0 B13R2.369 C1=CC=C2C(=C1)C=C(C(=N2)Br)Br PI-50065 [0,0,0,0,0,0|3,0,0]=3 1 B13R2.369 C1=CC=C2C=C(C(=CC2=C1)Br)Br PI-18146 [0,0,0,0,0,0|3,0,0]=3 2 B13R2.369 C1=CC=C2C=C(C(=CC2=C1)N)O PI-25656 [0,0,0,0,0,0|2,0,0]=2 3 B13R2.369 CC1=CC2=CC=CC=C2N=C1Cl PI-29715 [0,0,0,0,0,0|3,0,0]=3 4 B13R2.369 Cc1cc2ccccc2cc1C PI-25704 [0,0,0,0,0,0|3,0,0]=3 5 B13R2.369 NC1=C(C)N=C2C=CC=CC2=C1 PI-46688 [0,0,0,0,0,0|3,0,0]=3 6 B13R2.369 Nc1cc2ccccc2cc1N PI-25833 [0,0,0,0,0,0|3,0,0]=3 7 B13R2.369 O=c1oc2ccccc2cc1N PI-17434 [0,0,0,0,0,0|1,0,0]=1 8 B13R2.369 Oc1cc2ccccc2cc1O PI-32469 [0,0,0,0,0,0|1,0,1]=2 9 B12R2.24 BrC1=CC=C2N=CC=CC2=C1 PI-41127 [1,0,0,0,0,0|3,0,0]=4 10 B12R2.24 Brc1ccc2c(c1)ccnc2 PI-17753 [1,0,0,0,0,0|3,0,0]=4 11 B12R2.24 Brc1ccc2ccccc2c1 PI-11812 [1,0,0,0,0,0|2,0,0]=3 12 B12R2.24 C1=CC(=CC2=C1C=CN=C2)O PI-17780 [1,0,0,0,0,0|2,0,0]=3 13 B12R2.24 C1=CC(=NC2=C1C=NC=C2)N PI-48335 [1,0,0,0,0,0|3,0,0]=4 14 B12R2.24 C1=CC2=C(C=C(C=C2)N)N=C1 PI-45912 [1,0,0,0,0,0|3,0,0]=4 15 B12R2.24 C1=CC2=C(C=CC(=C2)Br)N=C1 PI-29666 [1,0,0,0,0,0|3,0,0]=4 16 B12R2.24 C1=CC2=C(C=CC(=C2)Cl)N=C1 PI-11112 [1,0,0,0,0,0|3,0,0]=4 17 B12R2.24 C1=CC2=C(C=CC(=N2)Cl)N=C1 PI-45472 [1,0,0,0,0,0|3,0,0]=4 18 B12R2.24 C1=CC2=C(C=CN=C2)C=C1N PI-48190 [1,0,0,0,0,0|3,0,0]=4 19 B12R2.24 C1=CC2=CC(=O)NC=C2C=C1 PI-29911 [1,0,0,0,0,0|2,0,0]=3 20 B12R2.24 C1=CC2=NC=C(C=C2N=C1)I PI-45476 [1,0,0,0,0,0|3,0,0]=4 21 B12R2.24 C1=CC2=NC=C(C=C2N=C1)N PI-45475 [1,0,0,0,0,0|3,0,0]=4 22 B12R2.24 C1=CC=C2C(=C1)C=C(C=N2)Br PI-16426 [1,0,0,0,0,0|2,0,0]=3 23 B12R2.24 C1=CC=C2C(=C1)C=C(C=N2)O PI-35162 [1,0,0,0,0,0|1,0,0]=2 24 B12R2.24 C1=CC=C2C(=C1)C=CC(=N2)Br PI-29304 [1,0,0,0,0,0|2,0,0]=3 25 B12R2.24 C1=CC=C2C(=C1)C=CC(=N2)N PI-11108 [1,0,0,0,0,0|2,0,0]=3 26 B12R2.24 C1=CC=C2C(=C1)C=CC(=S)N2 PI-29414 [1,0,0,0,0,0|1,1,0]=3 27 B12R2.24 C1=CC=C2C(=C1)N=CC(=N2)Cl PI-49348 [1,0,0,0,0,0|3,0,0]=4 28 B12R2.24 C1=CC=C2C(=C1)NC(=O)C=N2 PI-49857 [1,0,0,0,0,0|2,0,0]=3 29 B12R2.24 C1=CC=C2C=C(C=CC2=C1)Cl PI-24669 [1,0,0,0,0,0|2,0,0]=3 30 B12R2.24 C1=CC=C2C=[N+](C=CC2=C1)[O-] PI-17902 [1,0,0,0,0,0|2,0,1]=4 31 B12R2.24 C1C(=O)NC2=CC=CC=C2N1 PI-50558 [1,0,0,0,0,0|2,0,1]=4 32 B12R2.24 CC1=CC2=CC=CC=C2N=C1 PI-16429 [1,0,0,0,0,0|2,0,0]=3 33 B12R2.24 CC1=CC=C2N=CC=CC2=N1 PI-40595 [1,0,0,0,0,0|3,0,0]=4 34 B12R2.24 Cc1ccc2c(n1)cccc2 PI-11867 [1,0,0,0,0,0|2,0,0]=3 35 B12R2.24 Clc1ccc2ccccc2n1 PI-16418 [1,0,0,0,0,0|2,0,0]=3 36 B12R2.24 FC1=CC=C2C=CC=CC2=C1 PI-37208 [1,0,0,0,0,0|2,0,0]=3 37 B12R2.24 Ic1ccc2c(c1)cccc2 PI-18754 [1,0,0,0,0,0|2,0,0]=3 38 B12R2.24 NC1=NC=C2C=CC=CC2=N1 PI-46795 [1,0,0,0,0,0|3,0,0]=4 39 B12R2.24 Nc1ccc2c(c1)cccc2 PI-25969 [1,0,0,0,0,0|2,0,0]=3 40 B12R2.24 Nc1ccc2c(c1)cccn2 PI-29716 [1,0,0,0,0,0|3,0,0]=4 41 B12R2.24 Nc1cnc2ccccc2c1 PI-29717 [1,0,0,0,0,0|2,0,0]=3 42 B12R2.24 Nc1ncc2ccccc2c1 PI-14103 [1,0,0,0,0,0|3,0,0]=4 43 B12R2.24 O=C1CCc2c(C1)cccc2 PI-18642 [1,0,0,0,0,0|1,0,2]=4 44 B12R2.24 O=C1CCc2c(N1)cccc2 PI-29698 [1,0,0,0,0,0|1,0,2]=4 45 B12R2.24 O=C1CSc2c(N1)cccc2 PI-14812 [1,0,0,0,0,0|2,0,1]=4 46 B12R2.24 O=C1OCc2ccccc2C1 PI-10151 [1,0,0,0,0,0|2,0,1]=4 47 B12R2.24 Oc1ccc2c(c1)cccn2 PI-11465 [1,0,0,0,0,0|2,0,0]=3 48 B12R2.24 Oc1ccc2c(c1)nccc2 PI-12046 [1,0,0,0,0,0|2,0,0]=3 49 B12R2.24 Oc1ccc2c(n1)cccc2 PI-17352 [1,0,0,0,0,0|1,0,1]=3 50 B12R2.24 Oc1ccc2cnccc2c1 PI-34184 [1,0,0,0,0,0|2,0,0]=3 51 B12R2.24 SC1=CC=C2C=CC=CC2=C1 PI-25970 [1,0,0,0,0,0|1,1,0]=3 52 B14R2.1128 C1=CC=C2C(=C1)C=C(C(=N2)Cl)C=O PI-24594 [0,1,0,0,0,0|2,0,1]=4 53 B14R2.1128 C1=CC=C2C(=C1)C=C(C(=O)O2)C#N PI-15401 [0,1,0,0,0,0|1,0,0]=2 54 B14R2.1128 COc1nc2ccccc2nc1Cl PI-18472 [0,1,0,0,0,0|3,0,0]=4 55 B14R2.8188 C1=CC=C2C(=C1)C(=C(C(=O)N2)Cl)O PI-32633 [0,1,0,0,0,0|2,0,0]=3 56 B14R2.8239 O=c1ccc2c(o1)cc(c(c2)O)O PI-11466 [0,1,0,0,0,0|2,0,1]=4 57 B14R2.28472 CC1=C2C=C(C(=CC2=CC=C1)C)C PI-18357 [0,1,0,0,0,0|3,0,0]=4 58 B12R1.43 C1=CC=C(C=C1)C=C(C(=O)O)F PI-25464 [0,0,1,0,0,0|1,0,0]=2 59 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)O PI-10517 [0,0,1,0,0,0|0,0,2]=3 60 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)O PI-46947 [0,0,1,0,0,0|0,0,2]=3 61 B12R1.43 C=C(C(=O)O)Cc1ccccc1 PI-12179 [0,0,1,0,0,0|1,0,1]=3 62 B12R1.43 CC(=CC1=CC=CC=C1)C(=O)Cl PI-24345 [0,0,1,0,0,0|2,0,0]=3 63 B12R1.43 CC(=CC1=CC=CC=C1)C(=O)O PI-25085 [0,0,1,0,0,0|1,0,0]=2 64 B12R1.43 CC(C(OC1=CC=CC=C1)=O)=C PI-40378 [0,0,1,0,0,0|1,0,0]=2 65 B12R1.43 CC(Oc1ccccc1)C(=O)O PI-32598 [0,0,1,0,0,0|2,0,1]=4 66 B12R1.43 CN(C(=O)NC1=CC=CC=C1)O PI-20818 [0,0,1,0,0,0|2,0,1]=4 67 B12R1.43 N[C@@H](C(=O)O)Cc1ccccc1 PI-31261 [0,0,1,0,0,0|1,0,2]=4 68 B12R1.43 O=C(C(=O)O)Cc1ccccc1 PI-12929 [0,0,1,0,0,0|0,0,2]=3 69 B12R1.43 O[C@@H](C(=O)O)Cc1ccccc1 PI-28788 [0,0,1,0,0,0|0,0,2]=3 70 B12R2.18 Brc1c(Br)sc2c1cccc2 PI-40411 [0,0,0,0,1,0|2,1,0]=4 71 B12R2.18 C1C(C(=O)C2=CC=CC=C21)Br PI-30227 [0,0,0,0,1,0|1,0,2]=4 72 B12R2.18 Cc1[nH]c2ccccc2c1C PI-11086 [0,0,0,0,1,0|3,0,0]=4 73 B12R2.18 Cn1c(C)cc2c1cccc2 PI-11083 [0,0,0,0,1,0|3,0,0]=4 74 B12R2.18 O=C1C(=O)Nc2ccccc12 PI-31744 [0,0,0,0,1,0|1,0,1]=3 75 B12R2.18 O=C1OC2=CC=CC=C2C1C PI-37207 [0,0,0,0,1,0|1,0,1]=3 76 B12R2.100 Oc1cc2[nH]ccc2cc1O PI-41466 [0,0,0,0,1,0|2,0,1]=4 77 B11R1.40 C1=CC=C(C=C1)C=C(C=O)Br PI-12957 [1,0,1,0,0,0|1,0,0]=3 78 B11R1.40 C=CC(OC1=CC=CC=C1)=O PI-41188 [1,0,1,0,0,0|0,0,0]=2 79 B11R1.91 C1=CC=C(C=C1)C=CC(=O)[O-] PI-12955 [1,0,1,0,0,0|0,0,1]=3 80 B11R1.91 C1=CC=C(C=C1)NCC(=O)O PI-14870 [1,0,1,0,0,0|1,0,1]=4 81 B11R1.91 C1=CC=C(C=C1)OCC(=O)O PI-32615 [1,0,1,0,0,0|1,0,1]=4 82 B11R1.91 NC(=O)\C=C\c1ccccc1 PI-30792 [1,0,1,0,0,0|1,0,0]=3 83 B11R1.91 OB(\C=C\c1ccccc1)O PI-25014 [1,0,1,0,0,0|1,0,1]=4 84 B11R1.91 OC(=O)C#Cc1ccccc1 PI-28707 [1,0,1,0,0,0|0,0,2]=4 85 B11R1.91 OC(=O)\C=C\c1ccccn1 PI-28790 [1,0,1,0,0,0|1,0,0]=3 86 B11R1.91 OC(=O)\C=C\c1cccnc1 PI-28055 [1,0,1,0,0,0|1,0,0]=3 87 B11R1.91 OC(=O)\C=C\c1ccncc1 PI-31341 [1,0,1,0,0,0|1,0,0]=3 88 B11R1.91 [O-][N+](=O)\C=C\c1ccccc1 PI-36903 [1,0,1,0,0,0|1,0,1]=4 89 B11R1.41 O\N=C\c1ccccc1OC PI-27438 [1,0,1,0,0,0|1,0,1]=4 90 B11R1.17 C1=CC=C(C(=C1)\C=C\C=O)Br PI-46499 [1,0,1,0,0,0|1,0,0]=3 91 B11R1.17 C1=CC=C(C(=C1)\C=C\C=O)F PI-46537 [1,0,1,0,0,0|1,0,0]=3 92 B11R1.86 C1=CC=C(C(=C1)CC(=O)O)Br PI-14498 [1,0,1,0,0,0|1,0,1]=4 93 B11R1.86 C1=CC=C(C(=C1)CC(=O)O)O PI-10304 [1,0,1,0,0,0|0,0,1]=3 94 B11R1.86 CC(=O)NC1=CC=CC=C1O PI-11773 [1,0,1,0,0,0|2,0,0]=4 95 B11R1.86 CC(=O)OC1=CC=CC=C1Cl PI-10924 [1,0,1,0,0,0|1,0,1]=4 96 B11R1.86 OC(=O)Cc1ccccc1C PI-30825 [1,0,1,0,0,0|1,0,1]=4 97 B11R1.86 OC(=O)Cc1ccccc1Cl PI-11828 [1,0,1,0,0,0|1,0,1]=4 98 B11R1.86 OC(=O)Cc1ccccc1F PI-16981 [1,0,1,0,0,0|1,0,1]=4 99 B11R1.86 OC(=O)Cc1ccccc1I PI-12208 [1,0,1,0,0,0|1,0,1]=4 100 B11R2.20 C12=CC=CN=C1C=CC=C2 PI-47013 [2,0,0,0,0,0|1,0,0]=3 101 B11R2.20 C1=CC2=C(C=CN=C2)N=C1 PI-13294 [2,0,0,0,0,0|2,0,0]=4 102 B11R2.20 C1=CC2=C(N=C1)N=CC=C2 PI-18404 [2,0,0,0,0,0|2,0,0]=4 103 B11R2.20 C1=CC=C2C(=C1)C=CC=N2 PI-29663 [2,0,0,0,0,0|1,0,0]=3 104 B11R2.20 C1=Cc2c(CC1)cccc2 PI-25582 [2,0,0,0,0,0|1,0,1]=4 105 B11R2.20 c1cnc2c(c1)nccc2 PI-18405 [2,0,0,0,0,0|2,0,0]=4 106 B13R1.133 C1=CC(=CC=C1N)NC(=O)C(=O)O PI-30042 [0,1,1,0,0,0|1,0,1]=4 107 B13R1.133 CC(=CC1=CC=C(C=C1)F)C(=O)O PI-36345 [0,1,1,0,0,0|1,0,0]=3 108 B13R1.133 Oc1ccc(cc1)C[C@H](O)C(=O)O PI-36348 [0,1,1,0,0,0|0,0,2]=4 109 B13R1.135 COC(=O)C(=C)CC1=CC=CC=C1 PI-33772 [0,1,1,0,0,0|1,0,1]=4 110 B13R1.135 COC(=O)C(CC1=CC=CC=C1)O PI-15702 [0,1,1,0,0,0|0,0,2]=4 111 B13R1.152 C1=CC=C(C=C1)C(C(C(=O)O)O)N PI-33678 [0,1,1,0,0,0|0,0,2]=4 112 B13R1.418 C1=CC(=CN=C1)C=C(C#N)C(=O)O PI-20314 [0,1,1,0,0,0|2,0,0]=4 113 B13R2.32 Brc1ccc2c(c1O)cccc2 PI-39182 [1,1,0,0,0,0|2,0,0]=4 114 B13R2.32 C1=CC(=O)C(=C2C1=CNC=C2)Cl PI-44811 [1,1,0,0,0,0|2,0,0]=4 115 B13R2.32 C1=CC2=C(C=CC(=C2Cl)O)N=C1 PI-44806 [1,1,0,0,0,0|2,0,0]=4 116 B13R2.32 C1=CC=C2C(=C1)C(=C(C=N2)O)Cl PI-44804 [1,1,0,0,0,0|1,0,0]=3 117 B13R2.32 C1=CC=C2C(=C1)C=CC(=C2N)O PI-18432 [1,1,0,0,0,0|1,0,0]=3 118 B13R2.32 C1=CC=C2C(=C1)C=CC(=C2N)O PI-25084 [1,1,0,0,0,0|1,0,0]=3 119 B13R2.32 C1=CC=C2C(=C1)C=CC(=C2O)F PI-18694 [1,1,0,0,0,0|2,0,0]=4 120 B13R2.32 C1=CC=C2C(=C1)C=CC(=C2O)N PI-18543 [1,1,0,0,0,0|2,0,0]=4 121 B13R2.32 C1=CC=C2C(=C1)C=CC(=C2O)O PI-25690 [1,1,0,0,0,0|1,0,0]=3 122 B13R2.32 C1=CC=C2C(=C1)C=CC(=O)C2=O PI-25638 [1,1,0,0,0,0|1,0,0]=3 123 B13R2.32 C1=CNC2=C(C(=O)C=CC2=C1)Cl PI-44809 [1,1,0,0,0,0|2,0,0]=4 124 B13R2.32 CC1=C(C2=CC=CC=C2C=C1)Br PI-11689 [1,1,0,0,0,0|2,0,0]=4 125 B13R2.32 CC1=C(C2=CC=CC=C2C=C1)O PI-18875 [1,1,0,0,0,0|2,0,0]=4 126 B13R2.32 CC1=[N+](C2=CC=CC=C2C=C1)[O-] PI-42564 [1,1,0,0,0,0|2,0,0]=4 127 B13R2.32 Cc1ccc2ccccc2c1C PI-25689 [1,1,0,0,0,0|2,0,0]=4 128 B13R2.32 Cc1ccc2ccccc2c1N PI-18358 [1,1,0,0,0,0|2,0,0]=4 129 B13R2.32 OC1=C(Br)C=CC2=C1C=CC=C2 PI-39181 [1,1,0,0,0,0|2,0,0]=4 130 B13R2.32 Oc1ccc2c(c1Br)cccc2 PI-25688 [1,1,0,0,0,0|1,0,0]=3 131 B13R2.57 BrCc1ccc2ccccc2c1 PI-11811 [1,1,0,0,0,0|2,0,0]=4 132 B13R2.57 BrCc1ccc2ccccc2n1 PI-36507 [1,1,0,0,0,0|2,0,0]=4 133 B13R2.57 C1=C(C=CC2=NC=CC=C12)CO PI-31801 [1,1,0,0,0,0|2,0,0]=4 134 B13R2.57 C1=CC=C2C(=C1)C=C(C=N2)C=O PI-29125 [1,1,0,0,0,0|1,0,1]=4 135 B13R2.57 C1=CC=C2C(=C1)C=CC(=N2)CO PI-29257 [1,1,0,0,0,0|1,0,1]=4 136 B13R2.57 C1=CC=C2C=C(C=CC2=C1)C#N PI-18756 [1,1,0,0,0,0|2,0,0]=4 137 B13R2.57 C1=CC=C2C=C(C=CC2=C1)NN PI-33898 [1,1,0,0,0,0|2,0,0]=4 138 B13R2.57 C=CC1=CC2=CC=CC=C2C=C1 PI-25858 [1,1,0,0,0,0|2,0,0]=4 139 B13R2.57 CCC1=CC2=CC=CC=C2C=C1 PI-25977 [1,1,0,0,0,0|2,0,0]=4 140 B13R2.57 CCC1=CC2=CC=CC=C2N=C1 PI-33334 [1,1,0,0,0,0|2,0,0]=4 141 B13R2.57 COC1=CC2=C(C=C1)C=NC=C2 PI-34185 [1,1,0,0,0,0|2,0,0]=4 142 B13R2.57 COc1ccc2ncccc2c1 PI-31218 [1,1,0,0,0,0|2,0,0]=4 143 B13R2.57 CSC1=CC2=CC=CC=C2C=C1 PI-18873 [1,1,0,0,0,0|1,1,0]=4 144 B13R2.57 ClCc1ccc2c(c1)cccc2 PI-18399 [1,1,0,0,0,0|2,0,0]=4 145 B13R2.57 N#Cc1cnc2c(c1)cccc2 PI-11109 [1,1,0,0,0,0|2,0,0]=4 146 B13R2.57 NNc1ccc2ccccc2n1 PI-20725 [1,1,0,0,0,0|2,0,0]=4 147 B13R2.57 O=Cc1ccc2c(c1)cccc2 PI-11868 [1,1,0,0,0,0|1,0,0]=3 148 B13R2.57 O=Cc1ccc2c(n1)cccc2 PI-11880 [1,1,0,0,0,0|1,0,0]=3 149 B13R2.57 O=Cc1ccc2ncccc2c1 PI-32941 [1,1,0,0,0,0|2,0,0]=4 150 B13R2.57 OCc1ccc2ccccc2c1 PI-11869 [1,1,0,0,0,0|1,0,0]=3 151 B13R2.57 [C-]#[N+]C1=CC=C2C=CC=CC2=C1 PI-36483 [1,1,0,0,0,0|2,0,0]=4 152 B13R2.155 BrC1=CC2=CC(=CC=C2C=C1)Br PI-40219 [1,1,0,0,0,0|2,0,0]=4 153 B13R2.155 C1=CC(=CC2=C1C=CC(=C2)Br)O PI-39114 [1,1,0,0,0,0|1,0,0]=3 154 B13R2.155 C1=CC(=CC2=C1C=CC(=C2)O)O PI-32100 [1,1,0,0,0,0|1,0,0]=3 155 B13R2.155 C1=CC(=CC2=C1C=CC(=N2)Cl)Br PI-48167 [1,1,0,0,0,0|2,0,0]=4 156 B13R2.155 C1=CC(=CC2=C1C=CC(=O)O2)O PI-10445 [1,1,0,0,0,0|0,0,0]=2 157 B13R2.155 C1=CC2=NC=C(C=C2C=C1Br)O PI-45733 [1,1,0,0,0,0|1,0,0]=3 158 B13R2.155 CC1=CC2=C(C=C1)C=CC(=N2)C PI-29979 [1,1,0,0,0,0|2,0,0]=4 159 B13R2.155 CC1=NC2=CC(F)=CC=C2C=C1 PI-28060 [1,1,0,0,0,0|2,0,0]=4 160 B13R2.155 Cc1ccc2c(c1)cc(cc2)C PI-23889 [1,1,0,0,0,0|2,0,0]=4 161 B13R2.155 Oc1ccc2ccc(O)nc2c1 PI-13540 [1,1,0,0,0,0|1,0,1]=4 162 B13R2.155 SC1=CC=C2C=CC(S)=CC2=C1 PI-18854 [1,1,0,0,0,0|1,1,0]=4 163 B13R2.162 C1=C2C(=NC(=C1)C)C(=CC=C2)O PI-33671 [1,1,0,0,0,0|2,0,0]=4 164 B13R2.162 C1=CC2=C(C(=C1)O)N=C(C=C2)N PI-24571 [1,1,0,0,0,0|2,0,0]=4 165 B13R2.162 C1=CC2=C(C(=C1)O)NC(=O)C=C2 PI-28179 [1,1,0,0,0,0|1,0,0]=3 166 B13R2.162 C1=CC2=C(C=C(C=C2)O)C(=C1)Br PI-45478 [1,1,0,0,0,0|1,0,0]=3 167 B13R2.162 C1=CC2=C(C=C(C=C2)O)C(=C1)O PI-11684 [1,1,0,0,0,0|1,0,0]=3 168 B13R2.162 C1=CC2=CC=CC(=C2N=C1C)N PI-29287 [1,1,0,0,0,0|2,0,0]=4 169 B13R2.162 CC1=C2C(=CC=C1)C=CC(=N2)C PI-11772 [1,1,0,0,0,0|2,0,0]=4 170 B13R2.162 CC1=C2C=C(C=CC2=CC=C1)O PI-49019 [1,1,0,0,0,0|1,0,0]=3 171 B13R2.162 CC1=CC2=C(C=CC=C2C=C1)C PI-18703 [1,1,0,0,0,0|2,0,0]=4 172 B13R2.162 CC1=NC2=C(C=CC=C2Cl)C=C1 PI-16458 [1,1,0,0,0,0|2,0,0]=4 173 B13R2.162 Cc1ccc2cccc(Br)c2n1 PI-36505 [1,1,0,0,0,0|2,0,0]=4 174 B13R2.162 OC1=CC=C2C=CC=C(N)C2=C1 PI-25075 [1,1,0,0,0,0|1,0,0]=3 175 B13R2.328 C1=CC=C2C(=C1)C(=CC(=N2)Cl)Cl PI-29861 [1,1,0,0,0,0|2,0,0]=4 176 B13R2.328 C1=CC=C2C(=C1)C(=CC(=O)N2)[O-] PI-29605 [1,1,0,0,0,0|1,0,0]=3 177 B13R2.328 C1=CC=C2C(=C1)C(=O)C=C(N2)N PI-29594 [1,1,0,0,0,0|2,0,0]=4 178 B13R2.328 C1C2=CC=CC=C2C(=O)NC1=O PI-40295 [1,1,0,0,0,0|2,0,0]=4 179 B13R2.328 CC1=CC(=NC2=CC=CC=C12)C PI-11755 [1,1,0,0,0,0|2,0,0]=4 180 B13R2.328 CC1=CC(=NC2=CC=CC=C12)Cl PI-10849 [1,1,0,0,0,0|2,0,0]=4 181 B13R2.328 CC1=CC2=CC=CC=C2[N+](=C1)[O-] PI-29281 [1,1,0,0,0,0|2,0,0]=4 182 B13R2.328 Cc1cc(N)c2ccccc2n1 PI-17561 [1,1,0,0,0,0|2,0,0]=4 183 B13R2.328 Cc1cc(O)c2c(n1)cccc2 PI-29750 [1,1,0,0,0,0|2,0,0]=4 184 B13R2.328 Cc1cc2ccccc2c(c1)C PI-25697 [1,1,0,0,0,0|2,0,0]=4 185 B13R2.328 O=C1OC(=O)c2c(C1)cccc2 PI-16185 [1,1,0,0,0,0|2,0,0]=4 186 B13R2.328 O=c1cc(O)c2ccccc2o1 PI-31737 [1,1,0,0,0,0|0,0,0]=2 187 B13R2.328 Oc1cc(C)c2c(n1)cccc2 PI-10848 [1,1,0,0,0,0|1,0,1]=4 188 B13R2.328 Oc1cc(O)c2c(n1)cccc2 PI-16408 [1,1,0,0,0,0|1,0,1]=4 189 B13R2.328 Oc1cc2ccccc2c(c1)O PI-25115 [1,1,0,0,0,0|1,0,0]=3 190 B13R2.3683 BrC1=CC2=CC=C(Br)C=C2C=C1 PI-37059 [1,1,0,0,0,0|2,0,0]=4 191 B13R2.3683 C1=CC2=C(C=CC(=C2)Cl)C=C1O PI-36575 [1,1,0,0,0,0|1,0,0]=3 192 B13R2.3683 C1=CC2=C(C=CC(=N2)Cl)C=C1Br PI-25270 [1,1,0,0,0,0|2,0,0]=4 193 B13R2.3683 C1=CC2=C(C=CC(=O)N2)C=C1Br PI-35473 [1,1,0,0,0,0|1,0,0]=3 194 B13R2.3683 CC1=CC2=C(C=C1)N=C(C=C2)Br PI-35456 [1,1,0,0,0,0|2,0,0]=4 195 B13R2.3683 CC1=NC2=C(C=C1)C=C(C=C2)Cl PI-29974 [1,1,0,0,0,0|2,0,0]=4 196 B13R2.3683 CC1=NC2=C(C=C1)C=C(C=C2)N PI-30830 [1,1,0,0,0,0|2,0,0]=4 197 B13R2.3683 CC1=NC2=C(C=C1)C=C(C=C2)O PI-29761 [1,1,0,0,0,0|2,0,0]=4 198 B13R2.3683 Cc1ccc2c(c1)ccc(=O)o2 PI-36976 [1,1,0,0,0,0|0,0,0]=2 199 B13R2.3683 Cc1ccc2cc(Br)ccc2n1 PI-14483 [1,1,0,0,0,0|2,0,0]=4 200 B13R2.3683 Cc1ccc2nc(C)ccc2c1 PI-11770 [1,1,0,0,0,0|2,0,0]=4 201 B13R2.3683 Clc1ccc2c(c1)ccc(c2)Cl PI-16536 [1,1,0,0,0,0|2,0,0]=4 202 B13R2.3683 Fc1ccc2nc(C)ccc2c1 PI-28059 [1,1,0,0,0,0|2,0,0]=4 203 B13R2.3683 Oc1ccc2c(c1)ccc(=O)o2 PI-10446 [1,1,0,0,0,0|0,0,0]=2 204 B13R2.3683 Oc1ccc2c(c1)ccc(n2)Cl PI-39000 [1,1,0,0,0,0|2,0,0]=4 205 B13R2.3683 Oc1ccc2c(c1)ccc(n2)O PI-38999 [1,1,0,0,0,0|1,0,1]=4 206 B13R2.3683 Oc1ccc2cc(Br)ccc2c1 PI-12042 [1,1,0,0,0,0|1,0,0]=3 207 B13R2.3683 Oc1ccc2cc(O)ccc2c1 PI-10866 [1,1,0,0,0,0|1,0,0]=3 208 B13R2.5179 C1=CC2=C(C=CC(=C2)O)C(=C1)O PI-32101 [1,1,0,0,0,0|1,0,0]=3 209 B13R2.5179 C1=CC2=CC(=CN=C2C(=C1)F)I PI-48867 [1,1,0,0,0,0|2,0,0]=4 210 B13R2.5179 C1=CC2=CC(=CN=C2C(=C1)N)Br PI-48534 [1,1,0,0,0,0|2,0,0]=4 211 B13R2.5179 CC1=CC2=CC=CC(=C2C=C1)C PI-25698 [1,1,0,0,0,0|2,0,0]=4 212 B13R2.5179 CC1=CC=C2C(N)=CC=CC2=N1 PI-37296 [1,1,0,0,0,0|2,0,0]=4 213 B13R2.5179 CC1=NC2=C(C=C1)C(=CC=C2)Cl PI-33672 [1,1,0,0,0,0|2,0,0]=4 214 B13R2.5179 Nc1ccc2c(O)cccc2c1 PI-18377 [1,1,0,0,0,0|2,0,0]=4 215 B13R2.5179 Oc1ccc2c(c1)cccc2N PI-18951 [1,1,0,0,0,0|1,0,0]=3 216 B13R2.45 CC1=C(SC2=CC=CC=C12)C=O PI-29352 [0,1,0,0,1,0|1,1,0]=4 217 B13R2.135 CC1=C(C2=CC=CC=C2N1)C=O PI-10994 [0,1,0,0,1,0|2,0,0]=4 218 B13R2.3028 C1=CC2=C(C=C1Br)C(=O)C(=O)N2 PI-20345 [0,1,0,0,1,0|1,0,1]=4 219 B13R2.3028 C1=CC2=C(C=C1Cl)C(=O)C(=O)N2 PI-11529 [0,1,0,0,1,0|1,0,1]=4 220 B13R2.3028 Cc1ccc2c(c1)C(=O)C(=O)N2 PI-11530 [0,1,0,0,1,0|1,0,1]=4 221 B13R2.3028 Fc1ccc2c(c1)C(=O)C(=O)N2 PI-22671 [0,1,0,0,1,0|1,0,1]=4 222 B13R2.3028 Ic1ccc2c(c1)C(=O)C(=O)N2 PI-18328 [0,1,0,0,1,0|1,0,1]=4 223 B13R2.3085 CN1C(=O)c2c(C1=O)cccc2 PI-24486 [0,1,0,0,1,0|2,0,0]=4 224 B13R2.3085 NN1C(=O)c2c(C1=O)cccc2 PI-30246 [0,1,0,0,1,0|2,0,0]=4 225 B13R2.3085 O=C1N(Br)C(C2=C1C=CC=C2)=O PI-30370 [0,1,0,0,1,0|2,0,0]=4 226 B13R2.3085 O=C1c2ccccc2N(C1=O)C PI-30280 [0,1,0,0,1,0|1,0,1]=4 227 B13R2.4825 C1=CC=C(Br)C2=C1C(=O)C(=O)N2 PI-35969 [0,1,0,0,1,0|1,0,1]=4 228 B13R2.4825 C1=CC=C(C2=C1C(C(=O)N2)=O)Cl PI-10411 [0,1,0,0,1,0|1,0,1]=4 229 B13R2.4825 O=C1Nc2c(F)cccc2C1=O PI-28370 [0,1,0,0,1,0|1,0,1]=4 230 B13R2.4825 O=C1Nc2c(I)cccc2C1=O PI-35973 [0,1,0,0,1,0|1,0,1]=4 231 B13R2.4856 C1=CC2=C(C(=C1)Br)C(=O)C(=O)N2 PI-35975 [0,1,0,0,1,0|1,0,1]=4 232 B13R2.4856 FC1=C2C(=CC=C1)NC(C2=O)=O PI-40288 [0,1,0,0,1,0|1,0,1]=4 233 B13R2.4856 O=C1Nc2cccc(I)c2C1=O PI-35976 [0,1,0,0,1,0|1,0,1]=4 234 B13R2.5190 C1=CC2=C(C=C1Br)NC(=O)C2=O PI-44938 [0,1,0,0,1,0|1,0,1]=4 235 B13R2.5190 C1=CC2=C(C=C1F)NC(=O)C2=O PI-40287 [0,1,0,0,1,0|1,0,1]=4 236 B13R2.5190 Clc1ccc2c(c1)NC(=O)C2=O PI-10574 [0,1,0,0,1,0|1,0,1]=4 237 B13R2.5190 Ic1ccc2c(c1)NC(=O)C2=O PI-35977 [0,1,0,0,1,0|1,0,1]=4 238 B15R2.117 O=Cc1cc2ccccc2cc1C=O PI-25807 [0,2,0,0,0,0|1,0,1]=4 239 B15R2.274 C1=CC=C2C(=C1)C(=O)C(=C(O2)N)C=O PI-15371 [0,2,0,0,0,0|1,0,1]=4 240 B15R2.888 O\N=C\c1cc2ccccc2nc1Cl PI-20237 [0,2,0,0,0,0|2,0,0]=4 241 B15R2.984 B(C1=CC2=CC=CC=C2N=C1Cl)(O)O PI-24081 [0,2,0,0,0,0|2,0,0]=4 242 B15R2.984 C1=CC=C2C(=C1)C=C(C(=N2)Cl)C(=O)O PI-24596 [0,2,0,0,0,0|2,0,0]=4 243 B15R2.984 CC(=O)C1=CC2=CC=CC=C2OC1=O PI-29553 [0,2,0,0,0,0|0,0,1]=3 244 B15R2.984 Nc1cc2ccccc2cc1C(O)=O PI-31239 [0,2,0,0,0,0|2,0,0]=4 245 B15R2.1824 C1=CC2=C(C=C1Br)C=C(C(=O)O2)C#N PI-15395 [0,2,0,0,0,0|1,0,0]=3 246 B15R2.1824 CC1=CC2=C(C=C1)OC(=O)C(=C2)C#N PI-15404 [0,2,0,0,0,0|1,0,0]=3 247 B15R2.63893 Oc1ccc2c(c1)oc(=O)c(c2C)Cl PI-19770 [0,2,0,0,0,0|1,0,0]=3 248 B15R2.62227 Oc1cc2cc(O)c(cc2cc1Br)Br PI-40582 [0,2,0,0,0,0|2,0,0]=4 249 B13R2.435 B(C1=CC2=CC=CC=C2O1)(O)O PI-14157 [0,0,1,1,0,0|1,0,1]=4 250 B13R2.435 C1=C2C(=CC=C1)[NH]C(=N2)C(=O)O PI-35441 [0,0,1,1,0,0|2,0,0]=4 251 B13R2.435 C1=CC=C2C(=C1)C=C(N2)C(=O)O PI-22728 [0,0,1,1,0,0|1,0,0]=3 252 B13R2.435 C1=CC=C2C(=C1)C=C(O2)C(=O)Cl PI-14800 [0,0,1,1,0,0|1,0,0]=3 253 B13R2.435 C1=CC=C2C(=C1)C=C(O2)C(=O)O PI-30651 [0,0,1,1,0,0|0,0,0]=2 254 B13R2.435 C1=CC=C2C(=C1)C=C(S2)C(=O)N PI-26819 [0,0,1,1,0,0|1,1,0]=4 255 B13R2.435 C1=CC=C2C(=C1)C=C(S2)C(=O)O PI-14824 [0,0,1,1,0,0|0,1,0]=3 256 B13R2.435 C1=CC=C2C(=C1)N=C(O2)C(=O)[O-] PI-48150 [0,0,1,1,0,0|1,0,1]=4 257 B13R2.435 C1C(OC2=CC=CC=C21)C(=O)O PI-19265 [0,0,1,1,0,0|0,0,2]=4 258 B13R2.435 CC(=O)C1=CC2=CC=CC=C2S1 PI-18361 [0,0,1,1,0,0|1,1,0]=4 259 B13R2.435 CC(=O)c1cc2c(o1)cccc2 PI-29182 [0,0,1,1,0,0|1,0,0]=3 260 B13R2.435 O=C(C=1NC2=C(C1)C=CC=C2)C PI-46721 [0,0,1,1,0,0|2,0,0]=4 261 B13R2.435 O=C(Cl)C1=CC2=CC=CC=C2S1 PI-26615 [0,0,1,1,0,0|1,1,0]=4 262 B13R2.1613 O=Cc1cccc2c1cccc2 PI-32008 [0,0,1,1,0,0|2,0,0]=4 263 B11R1.36 C1=CC=C(C=C1)C(C(=O)O)Br PI-12709 [0,0,1,0,1,0|1,0,1]=4 264 B11R1.36 C1=CC=C(C=C1)C(C(=O)O)N PI-18442 [0,0,1,0,1,0|1,0,1]=4 265 B11R1.36 C1=CC=C(C=C1)C(C(=O)O)O PI-33913 [0,0,1,0,1,0|0,0,1]=3 266 B11R1.36 C=C(C1=CC=CC=C1)C(=O)O PI-11241 [0,0,1,0,1,0|1,0,0]=3 267 B11R1.36 CC(C(=O)O)c1ccccc1 PI-11879 [0,0,1,0,1,0|1,0,1]=4 268 B11R1.36 CC(C1=CC=CC=C1)C(=O)O PI-10358 [0,0,1,0,1,0|1,0,1]=4 269 B11R1.36 C[C@@H](c1ccccc1)C(=O)O PI-10357 [0,0,1,0,1,0|1,0,1]=4 270 B11R1.36 FC(C(=O)O)c1ccccc1 PI-30175 [0,0,1,0,1,0|1,0,1]=4 271 B11R1.36 O=C(C(=O)C)c1ccccc1 PI-32566 [0,0,1,0,1,0|0,0,2]=4 272 B11R1.36 O=C(C(=O)O)c1ccccc1 PI-30769 [0,0,1,0,1,0|0,0,1]=3 273 B11R1.36 O[C@@H](C(=O)O)c1ccccc1 PI-10352 [0,0,1,0,1,0|0,0,1]=3 274 B11R1.36 O[C@@H](c1ccccc1)C(=O)O PI-10351 [0,0,1,0,1,0|0,0,1]=3 275 B11R1.222 ONC(=O)c1ccccc1O PI-31365 [0,0,1,0,1,0|2,0,0]=4 276 B11R2.1 C1=CC=C2C(=C1)C(=CN2)Br PI-34828 [1,0,0,0,1,0|2,0,0]=4 277 B11R2.1 C1=CC=C2C(=C1)C(=CO2)Br PI-17445 [1,0,0,0,1,0|1,0,0]=3 278 B11R2.1 C1=CC=C2C(=C1)C(=CS2)Br PI-14249 [1,0,0,0,1,0|1,1,0]=4 279 B11R2.1 C1=CC=C2C(=C1)C(=CS2)O PI-14308 [1,0,0,0,1,0|0,1,0]=3 280 B11R2.1 C1=CC=C2C(=C1)C(=NO2)N PI-14154 [1,0,0,0,1,0|2,0,0]=4 281 B11R2.1 C1=CC=C2C(=C1)C(=O)NS2 PI-11536 [1,0,0,0,1,0|2,0,0]=4 282 B11R2.1 C1=CC=C2C(=C1)C=CS2=O PI-14312 [1,0,0,0,1,0|1,0,0]=3 283 B11R2.1 C1C(=O)C2=CC=CC=C2O1 PI-27871 [1,0,0,0,1,0|0,0,2]=4 284 B11R2.1 C1C(=O)C2=CC=CC=C2O1 PI-33947 [1,0,0,0,1,0|0,0,2]=4 285 B11R2.1 C1CC(=O)C2=CC=CC=C21 PI-12356 [1,0,0,0,1,0|0,0,2]=4 286 B11R2.1 CC1=CSC2=CC=CC=C12 PI-26140 [1,0,0,0,1,0|1,1,0]=4 287 B11R2.1 Cc1c[nH]c2c1cccc2 PI-10761 [1,0,0,0,1,0|2,0,0]=4 288 B11R2.1 ClC1=NOC2=C1C=CC=C2 PI-15670 [1,0,0,0,1,0|2,0,0]=4 289 B11R2.1 Cn1ccc2ccccc12 PI-11080 [1,0,0,0,1,0|2,0,0]=4 290 B11R2.1 O=C1C2=CC=CC=C2SC1 PI-42644 [1,0,0,0,1,0|1,0,1]=4 291 B11R2.1 O=C1OCc2c1cccc2 PI-33738 [1,0,0,0,1,0|1,0,1]=4 292 B11R2.1 O=C1SSC2=CC=CC=C12 PI-41753 [1,0,0,0,1,0|2,0,0]=4 293 B11R2.10 C1=CC2=C(NC(=O)O2)N=C1 PI-13499 [1,0,0,0,1,0|2,0,0]=4 294 B11R2.10 C1=CC=C2C(=C1)C=C(O2)Br PI-45424 [1,0,0,0,1,0|1,0,0]=3 295 B11R2.10 C1=CC=C2C(=C1)C=C(S2)Br PI-40410 [1,0,0,0,1,0|1,1,0]=4 296 B11R2.10 C1=CC=C2C(=C1)NC(=S)O2 PI-32430 [1,0,0,0,1,0|1,1,0]=4 297 B11R2.10 C1C(=O)CC2=CC=CC=C21 PI-11611 [1,0,0,0,1,0|1,0,1]=4 298 B11R2.10 C1C2=CC=CC=C2C=C1Br PI-24035 [1,0,0,0,1,0|1,0,1]=4 299 B11R2.10 CC1=CC2=CC=CC=C2C1 PI-30321 [1,0,0,0,1,0|1,0,1]=4 300 B11R2.10 CC1=CC2=CC=CC=C2N1 PI-31662 [1,0,0,0,1,0|2,0,0]=4 301 B11R2.10 CC1=CC2=CC=CC=C2S1 PI-29081 [1,0,0,0,1,0|1,1,0]=4 302 B11R2.10 CC1=NC2=CC=CC=C2O1 PI-11866 [1,0,0,0,1,0|2,0,0]=4 303 B11R2.10 Clc1nc2ccccc2o1 PI-33937 [1,0,0,0,1,0|2,0,0]=4 304 B11R2.10 Ic1cc2c(s1)cccc2 PI-38228 [1,0,0,0,1,0|1,1,0]=4 305 B11R2.10 Nc1nc2ccccc2o1 PI-17283 [1,0,0,0,1,0|2,0,0]=4 306 B11R2.10 O=C1Cc2c(N1)cccc2 PI-11084 [1,0,0,0,1,0|1,0,1]=4 307 B11R2.10 O=C1Cc2ccccc2O1 PI-18682 [1,0,0,0,1,0|0,0,1]=3 308 B11R2.10 O=c1oc2ccccc2[nH]1 PI-11480 [1,0,0,0,1,0|1,0,0]=3 309 B11R2.10 O=c1sc2ccccc2[nH]1 PI-12052 [1,0,0,0,1,0|1,1,0]=4 310 B11R2.10 Oc1nc2ccccc2[nH]1 PI-16421 [1,0,0,0,1,0|2,0,0]=4 311 B11R2.36 OC1=CC2=C(NC=C2)N=C1 PI-42397 [1,0,0,0,1,0|2,0,0]=4 312 B11R2.36 Oc1ccc2[nH]ccc2c1 PI-10314 [1,0,0,0,1,0|2,0,0]=4 313 B11R2.36 Oc1ccc2cc[nH]c2c1 PI-16028 [1,0,0,0,1,0|2,0,0]=4 314 B13R1.348 C1=CC=C(C=C1)OC(=O)CC(=O)O PI-18496 [0,0,1,0,0,1|1,0,0]=3 315 B13R1.348 CC(=CC1=CC=CC=C1)CC(=O)N PI-17442 [0,0,1,0,0,1|2,0,0]=4 316 B13R1.351 C1=CC=C(C=C1)CCC(=O)C(=O)O PI-32065 [0,0,1,0,0,1|0,0,2]=4 317 B13R1.351 C1=CC=C(C=C1)CCC(C(=O)O)O PI-20839 [0,0,1,0,0,1|0,0,2]=4 318 B13R1.351 C1=CC=C(C=C1)CCC(C(=O)O)O PI-26069 [0,0,1,0,0,1|0,0,2]=4 319 B13R1.351 CC(C(=O)OCC1=CC=CC=C1)O PI-42713 [0,0,1,0,0,1|0,0,2]=4 320 B13R1.351 CC(C(OCC1=CC=CC=C1)=O)=C PI-40376 [0,0,1,0,0,1|1,0,0]=3