0 B10R1.39 CCC1=C(C(=O)O)C=NN1 CS13815 [0,0,0,0,0,0|4,0,0]=4 1 B10R1.39 CCN1C=NC=C1C(=O)O CS16966 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.39 CCN1C=NC=C1[N+](=O)[O-] MC106200 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.39 COC1=CSC=C1C(=O)O CS19448 [0,0,0,0,0,0|4,0,0]=4 4 B9R1.14 CCN1C=CN=C1C=O CS13816 [1,0,0,0,0,0|1,0,0]=2 5 B9R1.41 CC(=O)C1=C(C)N=CS1 MC442175 [1,0,0,0,0,0|3,0,0]=4 6 B9R1.41 CC(=O)C1=C(C)ON=C1 MC430702 [1,0,0,0,0,0|3,0,0]=4 7 B9R1.41 CC(=O)C1=C(I)C=CS1 MC443438 [1,0,0,0,0,0|3,0,0]=4 8 B9R1.41 CC(=O)C1=CNC=C1C MC442581 [1,0,0,0,0,0|2,0,0]=3 9 B9R1.41 CC(C)C1=NC=CN1C CS20757 [1,0,0,0,0,0|2,0,1]=4 10 B9R1.41 CC1=C(C(=O)O)C=CO1 CS21668 [1,0,0,0,0,0|3,0,0]=4 11 B9R1.41 CC1=C(C(=O)O)C=CS1 CS21702 [1,0,0,0,0,0|3,0,0]=4 12 B9R1.41 CC1=C(C(=O)O)NC=C1 MC106666 [1,0,0,0,0,0|3,0,0]=4 13 B9R1.41 CC1=C(C(=O)O)SC=C1 CS23026 [1,0,0,0,0,0|3,0,0]=4 14 B9R1.41 CC1=CSC=C1C(=O)O CS14827 [1,0,0,0,0,0|3,0,0]=4 15 B9R1.41 CN1C=CN=C1C(=N)N MC113031 [1,0,0,0,0,0|3,0,0]=4 16 B9R1.41 CN1C=CN=C1C(=O)O CS20745 [1,0,0,0,0,0|2,0,0]=3 17 B9R1.41 CN1C=NC=C1C(=O)O CS20748 [1,0,0,0,0,0|2,0,0]=3 18 B9R1.41 CN1C=NC=C1[N+](=O)[O-] CS20767 [1,0,0,0,0,0|3,0,0]=4 19 B9R1.41 CN1N=CC=C1C(=O)O CS17278 [1,0,0,0,0,0|2,0,0]=3 20 B9R1.41 CN1N=NC=C1C(=O)O MC115903 [1,0,0,0,0,0|3,0,0]=4 21 B9R1.41 NC(=O)C1=CC=CN1N CS20727 [1,0,0,0,0,0|2,0,0]=3 22 B11R1.59 CCC1=NNC=C1C(=O)OC CS17959 [0,1,0,0,0,0|3,0,0]=4 23 B11R1.178 O=C(O)C1=CC=NN1C(F)F MC429166 [0,1,0,0,0,0|3,0,0]=4 24 B11R1.193 NC(=O)C1=CC=CN1NC=O MC111093 [0,1,0,0,0,0|2,0,1]=4 25 B11R1.471 CCN1N=CC(Br)=C1[N+](=O)[O-] MC425865 [0,1,0,0,0,0|3,0,0]=4 26 B11R2.106 O=C1CCCN2C=NC=C12 CS16453 [0,0,0,1,0,0|1,0,0]=2 27 B11R2.106 O=C1CCCN2N=CC=C12 MC443656 [0,0,0,1,0,0|1,0,0]=2 28 B11R2.106 O=C1COCC2=C1C=CN2 MC104839 [0,0,0,1,0,0|3,0,0]=4 29 B11R1.53 CC(=O)C1=C(C#N)C=CC=C1 CS21523 [0,0,0,0,0,1|2,0,1]=4 30 B11R1.53 CCC1=C(C(=O)O)C=CC=C1 CS15281 [0,0,0,0,0,1|2,0,0]=3 31 B11R1.53 CCC1=C(C(=O)O)C=CC=N1 CS12568 [0,0,0,0,0,1|2,0,0]=3 32 B11R1.53 CCC1=C(C(=O)O)C=CN=C1 CS15310 [0,0,0,0,0,1|2,0,0]=3 33 B11R1.53 COC1=C(C(=O)Cl)C=CC=C1 MC40492 [0,0,0,0,0,1|3,0,0]=4 34 B11R1.53 COC1=C(C(=O)O)C=CC=C1 CS15086 [0,0,0,0,0,1|3,0,0]=4 35 B11R1.53 COC1=C(C(=O)O)C=CC=N1 CS20330 [0,0,0,0,0,1|3,0,0]=4 36 B11R1.53 COC1=C(C(=O)O)C=CN=C1 CS10492 [0,0,0,0,0,1|3,0,0]=4 37 B11R1.53 COC1=C(C(C)=O)C=CC=C1 MC41261 [0,0,0,0,0,1|2,0,0]=3 38 B11R1.53 COC1=C(C(C)=O)C=CN=C1 MC105760 [0,0,0,0,0,1|2,0,0]=3 39 B11R1.53 COC1=C(C(C)=O)C=NC=C1 MC102690 [0,0,0,0,0,1|2,0,0]=3 40 B11R1.53 COC1=CC=CN=C1C(=O)O CS22335 [0,0,0,0,0,1|3,0,0]=4 41 B11R1.53 COC1=CC=CN=C1C(C)=O CS16598 [0,0,0,0,0,1|2,0,0]=3 42 B11R1.53 COC1=CC=NC=C1C(=O)O CS13273 [0,0,0,0,0,1|3,0,0]=4 43 B11R1.53 COC1=NC=CC=C1C(C)=O MC102691 [0,0,0,0,0,1|2,0,0]=3 44 B11R1.53 NC(=O)C1=C(CBr)C=CC=C1 CS16759 [0,0,0,0,0,1|3,0,0]=4 45 B11R1.266 CC(=O)C1=CC=CC(C#N)=C1 MC33169 [0,0,0,0,0,1|2,0,1]=4 46 B11R1.266 CC(=O)c1cccc(CCl)c1 MC30280 [0,0,0,0,0,1|2,0,0]=3 47 B11R1.266 CCC1=CC=CC(C(=N)N)=N1 MC104284 [0,0,0,0,0,1|3,0,0]=4 48 B11R1.266 CCC1=CC=CC(C(=O)O)=N1 CS21756 [0,0,0,0,0,1|2,0,0]=3 49 B11R1.266 CNC1=CC=CC(C(=O)O)=N1 CS18139 [0,0,0,0,0,1|3,0,0]=4 50 B11R1.266 COC1=CC(C(C)=O)=NC=C1 MC442668 [0,0,0,0,0,1|3,0,0]=4 51 B11R1.266 COC1=CC=CC(C(=O)Cl)=C1 MC40493 [0,0,0,0,0,1|3,0,0]=4 52 B11R1.266 COC1=CC=CC(C(=O)O)=C1 MC40298 [0,0,0,0,0,1|3,0,0]=4 53 B11R1.266 COC1=CC=CC(C(=O)O)=N1 CS18200 [0,0,0,0,0,1|3,0,0]=4 54 B11R1.266 CSC1=NC=CC(C(C)=O)=N1 CS14547 [0,0,0,0,0,1|3,0,0]=4 55 B11R1.266 NC(=O)C1=CC(CBr)=CC=C1 CS16760 [0,0,0,0,0,1|3,0,0]=4 56 B11R1.266 NC(=O)C1=NC(CO)=CC=C1 MC434007 [0,0,0,0,0,1|3,0,0]=4 57 B11R1.266 NCC1=CC=CC(C(=O)O)=C1 CS21006 [0,0,0,0,0,1|3,0,0]=4 58 B11R1.266 O=C(Cl)C1=CC(CCl)=CC=C1 MC40457 [0,0,0,0,0,1|3,0,0]=4 59 B11R1.266 O=C(O)C1=CC(CBr)=CC=C1 MC30291 [0,0,0,0,0,1|3,0,0]=4 60 B11R1.266 O=C(O)C1=CC(CCl)=CC=C1 CS18966 [0,0,0,0,0,1|3,0,0]=4 61 B11R1.266 O=C(O)C1=NC(CBr)=CC=C1 MC431950 [0,0,0,0,0,1|3,0,0]=4 62 B8R1.11 CCN1C=NC=C1N MC106195 [2,0,0,0,0,0|2,0,0]=4 63 B8R1.11 CCN1N=CC=C1N MC444111 [2,0,0,0,0,0|2,0,0]=4 64 B8R1.11 CN1C=CN=C1C=O CS17882 [2,0,0,0,0,0|1,0,0]=3 65 B8R1.11 CN1N=CC=C1C=O CS18205 [2,0,0,0,0,0|1,0,0]=3 66 B8R1.11 CN1N=CN=C1C=O MC106469 [2,0,0,0,0,0|2,0,0]=4 67 B8R1.11 CN1N=NC=C1C=O MC107582 [2,0,0,0,0,0|2,0,0]=4 68 B8R1.7 CC(=O)C1=CC=CO1 CS18634 [2,0,0,0,0,0|1,0,0]=3 69 B8R1.7 CC(=O)C1=CC=CS1 CS19387 [2,0,0,0,0,0|1,0,0]=3 70 B8R1.7 CC(=O)C1=CC=NO1 CS15344 [2,0,0,0,0,0|2,0,0]=4 71 B8R1.7 CC(=O)C1=CNC=N1 CS20378 [2,0,0,0,0,0|1,0,1]=4 72 B8R1.7 CC(=O)C1=CSC=C1 CS18739 [2,0,0,0,0,0|2,0,0]=4 73 B8R1.7 CC(=O)C1=CSC=N1 CS13244 [2,0,0,0,0,0|1,0,1]=4 74 B8R1.7 CC(=O)C1=NC=CO1 CS20443 [2,0,0,0,0,0|1,0,1]=4 75 B8R1.7 CC(=O)C1=NC=CS1 CS22755 [2,0,0,0,0,0|1,0,1]=4 76 B8R1.7 CC(=O)C1=NNC=C1 CS13441 [2,0,0,0,0,0|1,0,1]=4 77 B8R1.7 CC(=O)C1=NOC=C1 MC116141 [2,0,0,0,0,0|1,0,1]=4 78 B8R1.7 NC(=O)C1=NC=CN1 CS15603 [2,0,0,0,0,0|2,0,0]=4 79 B8R1.7 O=C(O)C1=CC=CN1 CS17766 [2,0,0,0,0,0|1,0,0]=3 80 B8R1.7 O=C(O)C1=CC=CO1 CS16202 [2,0,0,0,0,0|2,0,0]=4 81 B8R1.7 O=C(O)C1=CC=CS1 MC41710 [2,0,0,0,0,0|2,0,0]=4 82 B8R1.7 O=C(O)C1=NC=CN1 CS19852 [2,0,0,0,0,0|2,0,0]=4 83 B8R1.7 O=[N+]([O-])C1=CC=CN1 CS13256 [2,0,0,0,0,0|2,0,0]=4 84 B10R1.59 CC(=O)C1=C(C)SC(C)=C1 CS20462 [1,1,0,0,0,0|2,0,0]=4 85 B10R1.59 CC(=O)C1=CC(C)=NN1C CS16943 [1,1,0,0,0,0|1,0,0]=3 86 B10R1.59 CN1N=C(Br)C=C1C(=O)O MC106333 [1,1,0,0,0,0|2,0,0]=4 87 B10R1.149 CN1C=CC=C1C(O)CN MC107741 [1,1,0,0,0,0|0,0,2]=4 88 B10R1.149 COC(=O)C1=C(C)C=CS1 MC20532 [1,1,0,0,0,0|2,0,0]=4 89 B10R1.149 COC(=O)C1=C(C)SC=C1 CS12807 [1,1,0,0,0,0|2,0,0]=4 90 B10R1.149 COC(=O)C1=CC=CN1N CS15888 [1,1,0,0,0,0|1,0,0]=3 91 B10R1.149 COC(=O)C1=CC=NN1C CS16991 [1,1,0,0,0,0|1,0,0]=3 92 B10R1.192 CN1N=CC(I)=C1C(=O)O CS13419 [1,1,0,0,0,0|2,0,0]=4 93 B10R1.194 CC(=O)C1=CNC(Br)=C1C MC442582 [1,1,0,0,0,0|2,0,0]=4 94 B10R1.194 CN1C(Br)=CC=C1C(=O)O CS12581 [1,1,0,0,0,0|1,0,0]=3 95 B12R1.46 CCC1=C(C(=O)O)C=C(I)C=C1 MC111699 [0,1,0,0,0,1|2,0,0]=4 96 B12R1.46 COC1=C(C(C)=O)C=C(Cl)C=C1 MC442666 [0,1,0,0,0,1|2,0,0]=4 97 B12R1.46 COC1=C(C(C)=O)C=C(F)C=C1 MC41253 [0,1,0,0,0,1|2,0,0]=4 98 B12R1.57 COC1=C(C(C)=O)C=CC(Br)=C1 CS16731 [0,1,0,0,0,1|2,0,0]=4 99 B12R1.57 COC1=C(C(C)=O)C=CC(F)=C1 MC31158 [0,1,0,0,0,1|2,0,0]=4 100 B12R1.57 COC1=C(C(C)=O)C=NC(N)=C1 MC429827 [0,1,0,0,0,1|2,0,0]=4 101 B12R1.57 COC1=CC(Br)=CN=C1C(C)=O CS17619 [0,1,0,0,0,1|2,0,0]=4 102 B12R1.77 COC(=O)C1=C(CBr)C=CC=C1 CS18185 [0,1,0,0,0,1|2,0,0]=4 103 B12R1.77 COC(=O)C1=C(OC)C=NC=C1 MC431681 [0,1,0,0,0,1|2,0,0]=4 104 B12R1.77 COC(=O)C1=C(OC)N=CC=C1 CS13707 [0,1,0,0,0,1|2,0,0]=4 105 B12R1.77 COC(=O)C1=CN=CC=C1OC MC425461 [0,1,0,0,0,1|2,0,0]=4 106 B12R1.77 COC(=O)C1=NC=CC=C1OC CS22344 [0,1,0,0,0,1|2,0,0]=4 107 B12R1.77 COC1=C(C(=O)CBr)C=CC=C1 CS11020 [0,1,0,0,0,1|2,0,0]=4 108 B12R1.87 COC1=C(C(C)=O)C=CC=C1Br MC442667 [0,1,0,0,0,1|2,0,0]=4 109 B12R1.87 COC1=C(C(C)=O)C=CC=C1O MC443238 [0,1,0,0,0,1|2,0,0]=4 110 B12R1.261 CC(C)C1=C(C(=O)O)C=CC=C1 MC433703 [0,1,0,0,0,1|2,0,0]=4 111 B12R1.283 CCOC1=C(C(=O)O)C=CC=C1 CS13616 [0,1,0,0,0,1|2,0,0]=4 112 B12R1.283 CCOC1=CC=CN=C1C(=O)O MC41614 [0,1,0,0,0,1|2,0,0]=4 113 B12R1.283 CCSC1=C(C(=O)O)C=CN=C1 MC107905 [0,1,0,0,0,1|2,0,0]=4 114 B12R1.437 COC1=C(C(C)=O)C(C)=CC=C1 MC106370 [0,1,0,0,0,1|2,0,0]=4 115 B12R1.437 COC1=CC=CC(Br)=C1C(C)=O CS17977 [0,1,0,0,0,1|2,0,0]=4 116 B12R1.437 COC1=CC=CC(Cl)=C1C(C)=O CS17184 [0,1,0,0,0,1|2,0,0]=4 117 B12R1.437 COC1=CC=CC(F)=C1C(C)=O MC430014 [0,1,0,0,0,1|2,0,0]=4 118 B12R1.437 COc1cccc(O)c1C(C)=O MC433242 [0,1,0,0,0,1|2,0,0]=4 119 B12R1.56 CCC1=C(Br)C=CC(C(=O)O)=C1 MC428381 [0,1,0,0,0,1|2,0,0]=4 120 B12R1.56 CCC1=C(N)C=CC(C(=O)O)=C1 MC30294 [0,1,0,0,0,1|2,0,0]=4 121 B12R1.56 COC1=C(F)C=CC(C(C)=O)=C1 MC30272 [0,1,0,0,0,1|2,0,0]=4 122 B12R1.56 COC1=C(O)C=CC(C(C)=O)=C1 CS14549 [0,1,0,0,0,1|2,0,0]=4 123 B12R1.258 CC(=O)C1=CC(C(C)C)=CC=C1 MC443482 [0,1,0,0,0,1|1,0,0]=3 124 B12R1.258 CC(=O)C1=CC=CC(C(C)=O)=C1 MC428364 [0,1,0,0,0,1|1,0,1]=4 125 B12R1.258 CC(=O)C1=CC=CC(C(C)=O)=N1 CS18616 [0,1,0,0,0,1|1,0,1]=4 126 B12R1.258 CC(C)C1=CC=CC(C(=O)O)=N1 MC102189 [0,1,0,0,0,1|2,0,0]=4 127 B12R1.279 CCCC1=CC=CC(C(=O)O)=C1 MC431660 [0,1,0,0,0,1|2,0,0]=4 128 B12R1.279 CCOC1=CC=CC(C(=O)O)=C1 MC443261 [0,1,0,0,0,1|2,0,0]=4 129 B12R1.435 CCC(=O)C1=CC(OC)=CC=C1 CS22346 [0,1,0,0,0,1|2,0,0]=4 130 B12R1.435 CNC(=O)C1=CC(CN)=CC=C1 MC100301 [0,1,0,0,0,1|2,0,0]=4 131 B12R1.435 COC(=O)C1=CC(CBr)=CC=C1 CS21662 [0,1,0,0,0,1|2,0,0]=4 132 B12R1.435 COC(=O)C1=CC(CN)=CC=C1 CS11610 [0,1,0,0,0,1|2,0,0]=4 133 B12R1.435 COC(=O)C1=NC(CBr)=CC=C1 CS21402 [0,1,0,0,0,1|2,0,0]=4 134 B12R1.435 COC(=O)C1=NC(OC)=CC=C1 MC425550 [0,1,0,0,0,1|2,0,0]=4 135 B12R1.435 COC(=O)c1cccc(CO)n1 MC434008 [0,1,0,0,0,1|2,0,0]=4 136 B12R1.435 COC1=CC=CC(C(=O)CBr)=C1 CS11021 [0,1,0,0,0,1|2,0,0]=4 137 B12R1.440 CCC1=CC=CC(C(=O)O)=C1N MC442315 [0,1,0,0,0,1|2,0,0]=4 138 B12R1.440 COC1=CC=CC(C(C)=O)=C1O MC103731 [0,1,0,0,0,1|2,0,0]=4 139 B12R1.453 CCC1=CC(C(=O)O)=C(N)C=C1 MC442593 [0,1,0,0,0,1|2,0,0]=4 140 B12R1.453 COC1=CC(C(C)=O)=C(O)C=C1 MC446638 [0,1,0,0,0,1|2,0,0]=4 141 B12R1.607 CCC1=NN(CC)C(C(=O)O)=C1 CS14055 [0,2,0,0,0,0|2,0,0]=4 142 B12R1.800 CCC1=C(Br)NC(C)=C1C(C)=O MC107092 [0,2,0,0,0,0|2,0,0]=4 143 B10R1.61 CC(=O)C1=C(C)C=CC=C1 CS19710 [0,0,1,1,0,0|1,0,1]=4 144 B10R1.4 CCOC1=CC=CN=C1C MC443397 [0,0,1,1,0,0|2,0,0]=4 145 B10R1.113 CC(=O)C1=CC=CC(C)=C1 CS19159 [0,0,1,1,0,0|1,0,1]=4 146 B10R1.113 CC(=O)C1=NC(C)=CC=C1 CS18426 [0,0,1,1,0,0|0,0,2]=4 147 B10R2.7 C1=CN2CCCNC2=N1 CS15392 [1,0,0,1,0,0|2,0,0]=4 148 B10R2.32 O=C1CCC2=C1SC=C2 MC429082 [1,0,0,1,0,0|2,0,0]=4 149 B12R2.1081 O=C1CCCC2=C1C=CC=N2 CS18351 [0,0,0,1,0,1|1,0,0]=3 150 B12R2.1081 O=C1CCCC2=C1C=CN=C2 CS16479 [0,0,0,1,0,1|1,0,0]=3 151 B12R2.1081 O=C1CCCC2=C1C=NC=C2 CS18873 [0,0,0,1,0,1|1,0,0]=3 152 B12R2.1081 O=C1CCCC2=C1N=CC=C2 CS15049 [0,0,0,1,0,1|1,0,0]=3 153 B12R2.1081 O=C1CCCC2=CC=CC=C12 CS14809 [0,0,0,1,0,1|1,0,0]=3 154 B12R2.1081 O=C1CCNC2=CC=CC=C12 CS15321 [0,0,0,1,0,1|2,0,0]=4 155 B12R2.1081 O=C1CCNC2=CC=CC=C12 MC441207 [0,0,0,1,0,1|2,0,0]=4 156 B12R2.1081 O=C1CCOC2=CC=CC=C12 CS22800 [0,0,0,1,0,1|2,0,0]=4 157 B12R2.1081 O=C1COCC2=C1C=CC=C2 MC41773 [0,0,0,1,0,1|2,0,0]=4 158 B12R2.1081 O=C1NCCC2=CC=CC=C12 CS17872 [0,0,0,1,0,1|2,0,0]=4 159 B12R2.1081 O=C1NCCC2=CC=NC=C12 MC104301 [0,0,0,1,0,1|2,0,0]=4 160 B12R2.1081 O=C1OCCC2=CC=CC=C12 CS12987 [0,0,0,1,0,1|2,0,0]=4 161 B12R2.2028 O=C1CC(Br)C2=CC=CC=C12 CS22129 [0,0,0,1,0,1|2,0,0]=4 162 B12R2.114 O=C1CCCC2=C(C=CS2)N1 MC121300 [0,0,0,1,0,1|2,0,0]=4 163 B12R2.196 CN1C=CC2=C1CCCC2=O MC425749 [0,1,0,1,0,0|2,0,0]=4 164 B10R1.20 CCC1=C(C=O)C=CC=C1 MC20141 [1,0,0,0,0,1|1,0,0]=3 165 B10R1.20 CNC1=C(C=O)C=CC=C1 CS17054 [1,0,0,0,0,1|2,0,0]=4 166 B10R1.20 COC1=C(C=O)C=CC=N1 CS20317 [1,0,0,0,0,1|2,0,0]=4 167 B10R1.20 COC1=C(C=O)C=CN=C1 MC442707 [1,0,0,0,0,1|2,0,0]=4 168 B10R1.20 COC1=CC=NC=C1C=O MC442745 [1,0,0,0,0,1|2,0,0]=4 169 B10R1.20 NCC1=C(C=O)C=CC=N1 MC33472 [1,0,0,0,0,1|2,0,0]=4 170 B10R1.172 CCC1=CC=CC(C=O)=C1 CS11688 [1,0,0,0,0,1|1,0,0]=3 171 B10R1.172 COC1=CC=CC(C=O)=C1 CS19170 [1,0,0,0,0,1|2,0,0]=4 172 B10R1.172 COC1=CC=CC(C=O)=N1 CS20321 [1,0,0,0,0,1|2,0,0]=4 173 B10R1.172 O=CC1=CC(CBr)=CC=C1 MC430420 [1,0,0,0,0,1|2,0,0]=4 174 B12R1.75 COC1=C(OC(C)=O)C=CC=C1 MC40006 [0,0,0,0,0,2|2,0,0]=4 175 B12R1.438 COC1=CC=CC(CC(C)=O)=C1 CS22343 [0,0,0,0,0,2|2,0,0]=4