0 B7R0.4 C=C(C)CC\C=C\C T72820 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.4 C=CCOCC(=O)O D77063 [0,0,0,0,0,0|1,0,3]=4 2 B7R0.4 CC\C=C/CC(=O)O F18341 [0,0,0,0,0,0|0,0,2]=2 3 B7R0.4 COC\C=C\C(=O)O P17072 [0,0,0,0,0,0|1,0,1]=2 4 B6R0.4 C=C\C=C/C(=O)O C74528 [1,0,0,0,0,0|0,0,0]=1 5 B6R0.4 C=C\C=C\C(=O)O 35918 [1,0,0,0,0,0|0,0,0]=1 6 B6R0.4 CC#CCC(=O)O AT21835 [1,0,0,0,0,0|0,0,3]=4 7 B6R0.4 CCNCC(=O)O T72729 [1,0,0,0,0,0|1,0,2]=4 8 B6R0.6 CCO\C=C\C=O F18326 [1,0,0,0,0,0|1,0,1]=3 9 B6R0.6 O=C\C=C\C=C\[O-] 98104 [1,0,0,0,0,0|1,0,0]=2 10 B8R0.9 CNC(=O)NCC(=O)O AT23077 [0,1,0,0,0,0|2,0,1]=4 11 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [0,1,0,0,0,0|0,0,2]=3 12 B8R0.28 CC(C)C\C=C\C(N)=O 81121 [0,1,0,0,0,0|1,0,2]=4 13 B8R0.28 CN(C)C\C=C\C(N)=O D73436 [0,1,0,0,0,0|2,0,1]=4 14 B8R1.1 BrCC1=CC=C(Br)O1 55253 [0,0,0,1,0,0|2,0,1]=4 15 B8R1.1 CC1=CN=C(C=O)O1 AT17128 [0,0,0,1,0,0|3,0,0]=4 16 B8R1.1 CCC1=CC=C(S)S1 AT16555 [0,0,0,1,0,0|0,2,1]=4 17 B8R1.1 CCN1C=CC(O)=N1 AT14005 [0,0,0,1,0,0|2,0,1]=4 18 B8R1.1 COC1=CC=C(Br)S1 N10622 [0,0,0,1,0,0|2,1,0]=4 19 B8R1.1 N#CC1=CC=C(Cl)O1 AT17409 [0,0,0,1,0,0|2,0,1]=4 20 B8R1.1 NCC1=CC=C(Br)O1 79914 [0,0,0,1,0,0|2,0,1]=4 21 B8R1.1 NCC1=CC=C(Br)O1 94512 [0,0,0,1,0,0|2,0,1]=4 22 B8R1.1 O=C1C=C[C@H](CO)O1 A51108 [0,0,0,1,0,0|1,0,2]=4 23 B8R1.1 O=CC1=CN=C(O)S1 AT14773 [0,0,0,1,0,0|2,1,0]=4 24 B8R1.4 CC1=CC(I)=NC=C1 D87895 [0,0,0,1,0,0|3,0,0]=4 25 B8R1.4 CC1=CC=NC(I)=N1 N13215 [0,0,0,1,0,0|3,0,0]=4 26 B8R1.4 C[C@H]1CC(=O)C=CO1 F50263 [0,0,0,1,0,0|2,0,1]=4 27 B8R1.4 NC1=CC=CC(=S)N1 C15708 [0,0,0,1,0,0|2,1,0]=4 28 B8R1.4 O=C1C=CNC(=O)O1 C15625 [0,0,0,1,0,0|2,0,0]=3 29 B8R1.4 OC1=CC(I)=CN=C1 D74429 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.4 [2H]C1=CC=CC([2H])=C1 D99674 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.4 [2H]C1=CC=CC([2H])=N1 D98925 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.7 CC(=O)C1=CN=CO1 F19037 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.7 CC(=O)C1=COC=N1 AT18593 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.7 C[C@H](O)C1=CC=CS1 71923 [0,0,0,1,0,0|2,0,1]=4 35 B8R1.7 C[C@H](O)C1=CC=CS1 AT16382 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.7 C[C@H](O)C1=CC=CS1 AT16384 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.7 N=C(N)C1=CC=CN1 F18689 [0,0,0,1,0,0|3,0,0]=4 38 B8R1.7 NC(=O)C1=NOC=C1 AT19826 [0,0,0,1,0,0|3,0,0]=4 39 B8R1.7 NC(=S)C1=CC=CO1 F11945 [0,0,0,1,0,0|2,1,0]=4 40 B8R1.7 O=C(Cl)C1=COC=N1 D78648 [0,0,0,1,0,0|3,0,0]=4 41 B8R1.7 O=C(O)[C@@H]1C=CCN1 F10849 [0,0,0,1,0,0|1,0,2]=4 42 B8R1.7 O=C([O-])C1=NC=CO1 AT18513 [0,0,0,1,0,0|2,0,1]=4 43 B8R1.7 O=[S@](O)C1=CC=CS1 AT16558 [0,0,0,1,0,0|2,0,0]=3 44 B8R1.34 CC(=O)C=C1CCC1 F20871 [0,0,0,1,0,0|1,0,2]=4 45 B8R1.34 CC(=O)C=C1COC1 CS1989 [0,0,0,1,0,0|2,0,1]=4 46 B5R0.1 C\C=C/B(O)O D78549 [2,0,0,0,0,0|1,0,1]=4 47 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [2,0,0,0,0,0|1,0,1]=4 48 B7R0.2 C=CC(=O)C=C(C)C F12626 [1,1,0,0,0,0|2,0,0]=4 49 B7R0.2 CC\C(C)=C/C(=O)O 64163 [1,1,0,0,0,0|0,0,1]=3 50 B7R0.3 COC(=O)\C=C\C=O D90666 [1,1,0,0,0,0|1,0,0]=3 51 B7R0.3 COC(=O)\C=C\CO AT12483 [1,1,0,0,0,0|1,0,1]=4 52 B7R0.6 C=C(Br)CCC(=O)O C11119 [1,1,0,0,0,0|0,0,2]=4 53 B7R0.6 CC(=S)NCC(=O)O D92690 [1,1,0,0,0,0|1,0,1]=4 54 B9R0.23 C=C(CC(=O)O)C(=O)OC 20464 [0,2,0,0,0,0|1,0,1]=4 55 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50387 [0,2,0,0,0,0|0,0,2]=4 56 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50388 [0,2,0,0,0,0|0,0,2]=4 57 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50389 [0,2,0,0,0,0|0,0,2]=4 58 B7R1.2 CC1=CC=C(S)S1 AT16550 [1,0,0,1,0,0|0,2,0]=4 59 B7R1.2 CC1=CN=C(C)O1 AC5679 [1,0,0,1,0,0|2,0,0]=4 60 B7R1.2 CC1=CN=C(Cl)O1 AT18559 [1,0,0,1,0,0|2,0,0]=4 61 B7R1.2 CC1=NC=C(Br)O1 AT18670 [1,0,0,1,0,0|2,0,0]=4 62 B7R1.3 F[13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1 40525 [1,0,0,1,0,0|2,0,0]=4 63 B7R1.3 [15NH2]C1=CC=CC=C1 41405 [1,0,0,1,0,0|2,0,0]=4 64 B7R1.3 [2H]C1=CC=CC=C1 D98570 [1,0,0,1,0,0|2,0,0]=4 65 B7R1.3 [2H]C1=NC=CC=C1 D98277 [1,0,0,1,0,0|2,0,0]=4 66 B7R1.1 CCC1=CN=CO1 C77473 [1,0,0,1,0,0|1,0,1]=4 67 B7R1.1 OCC1=CC=CN1 AT16114 [1,0,0,1,0,0|1,0,1]=4 68 B7R1.4 CC1=C(Br)OC=C1 F53471 [1,0,0,1,0,0|2,0,0]=4 69 B7R1.4 CC1=C(S)C=CS1 A10974 [1,0,0,1,0,0|1,1,0]=4 70 B9R1.7 CCCC1=CC(=O)NO1 AC2645 [0,1,0,1,0,0|0,0,2]=4 71 B9R1.13 NC(=O)CC1=CC=CN1 72456 [0,1,0,1,0,0|2,0,0]=4 72 B9R1.13 O=C(O)CC1=CC=NN1 79593 [0,1,0,1,0,0|1,0,1]=4 73 B9R1.13 O=C(O)CC1=CSC=N1 AC3265 [0,1,0,1,0,0|1,0,1]=4 74 B9R1.34 CC1=CC(Cl)=CC(F)=N1 91500 [0,1,0,1,0,0|2,0,0]=4 75 B9R1.34 CC1=CC(F)=CC(F)=N1 C16435 [0,1,0,1,0,0|2,0,0]=4 76 B9R1.34 CC1=CC(I)=CC(C)=N1 O11249 [0,1,0,1,0,0|2,0,0]=4 77 B9R1.34 CC1=CC(N)=CC(=O)O1 W11226 [0,1,0,1,0,0|0,0,0]=2 78 B9R1.34 CC1=CC(N)=CC(O)=N1 D80759 [0,1,0,1,0,0|1,0,0]=3 79 B9R1.34 CC1=CC(O)=CC(Cl)=N1 C15794 [0,1,0,1,0,0|2,0,0]=4 80 B9R1.34 NC1=CC(Br)=CC(O)=C1 53862 [0,1,0,1,0,0|2,0,0]=4 81 B9R1.34 NC1=CC(O)=CC(O)=C1 11229 [0,1,0,1,0,0|2,0,0]=4 82 B9R1.34 [2H]C1=CC([2H])=CC(O)=C1 D99082 [0,1,0,1,0,0|2,0,0]=4 83 B9R1.41 CC(=O)C1=C(Br)C=CO1 AT17466 [0,1,0,1,0,0|2,0,0]=4 84 B9R1.41 CC(=O)C1=C(O)C=CS1 AT16388 [0,1,0,1,0,0|2,0,0]=4 85 B9R1.41 CC1=C(C(=O)Cl)OC=N1 AT23456 [0,1,0,1,0,0|2,0,0]=4 86 B9R1.41 CC1=C(C(=O)O)N=NN1 C16625 [0,1,0,1,0,0|2,0,0]=4 87 B9R1.41 CC1=C(C(=O)O)SN=C1 AT21154 [0,1,0,1,0,0|1,0,0]=3 88 B9R1.41 CC1=C(C(N)=O)N=CO1 58493 [0,1,0,1,0,0|2,0,0]=4 89 B9R1.41 CC1=CNC=C1C(=O)O 71038 [0,1,0,1,0,0|0,0,0]=2 90 B9R1.41 CC1=COC=C1C(=O)O 72440 [0,1,0,1,0,0|0,0,0]=2 91 B9R1.41 CC1=CON=C1C(N)=O 95085 [0,1,0,1,0,0|2,0,0]=4 92 B9R1.41 CC1=CSC=C1C(=O)Cl AT17065 [0,1,0,1,0,0|1,0,0]=3 93 B9R1.41 CN1C=CN=C1C(=O)Cl AT15683 [0,1,0,1,0,0|2,0,0]=4 94 B9R1.41 CN1N=CN=C1C(=O)O AT21353 [0,1,0,1,0,0|2,0,0]=4 95 B9R1.41 NC(=O)C1=C(F)C=CS1 92876 [0,1,0,1,0,0|2,0,0]=4 96 B9R1.41 NC(=O)C1=C(N)C=CO1 AC5297 [0,1,0,1,0,0|2,0,0]=4 97 B9R1.41 NC(=O)C1=C(O)C=CS1 75845 [0,1,0,1,0,0|2,0,0]=4 98 B9R1.41 NC1=C(C(=O)O)N=CN1 C90485 [0,1,0,1,0,0|2,0,0]=4 99 B9R1.41 NC1=CSN=C1C(=O)O AT21158 [0,1,0,1,0,0|2,0,0]=4 100 B9R1.41 O=C(O)C1=C(Br)OC=C1 AT17113 [0,1,0,1,0,0|1,0,0]=3 101 B9R1.41 O=C(O)C1=C(Cl)N=CS1 AT15210 [0,1,0,1,0,0|2,0,0]=4 102 B9R1.41 O=C(O)C1=C(F)NN=C1 C92334 [0,1,0,1,0,0|2,0,0]=4 103 B9R1.41 O=C(O)C1=CNC=C1Br AT16233 [0,1,0,1,0,0|1,0,0]=3 104 B9R1.41 O=C(O)C1=CNN=C1I E72213 [0,1,0,1,0,0|2,0,0]=4 105 B9R1.41 O=C(O)C1=CSC=C1Cl AT14983 [0,1,0,1,0,0|1,0,0]=3 106 B9R1.41 O=C(O)C1=NSC=C1I AT21161 [0,1,0,1,0,0|2,0,0]=4 107 B9R1.1 COC1=NNC(=O)C=C1 AT17771 [0,1,0,1,0,0|2,0,0]=4 108 B9R1.2 CC1=CN=CC(CO)=N1 O10143 [0,1,0,1,0,0|2,0,0]=4 109 B9R1.2 COC1=CC(O)=NC=C1 F17762 [0,1,0,1,0,0|2,0,0]=4 110 B9R1.2 COC1=CCC=C(C)C1 AC4015 [0,1,0,1,0,0|1,0,1]=4 111 B9R1.2 NCC1=CC(=O)NC=C1 37540 [0,1,0,1,0,0|2,0,0]=4 112 B9R1.2 NCC1=CC=CC(Cl)=N1 C72946 [0,1,0,1,0,0|2,0,0]=4 113 B9R1.2 NCC1=CC=CC(I)=C1 CK2420 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.2 NCC1=CC=CC(O)=N1 F10425 [0,1,0,1,0,0|1,0,0]=3 115 B9R1.2 [2H]CC1=CC=CC(F)=C1 D99661 [0,1,0,1,0,0|2,0,0]=4 116 B9R1.3 CC1=C(Br)C(=O)NC=C1 29620 [0,1,0,1,0,0|2,0,0]=4 117 B9R1.3 CC1=C(I)C(=O)C=CN1 D84797 [0,1,0,1,0,0|2,0,0]=4 118 B9R1.3 CC1=CC=CC(S)=C1C F20973 [0,1,0,1,0,0|1,1,0]=4 119 B9R1.3 CC1=CC=CC(S)=C1N AT19641 [0,1,0,1,0,0|1,1,0]=4 120 B9R1.3 CC1=CC=NC(C)=C1O F17537 [0,1,0,1,0,0|2,0,0]=4 121 B9R1.3 NC1=CC=CC(N)=C1O O10621 [0,1,0,1,0,0|2,0,0]=4 122 B9R1.3 NC1=CC=CC(O)=C1O 30915 [0,1,0,1,0,0|1,0,1]=4 123 B9R1.3 OC1=CC=CC(I)=C1O D82483 [0,1,0,1,0,0|1,0,1]=4 124 B9R1.11 COC(=O)C1=NOC=C1 AT19828 [0,1,0,1,0,0|2,0,0]=4 125 B9R1.11 COC(=O)C1=NSC=C1 AT21127 [0,1,0,1,0,0|2,0,0]=4 126 B9R1.11 C\C(=N/O)C1=CC=CS1 W18710 [0,1,0,1,0,0|2,0,0]=4 127 B9R1.11 O=C(CO)C1=CC=CS1 AC7083 [0,1,0,1,0,0|1,0,0]=3 128 B9R1.21 COC1=CC=C(C=O)O1 AT17092 [0,1,0,1,0,0|1,0,0]=3 129 B9R1.21 COC1=CC=C(C=O)S1 F53534 [0,1,0,1,0,0|1,1,0]=4 130 B9R1.21 CSC1=CC=C(C=O)O1 AT17272 [0,1,0,1,0,0|1,0,0]=3 131 B9R1.21 CSC1=CC=C(C=O)S1 T72147 [0,1,0,1,0,0|1,1,0]=4 132 B9R1.21 O=CC1=CC=C(CCl)O1 F11818 [0,1,0,1,0,0|1,0,1]=4 133 B9R1.6 NC(=O)C1=NC=CC=N1 C11052 [0,1,0,1,0,0|2,0,0]=4 134 B9R1.6 O=C(Cl)C1=CC=NC=C1 D78267 [0,1,0,1,0,0|1,0,1]=4 135 B9R1.6 O=C(O)C1=CCCNC1 C10916 [0,1,0,1,0,0|0,0,2]=4 136 B9R1.6 O=C(O)C1=CCCNC1 F13202 [0,1,0,1,0,0|0,0,2]=4 137 B9R1.6 O=C(O)C1=CCCOC1 SC1721 [0,1,0,1,0,0|0,0,2]=4 138 B9R1.6 O=C([O-])C1=NC=CC=C1 T71798 [0,1,0,1,0,0|0,0,2]=4 139 B9R1.6 O=[13C](O)C1=CC=CC=C1 F13987 [0,1,0,1,0,0|0,0,1]=3 140 B9R1.23 CC1=C(C)OC(C=O)=C1 F30227 [0,1,0,1,0,0|2,0,0]=4 141 B9R1.23 O=CC1=CC(Br)=C(Br)O1 I10154 [0,1,0,1,0,0|2,0,0]=4 142 B9R1.35 CC(=O)C1=CC=C(Br)N1 C90268 [0,1,0,1,0,0|2,0,0]=4 143 B9R1.35 CC(=O)C1=CC=C(Br)O1 O10305 [0,1,0,1,0,0|1,0,0]=3 144 B9R1.35 CC(=O)C1=NC(C)=CN1 I10088 [0,1,0,1,0,0|2,0,0]=4 145 B9R1.35 CC1=CC=C([C@H](C)N)O1 N12562 [0,1,0,1,0,0|1,0,1]=4 146 B9R1.35 CC1=CC=C([C@H](C)N)O1 Y12182 [0,1,0,1,0,0|1,0,1]=4 147 B9R1.35 CC1=NC(C(=O)O)=NO1 A10653 [0,1,0,1,0,0|2,0,0]=4 148 B9R1.35 CC1=NOC(C(=O)O)=N1 72017 [0,1,0,1,0,0|2,0,0]=4 149 B9R1.35 CC1=NSC(C(=O)O)=C1 AT21155 [0,1,0,1,0,0|2,0,0]=4 150 B9R1.35 CN1C=CC(C(=O)Cl)=N1 79491 [0,1,0,1,0,0|2,0,0]=4 151 B9R1.35 CN1CC(C(=O)O)=CO1 F12190 [0,1,0,1,0,0|2,0,0]=4 152 B9R1.35 C[C@H](Cl)C1=CC=C(Cl)O1 55261 [0,1,0,1,0,0|1,0,1]=4 153 B9R1.35 C[C@H](N)C1=CC=C(Br)O1 Y12846 [0,1,0,1,0,0|1,0,1]=4 154 B9R1.35 C[C@H](O)C1=CC=C(Cl)O1 55260 [0,1,0,1,0,0|1,0,1]=4 155 B9R1.35 NC(=O)C1=CC(Br)=CS1 C76680 [0,1,0,1,0,0|2,0,0]=4 156 B9R1.35 NC1=CN=C(C(=O)O)S1 38504 [0,1,0,1,0,0|2,0,0]=4 157 B9R1.35 NC1=CN=C(C(=O)O)S1 70896 [0,1,0,1,0,0|2,0,0]=4 158 B9R1.35 NC1=CSC(C(=O)O)=C1 AC7156 [0,1,0,1,0,0|1,0,0]=3 159 B9R1.35 NC1=NOC(C(=O)O)=C1 D78674 [0,1,0,1,0,0|2,0,0]=4 160 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 86111 [0,1,0,1,0,0|0,0,2]=4 161 B9R1.35 O=C(Cl)C1=CC=C(Cl)O1 AT17320 [0,1,0,1,0,0|2,0,0]=4 162 B9R1.35 O=C(O)C1=CC(O)=CS1 AT16393 [0,1,0,1,0,0|1,0,0]=3 163 B9R1.35 O=C(O)C1=CC=C(Br)N1 O11354 [0,1,0,1,0,0|1,0,0]=3 164 B9R1.35 O=C(O)C1=CC=C(Cl)N1 AT16176 [0,1,0,1,0,0|1,0,0]=3 165 B9R1.35 O=C(O)C1=CN=C(Cl)N1 AT15386 [0,1,0,1,0,0|2,0,0]=4 166 B9R1.35 O=C(O)C1=CN=C(I)O1 C91097 [0,1,0,1,0,0|2,0,0]=4 167 B9R1.35 O=C(O)C1=CSC(S)=N1 AT14870 [0,1,0,1,0,0|2,0,0]=4 168 B9R1.35 O=C(O)C1=NC(Cl)=CS1 AT14689 [0,1,0,1,0,0|2,0,0]=4 169 B9R1.69 CC1=C(C)N=C(Br)C=C1 F16237 [0,1,0,1,0,0|2,0,0]=4 170 B9R1.69 CC1=C(C)N=C(O)C=C1 F51184 [0,1,0,1,0,0|1,0,0]=3 171 B9R1.69 CC1=C(C)NC(=O)C=C1 F52969 [0,1,0,1,0,0|1,0,0]=3 172 B9R1.69 CC1=C(N)C=CC(S)=C1 AT20958 [0,1,0,1,0,0|1,1,0]=4 173 B9R1.69 CC1=C(S)C=CC(Br)=C1 AT20848 [0,1,0,1,0,0|2,0,0]=4 174 B9R1.69 CC1=CC(N)=C(S)C=C1 AT19644 [0,1,0,1,0,0|2,0,0]=4 175 B9R1.69 CC1=CC(S)=C(Cl)C=C1 AT20814 [0,1,0,1,0,0|1,1,0]=4 176 B9R1.69 CC1=CC(S)=C(N)C=C1 AT19639 [0,1,0,1,0,0|1,1,0]=4 177 B9R1.69 CC1=CC(S)=C(N)C=C1 AT19640 [0,1,0,1,0,0|1,1,0]=4 178 B9R1.69 CC1=CC=C(I)C(=O)N1 93733 [0,1,0,1,0,0|1,0,0]=3 179 B9R1.69 CC1=CC=C(N)C(N)=N1 C16371 [0,1,0,1,0,0|2,0,0]=4 180 B9R1.69 CC1=CC=C(N)C(O)=N1 68793 [0,1,0,1,0,0|1,0,0]=3 181 B9R1.69 CC1=CN=C(O)C=C1C AT24357 [0,1,0,1,0,0|2,0,0]=4 182 B9R1.69 CC1=NC(=O)C(N)=CN1 O11345 [0,1,0,1,0,0|2,0,0]=4 183 B9R1.69 NC1=CC(O)=C(Br)C=C1 C91066 [0,1,0,1,0,0|2,0,0]=4 184 B9R1.69 NC1=CC=C(Br)C(=O)N1 AT18218 [0,1,0,1,0,0|2,0,0]=4 185 B9R1.69 OC1=C(I)C=CC(Cl)=N1 N10090 [0,1,0,1,0,0|2,0,0]=4 186 B9R1.69 OC1=CC(I)=C(F)C=C1 79298 [0,1,0,1,0,0|2,0,0]=4 187 B9R1.69 OC1=CC(S)=C(O)C=C1 79473 [0,1,0,1,0,0|2,0,0]=4 188 B9R1.69 OC1=NC(Br)=C(I)C=C1 N10163 [0,1,0,1,0,0|2,0,0]=4 189 B9R1.69 OC1=NC(Cl)=C(Br)C=C1 AC3279 [0,1,0,1,0,0|2,0,0]=4