0,0,1,0,0|1,0,1]=3 23 B8R1.11 CC1=C(CO)C=NO1 72237 [0,0,0,1,0,0|2,0,1]=4 24 B8R1.11 CC1=C(CO)N=CO1 AT18595 [0,0,0,1,0,0|2,0,1]=4 25 B8R1.11 CC1=C(CO)NN=C1 F52703 [0,0,0,1,0,0|2,0,1]=4 26 B8R1.11 CC1=CSC=C1CO 57803 [0,0,0,1,0,0|1,0,1]=3 27 B8R1.11 CN1C=CC=C1CN 88916 [0,0,0,1,0,0|2,0,0]=3 28 B8R1.11 CN1C=CC=C1CO D82110 [0,0,0,1,0,0|1,0,0]=2 29 B8R1.11 CN1C=NC=C1CN Y14872 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.11 CN1N=CC=C1CCl 31784 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.11 CN1N=CC=C1CN AC1023 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.11 NC1=C(CO)SC=C1 70866 [0,0,0,1,0,0|2,0,1]=4 33 B5R0.2 NC\C=C\CN E70437 [2,0,0,0,0,0|2,0,0]=4 34 B7R0.3 CCC(=O)OCCO A11774 [1,1,0,0,0,0|1,0,1]=4 35 B7R0.3 COC(=O)\C=C\CCl AT12623 [1,1,0,0,0,0|2,0,0]=4 36 B7R0.3 COC(=O)\C=C\CN AT20770 [1,1,0,0,0,0|2,0,0]=4 37 B7R0.4 C\C=C/C=C/C(=O)O D86563 [1,1,0,0,0,0|0,0,1]=3 38 B9R0.5 CCOC(=O)\C=C\CCBr I11241 [0,2,0,0,0,0|1,0,1]=4 39 B9R0.5 CCOC(=O)\C=C\CCO W16297 [0,2,0,0,0,0|0,0,1]=3 40 B9R0.48 CCOC(=O)\C=C\B(O)O A51290 [0,2,0,0,0,0|2,0,0]=4 41 B9R0.2 CCC\C=C/CCC(=O)O E70288 [0,2,0,0,0,0|0,0,2]=4 42 B7R1.1 BrCC1=CC=NO1 33595 [1,0,0,1,0,0|2,0,0]=4 43 B7R1.1 BrCC1=CCCC1 37275 [1,0,0,1,0,0|1,0,1]=4 44 B7R1.1 BrCC1=CN=CO1 92893 [1,0,0,1,0,0|2,0,0]=4 45 B7R1.1 BrCC1=NC=CO1 92941 [1,0,0,1,0,0|2,0,0]=4 46 B7R1.1 CCC1=NN=CO1 C10407 [1,0,0,1,0,0|2,0,0]=4 47 B7R1.1 CNC1=NC=CO1 71780 [1,0,0,1,0,0|2,0,0]=4 48 B7R1.1 COC1=CCCC1 D93350 [1,0,0,1,0,0|1,0,1]=4 49 B7R1.1 CSC1=NC=CO1 O10533 [1,0,0,1,0,0|2,0,0]=4 50 B7R1.1 ClCC1=CC=CS1 79790 [1,0,0,1,0,0|1,1,0]=4 51 B7R1.1 ClCC1=CC=NO1 33348 [1,0,0,1,0,0|2,0,0]=4 52 B7R1.1 ClCC1=CN=CO1 RB3366 [1,0,0,1,0,0|2,0,0]=4 53 B7R1.1 NCC1=CC=CN1 25931 [1,0,0,1,0,0|2,0,0]=4 54 B7R1.1 NCC1=CC=NO1 33343 [1,0,0,1,0,0|2,0,0]=4 55 B7R1.1 NCC1=CC=NO1 33364 [1,0,0,1,0,0|2,0,0]=4 56 B7R1.1 O=CC1=CCC=C1 77835 [1,0,0,1,0,0|0,0,2]=4 57 B7R1.1 O=CC1=CCCC1 26227 [1,0,0,1,0,0|0,0,2]=4 58 B7R1.1 O=CC1=CCCO1 D79895 [1,0,0,1,0,0|1,0,1]=4 59 B7R1.1 OCC1=CC=NO1 33580 [1,0,0,1,0,0|2,0,0]=4 60 B7R1.1 OCC1=CC=NS1 53001 [1,0,0,1,0,0|2,0,0]=4 61 B7R1.3 CC1=CCNCC1 A11257 [1,0,0,1,0,0|1,0,1]=4 62 B7R1.3 N[C@@H]1C=CCCC1 D84435 [1,0,0,1,0,0|1,0,1]=4 63 B7R1.3 O[C@@H]1C=CCNC1 S11183 [1,0,0,1,0,0|1,0,1]=4 64 B7R1.4 CC1=C(C)NC=C1 F20873 [1,0,0,1,0,0|1,0,1]=4 65 B9R1.2 CC1=CC(CO)=NN=C1 F30430 [0,1,0,1,0,0|2,0,0]=4 66 B9R1.2 CC1=CC=CC(CN)=N1 W10146 [0,1,0,1,0,0|1,0,1]=4 67 B9R1.2 CC1=CC=NC(CO)=N1 38635 [0,1,0,1,0,0|1,0,1]=4 68 B9R1.2 CC1=NC=CC(CO)=N1 90609 [0,1,0,1,0,0|1,0,1]=4 69 B9R1.2 CCC1=CC(=O)CCC1 A10067 [0,1,0,1,0,0|1,0,1]=4 70 B9R1.2 CCC1=CC(Br)=CN=C1 25835 [0,1,0,1,0,0|2,0,0]=4 71 B9R1.2 CCC1=CC=CC(Br)=N1 O10692 [0,1,0,1,0,0|1,0,1]=4 72 B9R1.2 CCC1=NC=CC(Br)=C1 S10560 [0,1,0,1,0,0|1,0,1]=4 73 B9R1.2 CCC1=NC=CC(O)=N1 W12565 [0,1,0,1,0,0|1,0,1]=4 74 B9R1.2 CSC1=CC(O)=CC=C1 W12966 [0,1,0,1,0,0|1,0,1]=4 75 B9R1.2 NC1=CC(CO)=CN=C1 20770 [0,1,0,1,0,0|1,0,1]=4 76 B9R1.2 NC1=CC(CO)=NC=C1 AC1095 [0,1,0,1,0,0|1,0,1]=4 77 B9R1.2 OCC1=CC(Cl)=CN=C1 26741 [0,1,0,1,0,0|1,0,1]=4 78 B9R1.2 OCC1=NC=CC(I)=C1 W18502 [0,1,0,1,0,0|1,0,1]=4 79 B9R1.2 OCC1=NC=CC(O)=C1 O10524 [0,1,0,1,0,0|1,0,1]=4 80 B9R1.7 CC1=CC=C(CCO)O1 F16227 [0,1,0,1,0,0|0,0,2]=4 81 B9R1.7 CCOC1=CC(=O)CC1 W16153 [0,1,0,1,0,0|2,0,0]=4 82 B9R1.7 CCOC1=CC(N)=NO1 31468 [0,1,0,1,0,0|2,0,0]=4 83 B9R1.8 CCNC1=CC=CN=C1 C15578 [0,1,0,1,0,0|2,0,0]=4 84 B9R1.8 NOCC1=CN=CC=C1 AC6038 [0,1,0,1,0,0|1,0,1]=4 85 B9R1.12 CCNCC1=CC=CO1 C77903 [0,1,0,1,0,0|0,0,2]=4 86 B9R1.15 CC1=C(CBr)C=CC=N1 F16424 [0,1,0,1,0,0|1,0,1]=4 87 B9R1.15 CC1=C(CCl)C=CC=N1 24248 [0,1,0,1,0,0|1,0,1]=4 88 B9R1.15 CC1=C(CCl)C=NC=C1 C72783 [0,1,0,1,0,0|1,0,1]=4 89 B9R1.15 CC1=C(CO)C=NC=C1 38669 [0,1,0,1,0,0|0,0,1]=3 90 B9R1.15 CC1=CC=CN=C1CN C72913 [0,1,0,1,0,0|1,0,1]=4 91 B9R1.15 CC1=NC=CC=C1CN 72802 [0,1,0,1,0,0|1,0,1]=4 92 B9R1.15 CC1=NC=CC=C1CN AB7634 [0,1,0,1,0,0|1,0,1]=4 93 B9R1.15 CC1=NC=CN=C1CO P10784 [0,1,0,1,0,0|1,0,1]=4 94 B9R1.15 CCC1=C(Br)C=CC=N1 P11641 [0,1,0,1,0,0|1,0,1]=4 95 B9R1.15 CCC1=C(Br)C=CN=C1 38064 [0,1,0,1,0,0|1,0,1]=4 96 B9R1.15 CCC1=C(F)C=CC=C1 F20938 [0,1,0,1,0,0|1,0,1]=4 97 B9R1.15 CCC1=C(O)C=CC=N1 71246 [0,1,0,1,0,0|0,0,1]=3 98 B9R1.15 CCC1=CC=CN=C1Br D80252 [0,1,0,1,0,0|1,0,1]=4 99 B9R1.15 CCC1=CC=CN=C1N 55791 [0,1,0,1,0,0|1,0,1]=4 100 B9R1.15 COC1=C(O)C=NC=C1 79066 [0,1,0,1,0,0|1,0,1]=4 101 B9R1.15 NC1=C(CO)C=CN=C1 F13531 [0,1,0,1,0,0|1,0,1]=4 102 B9R1.15 NC1=C(CO)C=NC=C1 28348 [0,1,0,1,0,0|1,0,1]=4 103 B9R1.15 NC1=CC=CN=C1CO H10562 [0,1,0,1,0,0|1,0,1]=4 104 B9R1.15 NCC1=CC=CN=C1O 55767 [0,1,0,1,0,0|1,0,1]=4 105 B9R1.15 O=C1NC=CC=C1CO P16012 [0,1,0,1,0,0|1,0,1]=4 106 B9R1.15 OCC1=C(Br)C=CN=C1 71972 [0,1,0,1,0,0|1,0,1]=4 107 B9R1.15 OCC1=C(Br)CCCC1 AC8357 [0,1,0,1,0,0|0,0,2]=4 108 B9R1.15 OCC1=C(F)C=CN=C1 P15839 [0,1,0,1,0,0|1,0,1]=4 109 B9R1.15 OCC1=C(O)C=NC=C1 D84251 [0,1,0,1,0,0|1,0,1]=4 110 B9R1.27 CC1=C(CO)N(C)N=C1 F30434 [0,1,0,1,0,0|2,0,0]=4 111 B9R1.33 CN1C=CC=C1CCN 70855 [0,1,0,1,0,0|2,0,0]=4 112 B9R1.33 CN1C=CC=C1CCO F13299 [0,1,0,1,0,0|1,0,0]=3 113 B9R1.33 CN1C=NC=C1CCO AT15579 [0,1,0,1,0,0|1,0,1]=4 114 B9R1.50 O[C@@H]1C=CCCCCC1 AT23384 [0,1,0,1,0,0|0,0,2]=4 115 B9R1.50 O[C@@H]1CCC=CCCC1 C76726 [0,1,0,1,0,0|0,0,2]=4 116 B9R1.69 CC1=C(O)C=C(I)C=C1 D76555 [0,1,0,1,0,0|0,0,2]=4 117 B9R1.69 CC1=C(O)C=CC(S)=C1 63544 [0,1,0,1,0,0|0,0,2]=4 118 B9R1.14 OCC1=C(CO)NN=C1 S10004 [0,1,0,1,0,0|2,0,0]=4 119 B9R1.14 OCC1=C(CO)SC=C1 W18906 [0,1,0,1,0,0|1,0,0]=3 120 B9R1.1 CC1=NN=C(CO)C=C1 P10568 [0,1,0,1,0,0|2,0,0]=4 121 B9R1.1 CCC1=CN=C(Br)C=C1 CS1557 [0,1,0,1,0,0|2,0,0]=4 122 B9R1.1 CCC1=CN=C(Cl)C=C1 72594 [0,1,0,1,0,0|2,0,0]=4 123 B9R1.1 CCC1=CN=C(O)C=C1 25325 [0,1,0,1,0,0|2,0,0]=4 124 B9R1.1 CCC1=NC=C(Br)C=C1 26547 [0,1,0,1,0,0|1,0,1]=4 125 B9R1.1 CCC1=NC=C(Cl)C=C1 C71513 [0,1,0,1,0,0|1,0,1]=4 126 B9R1.1 CCC1=NC=C(N)C=C1 C72111 [0,1,0,1,0,0|1,0,1]=4 127 B9R1.1 CCC1=NN=C(Cl)C=C1 59639 [0,1,0,1,0,0|2,0,0]=4 128 B9R1.1 CCC1=NNC(=O)C=C1 65671 [0,1,0,1,0,0|2,0,0]=4 129 B9R1.1 CN1CC=C(CO)CC1 AC1022 [0,1,0,1,0,0|1,0,1]=4 130 B9R1.1 OCC1=CC=C(S)C=C1 Y11017 [0,1,0,1,0,0|0,0,2]=4 131 B9R1.1 OCC1=NN=C(Cl)C=C1 P11311 [0,1,0,1,0,0|2,0,0]=4 132 B9R1.11 CCC(=O)C1=COC=C1 N14291 [0,1,0,1,0,0|2,0,0]=4 133 B9R1.11 CC[C@H](N)C1=CC=CO1 N16694 [0,1,0,1,0,0|0,0,2]=4 134 B9R1.11 O=C(CBr)C1=CC=CO1 D79351 [0,1,0,1,0,0|1,0,1]=4 135 B9R1.11 O=C(CO)C1=CC=CO1 AC4738 [0,1,0,1,0,0|1,0,1]=4 136 B9R1.21 CCC1=NOC(CO)=C1 D78962 [0,1,0,1,0,0|2,0,0]=4 137 B9R1.21 CCN1C=C(CO)C=N1 71382 [0,1,0,1,0,0|2,0,0]=4 138 B9R1.21 CSC1=CC=C(CO)O1 D93647 [0,1,0,1,0,0|1,0,0]=3 139 B9R1.21 O=CC1=CC=C(CO)N1 O11303 [0,1,0,1,0,0|1,0,1]=4 140 B9R1.132 CN1C(CO)=CN=C1N 77751 [0,1,0,1,0,0|2,0,0]=4 141 B9R1.132 CN1C(Cl)=CN=C1CO C74718 [0,1,0,1,0,0|2,0,0]=4 142 B9R1.6 C[C@H](Cl)C1=NC=CC=C1 F13294 [0,1,0,1,0,0|1,0,1]=4 143 B9R1.6 C[C@H](N)C1=CC=CC=C1 D77753 [0,1,0,1,0,0|1,0,1]=4 144 B9R1.6 C[C@H](N)C1=CC=CN=C1 20316 [0,1,0,1,0,0|2,0,0]=4 145 B9R1.6 C[C@H](N)C1=CC=CN=C1 74003 [0,1,0,1,0,0|2,0,0]=4 146 B9R1.6 C[C@H](N)C1=CC=CN=C1 74005 [0,1,0,1,0,0|2,0,0]=4 147 B9R1.6 C[C@H](N)C1=CC=CN=C1 F31031 [0,1,0,1,0,0|2,0,0]=4 148 B9R1.6 C[C@H](N)C1=CC=CN=C1 F31032 [0,1,0,1,0,0|2,0,0]=4 149 B9R1.6 C[C@H](O)C1=NC=CC=C1 A11519 [0,1,0,1,0,0|1,0,1]=4 150 B9R1.6 C[C@H](O)C1=NC=CC=C1 C16040 [0,1,0,1,0,0|1,0,1]=4