0 B14R2.8239 CC1=CC2=CC(=CC=C2N=C1Cl)Br BBO000197 [0,0,0,0,0,0|2,1,1]=4 1 B14R2.8239 CC1=CC2=CC(=CC=C2N=C1Cl)Cl BBO000095 [0,0,0,0,0,0|2,0,1]=3 2 B14R2.8239 CC1=CC2=CC(=CC=C2N=C1Cl)F BBO000132 [0,0,0,0,0,0|2,1,1]=4 3 B14R2.8239 CC1=CC2=CC(=CC=C2N=C1N)Br BBO000746 [0,0,0,0,0,0|2,1,1]=4 4 B14R2.8239 CC1=CC2=CC(=CC=C2N=C1N)Cl BBO000064 [0,0,0,0,0,0|2,0,1]=3 5 B14R2.8239 CC1=CC2=CC(=CC=C2N=C1N)F BBO000065 [0,0,0,0,0,0|2,1,1]=4 6 B14R2.8239 CC1=CC=C2N=C(C(=CC2=C1)C)Cl BBO000107 [0,0,0,0,0,0|3,0,1]=4 7 B14R2.8239 CC1=CC=C2N=C(C(=CC2=C1)C)N BBO000543 [0,0,0,0,0,0|3,0,1]=4 8 B14R2.8239 CC1=CC=C2NC(=O)C(=O)NC2=C1 CDS019918 [0,0,0,0,0,0|2,0,1]=3 9 B14R2.8239 CC1=CC=C2NC(=O)C(OC2=C1)C OTV000465 [0,0,0,0,0,0|3,0,1]=4 10 B14R2.8239 ClC1=CC2=C(C=C1)N=C(C(=N2)Cl)Cl PH016249 [0,0,0,0,0,0|3,0,1]=4 11 B14R2.8239 O=C1C=CC2=C(O1)C=C(C(=C2)Cl)O IDF00014 [0,0,0,0,0,0|4,0,0]=4 12 B14R2.8239 O=C1NC2=C(C=C(C=C2)Cl)NC1=O PH003527 [0,0,0,0,0,0|1,0,1]=2 13 B13R2.155 CC1=CN=C2C=CC(=CC2=C1)Br BBO000749 [1,0,0,0,0,0|1,1,1]=4 14 B13R2.155 CC1=CN=C2C=CC(=CC2=C1)Br CDS010158 [1,0,0,0,0,0|1,1,1]=4 15 B13R2.155 ClC1=NC2=CC(=CC=C2C=C1)Br BBO000071 [1,0,0,0,0,0|3,0,0]=4 16 B13R2.155 NC1=CC2=CC(=CC=C2N=C1)Br BBO000553 [1,0,0,0,0,0|1,1,1]=4 17 B13R2.155 OC1=CC2=CC(=CC=C2N=C1)Br BBO000554 [1,0,0,0,0,0|0,1,1]=3 18 B13R2.369 CC1=C(C=C2C=CC=CC2=C1)C S295175 [1,0,0,0,0,0|3,0,0]=4 19 B13R2.369 CC1=CC2=C(C=CC=C2)OC1=O PH003698 [1,0,0,0,0,0|2,0,0]=3 20 B13R2.369 CC1CC2=CC=CC=C2NC1=O PH002978 [1,0,0,0,0,0|1,0,2]=4 21 B13R2.369 CC1NC2=C(C=CC=C2)NC1=O R227021 [1,0,0,0,0,0|2,0,1]=4 22 B13R2.369 CC1OC2=C(C=CC=C2)NC1=O JRD0784 [1,0,0,0,0,0|2,0,1]=4 23 B13R2.369 CC1SC2=CC=CC=C2NC1=O JRD0961 [1,0,0,0,0,0|2,0,1]=4 24 B13R2.369 N=C1NC2=CC=CC=C2OC1=O T319554 [1,0,0,0,0,0|2,0,1]=4 25 B13R2.369 O=C1OC2=C(C=CC=C2)N=C1Cl PH009408 [1,0,0,0,0,0|3,0,0]=4 26 B13R2.369 O=C1SC2=C(C=CC=C2)C=C1Cl S849499 [1,0,0,0,0,0|2,0,0]=3 27 B13R2.369 S=C1NC2=C(C=CC=C2)NC1=S PH008919 [1,0,0,0,0,0|1,2,0]=4 28 B13R2.3683 CC1=CC2=C(C=C1)C=C(C=C2)F PH010449 [1,0,0,0,0,0|2,1,0]=4 29 B13R2.3683 CC1=CC2=C(C=C1)NC(=CO2)O PH001606 [1,0,0,0,0,0|2,0,1]=4 30 B13R2.3683 CC1=CC=C2C=C(C=CC2=C1)I PH005825 [1,0,0,0,0,0|2,1,0]=4 31 B13R2.3683 CC1=NC2=C(C=C1)C=C(C=C2)N R396583 [1,0,0,0,0,0|2,0,1]=4 32 B13R2.3683 ClC1=CC=C2C=C(C=CC2=C1)Cl R415464 [1,0,0,0,0,0|2,0,0]=3 33 B13R2.3683 NC1=CC2=CC=C(C=C2C=C1)O PH007390 [1,0,0,0,0,0|2,0,1]=4 34 B13R2.3683 NC1=CC=C2OC(=O)C=CC2=C1 CDS000898 [1,0,0,0,0,0|2,0,0]=3 35 B13R2.3683 NC1=CC=C2OC(=O)C=CC2=C1 CDS019990 [1,0,0,0,0,0|2,0,0]=3 36 B13R2.3683 NC1=NC2=C(C=C1)C=C(C=C2)Br BBO000551 [1,0,0,0,0,0|1,1,1]=4 37 B13R2.3683 O=C1C=CC2=C(O1)C=CC(=C2)Cl PH007228 [1,0,0,0,0,0|1,0,0]=2 38 B13R2.3683 O=C1C=CC2=CC(=CC=C2N1)Br CDS006965 [1,0,0,0,0,0|0,1,0]=2 39 B13R2.3683 O=C1C=CC2=CC(=CC=C2N1)O CDS004847 [1,0,0,0,0,0|1,0,0]=2 40 B13R2.3683 O=C1CCC2=CC(=CC=C2S1)Cl IDF00017 [1,0,0,0,0,0|1,0,2]=4 41 B13R2.3683 O=C1COC2=CC(=CC=C2N1)O OTV000448 [1,0,0,0,0,0|2,0,1]=4 42 B13R2.3683 O=C1CSC2=CC(=CC=C2N1)F JRD0648 [1,0,0,0,0,0|1,1,1]=4 43 B13R2.3683 O=C1NC2=CC=C(C=C2CO1)Br PHB00124 [1,0,0,0,0,0|1,1,1]=4 44 B13R2.3683 OC1=NC2=CC=C(C=C2C=C1)Br BBO000085 [1,0,0,0,0,0|0,1,2]=4 45 B15R2.1007 CC1=NC2=C(C=C(C=C2)Cl)C(=C1Cl)O R438839 [0,1,0,0,0,0|2,0,1]=4 46 B15R2.1754 O=CC1=CC2=CC=C(C=C2N=C1Cl)Cl OTV000018 [0,1,0,0,0,0|3,0,0]=4 47 B15R2.1754 O=CC1=CC2=CC=C(C=C2N=C1O)Cl BBO000253 [0,1,0,0,0,0|2,0,0]=3 48 B15R2.1824 CC1=CC=C2N=C(C(=CC2=C1)CO)Cl BBO000261 [0,1,0,0,0,0|2,0,1]=4 49 B15R2.1824 N#CC1=CC2=CC(=CC=C2N=C1Cl)Cl BBO000126 [0,1,0,0,0,0|2,0,1]=4 50 B15R2.1824 O=CC1=CC2=CC(=CC=C2N=C1Cl)Cl BBO000098 [0,1,0,0,0,0|1,0,2]=4 51 B15R2.1824 O=CC1=CC2=CC(=CC=C2N=C1O)Cl BBO000252 [0,1,0,0,0,0|0,0,3]=4 52 B15R2.1824 OCC1=CC2=CC(=CC=C2N=C1Cl)Br BBO000269 [0,1,0,0,0,0|1,1,1]=4 53 B15R2.1824 OCC1=CC2=CC(=CC=C2N=C1Cl)Cl BBO000254 [0,1,0,0,0,0|1,0,1]=3 54 B13R1.133 C/C(=C\C1=CC=C(C=C1)Cl)/C(=O)O S808687 [0,0,1,0,0,0|3,0,0]=4 55 B13R1.133 NC1=CC=C(C=C1)NC(=O)C(=O)O PH010859 [0,0,1,0,0,0|2,0,0]=3 56 B13R1.133 O=C(NC1=CC=C(C=C1)Cl)C(Cl)Cl S282855 [0,0,1,0,0,0|2,0,1]=4 57 B13R1.133 O=C(O)C(=O)NC1=NC=C(C=C1)Cl PHB00182 [0,0,1,0,0,0|2,0,0]=3 58 B13R1.148 C/C(=C/C1=CC=CC(=C1)N)/C(=O)O PH008849 [0,0,1,0,0,0|3,0,0]=4 59 B13R1.148 C/C(=C\C1=CC(=CC=C1)Br)/C(=O)O L129372 [0,0,1,0,0,0|2,1,0]=4 60 B13R1.148 C/C(=C\C1=CC(=CC=C1)Cl)/C(=O)O R151122 [0,0,1,0,0,0|2,0,0]=3 61 B13R1.148 CC1=CC(=CC=C1)/C=C(\C)/C(=O)O R151041 [0,0,1,0,0,0|3,0,0]=4 62 B13R1.148 O=C(O)/C(=C/C1=CC(=CC=C1)O)/S PH000774 [0,0,1,0,0,0|2,1,0]=4 63 B13R1.148 O=C(O)/C(=C/C1=CC=CC(=C1)Cl)/S S762601 [0,0,1,0,0,0|1,1,0]=3 64 B13R1.2679 CC1=C(C=CC(=C1)Cl)NC(=O)CCl S378097 [0,0,1,0,0,0|1,0,2]=4 65 B13R1.2679 CCC(=O)NC1=C(C=C(C=C1)Cl)C S772763 [0,0,1,0,0,0|1,0,2]=4 66 B13R1.2679 CNC(=O)NC1=CC=C(C=C1C)Cl S638129 [0,0,1,0,0,0|2,0,1]=4 67 B13R1.2679 CNC(=O)NC1=CC=C(C=C1Cl)Cl S613517 [0,0,1,0,0,0|3,0,0]=4 68 B13R1.2679 COC(=O)NC1=C(C=C(C=C1)Cl)C S625272 [0,0,1,0,0,0|2,0,1]=4 69 B13R1.2679 COC(=O)NC1=C(C=C(C=C1)Cl)Cl S612839 [0,0,1,0,0,0|3,0,0]=4 70 B13R1.2679 O=C(CCl)NC1=C(C=C(C=C1)Cl)Cl S385301 [0,0,1,0,0,0|2,0,1]=4 71 B13R1.2679 O=C(NO)NC1=CC=C(C=C1Cl)Cl S647268 [0,0,1,0,0,0|2,0,0]=3 72 B13R2.3028 N1C(=C(C2=C1C=CC(=C2)N)C)C S428590 [0,0,0,0,1,0|3,0,0]=4 73 B13R2.3028 NC1C(=O)NC2=CC=C(C=C12)F CBR02325 [0,0,0,0,1,0|1,1,1]=4 74 B13R2.3028 O=C1CC2=C(N1O)C=C(C=C2)Cl PH008424 [0,0,0,0,1,0|2,0,0]=3 75 B13R2.3028 O=C1NC2=C(C1O)C=C(C=C2)Br PH011113 [0,0,0,0,1,0|0,1,1]=3 76 B13R2.5190 CC1=CC=C2C(=O)C(=O)NC2=C1 CDS020596 [0,0,0,0,1,0|2,0,1]=4 77 B13R2.5190 O=C1NC2=C(C1=O)C=CC(=C2)Br CDS000133 [0,0,0,0,1,0|1,1,1]=4 78 B13R2.5190 O=C1NC2=C(C1=O)C=CC(=C2)I T281182 [0,0,0,0,1,0|1,1,1]=4 79 B13R2.5190 O=C1NC2=CC(=CC=C2C1=O)Cl CDS000344 [0,0,0,0,1,0|1,0,1]=3 80 B13R2.5190 O=C1NC2=CC(=CC=C2C1=O)F PH010436 [0,0,0,0,1,0|1,1,1]=4 81 B12R1.43 O=C(O)/C(=C/C1=CC=CC=C1)/Br S808768 [1,0,1,0,0,0|2,0,0]=4 82 B12R1.43 O=C(O)/C(=C/C1=CC=CC=C1)/Cl PH009328 [1,0,1,0,0,0|2,0,0]=4 83 B12R1.43 O=C(O)/C(=C\C1=CC=CC=C1)/Cl PH004529 [1,0,1,0,0,0|2,0,0]=4 84 B12R1.49 CCC(=O)NC1=CC=C(C=C1)Cl S790958 [1,0,1,0,0,0|0,0,2]=4 85 B12R1.49 CNC(=O)NC1=CC=C(C=C1)Cl S279838 [1,0,1,0,0,0|1,0,1]=4 86 B12R1.49 CNC(=O)NC1=CC=C(C=C1)Cl S591734 [1,0,1,0,0,0|1,0,1]=4 87 B12R1.49 N#CC(=O)NC1=CC=C(C=C1)Cl S898090 [1,0,1,0,0,0|1,0,1]=4 88 B12R1.49 O=C(CBr)NC1=CC=C(C=C1)Cl PH010742 [1,0,1,0,0,0|1,0,1]=4 89 B12R1.49 O=C(CCl)NC1=CC=C(C=C1)Cl S188883 [1,0,1,0,0,0|1,0,1]=4 90 B12R1.49 O=C(CCl)NC1=CC=C(C=C1)Cl S407488 [1,0,1,0,0,0|1,0,1]=4 91 B12R1.49 O=C(NO)NC1=CC=C(C=C1)Br S649791 [1,0,1,0,0,0|1,1,0]=4 92 B12R1.49 O=C(NO)NC1=CC=C(C=C1)Cl S595675 [1,0,1,0,0,0|1,0,0]=3 93 B12R1.233 CC(=O)NC1=C(C=C(C=C1)Cl)Br PH006836 [1,0,1,0,0,0|1,0,1]=4 94 B12R1.233 CC(=O)NC1=C(C=C(C=C1)Cl)C S744840 [1,0,1,0,0,0|0,0,2]=4 95 B12R1.233 CC(=O)NC1=C(C=C(C=C1)Cl)I PH005832 [1,0,1,0,0,0|1,0,1]=4 96 B12R1.233 CC(=O)NC1=CC=C(C=C1Cl)Cl R591629 [1,0,1,0,0,0|1,0,1]=4 97 B12R1.233 CC1=CC(=CC=C1NC(=O)N)Cl S601519 [1,0,1,0,0,0|1,0,1]=4 98 B12R1.233 NC(=O)NC1=CC=C(C=C1Cl)Cl S764116 [1,0,1,0,0,0|2,0,0]=4 99 B12R1.371 O=C(NO)NC1=CC=CC=C1Cl S647209 [1,0,1,0,0,0|2,0,0]=4 100 B12R2.24 ClC1=CC2=C(C=CC=C2)C=N1 PH006843 [2,0,0,0,0,0|2,0,0]=4 101 B12R2.24 ClC1=CC2=C(C=CN=C2)C=C1 S850225 [2,0,0,0,0,0|2,0,0]=4 102 B12R2.24 ClC1=CC=C2C=CC=NC2=C1 CDS014905 [2,0,0,0,0,0|2,0,0]=4 103 B12R2.24 NC1=CC2=C(C=CC=C2)C=C1 S810606 [2,0,0,0,0,0|2,0,0]=4 104 B12R2.24 O=C1CNC2=CC=CC=C2N1 T324280 [2,0,0,0,0,0|1,0,1]=4 105 B12R2.24 OC1=CC2=CC=CC=C2N=C1 CDS009409 [2,0,0,0,0,0|0,0,1]=3 106 B12R2.24 OC1=CC=C2C=CC=NC2=C1 CDS008204 [2,0,0,0,0,0|2,0,0]=4 107 B12R2.24 OC1=CN=C2C=CC=NC2=C1 ADE000860 [2,0,0,0,0,0|1,0,1]=4 108 B14R1.134 C(=O)N(C)C(=O)NC1=CC=C(C=C1)Cl S856096 [0,1,1,0,0,0|2,0,0]=4 109 B14R2.4513 CC1=COC2=C(C1=O)C=C(C=C2)Cl JRD1304 [1,1,0,0,0,0|2,0,0]=4 110 B14R2.4513 O=C1C(=COC2=CC=C(C=C12)Cl)Br IDF00068 [1,1,0,0,0,0|2,0,0]=4 111 B14R2.1128 O=CC1=CC2=CC=CC=C2C=C1O UPL0014 [1,1,0,0,0,0|1,0,0]=3 112 B14R2.1128 OCC1=CC2=CC=CC=C2N=C1Cl BBO000266 [1,1,0,0,0,0|1,0,1]=4 113 B14R2.8188 CC1=NC2=C(C=CC=C2)N(C1=O)C PH009988 [1,1,0,0,0,0|2,0,0]=4 114 B14R2.8188 CN1C(=O)C(=O)NC2=CC=CC=C12 CBR00312 [1,1,0,0,0,0|1,0,1]=4 115 B14R2.8188 CN1C(=O)NC2=CC=CC=C2C1=O TMT00237 [1,1,0,0,0,0|2,0,0]=4 116 B14R2.8188 O=C1OC2=C(C=CC=C2)C(=C1Br)O PH011265 [1,1,0,0,0,0|2,0,0]=4 117 B14R2.2332 O=CC1=CC2=CC=C(C=C2C=C1)O CDS018120 [1,1,0,0,0,0|2,0,0]=4 118 B14R2.8235 CC1=CC(=C2C=C(C=CC2=N1)Cl)Br CDS023550 [1,1,0,0,0,0|1,0,1]=4 119 B14R2.8235 CC1=CC(=NC2=CC=C(C=C12)Cl)Br BBO000657 [1,1,0,0,0,0|1,0,1]=4 120 B14R2.8235 CC1=CC(=O)C2=C(O1)C=CC(=C2)Cl JRD1495 [1,1,0,0,0,0|2,0,0]=4 121 B14R2.8235 CC1=CC2=C(C=C1)OC(=O)C=C2C S907189 [1,1,0,0,0,0|2,0,0]=4 122 B14R2.8235 CC1=NC2=C(C=C(C=C2)Cl)C(=C1)O BBO000708 [1,1,0,0,0,0|1,0,1]=4 123 B14R2.8235 CC1=NC2=CC=C(C=C2C(=C1)Cl)Cl BBO000070 [1,1,0,0,0,0|1,0,1]=4 124 B14R2.8235 CC1=NC2=CC=C(C=C2C(=C1)N)Cl CBR01370 [1,1,0,0,0,0|1,0,1]=4 125 B14R2.8235 O=C1C=C(C2=CC(=CC=C2O1)Br)O IDF00048 [1,1,0,0,0,0|1,1,0]=4 126 B14R2.8235 O=C1NC2=CC=C(C=C2C(=O)O1)F CDS019993 [1,1,0,0,0,0|1,1,0]=4 127 B14R2.645 CC1=CC2=C(C=C1Br)NC(=O)C2=O R396656 [0,1,0,0,1,0|1,0,1]=4 128 B14R2.645 O=C1NC2=C(C1=O)C=C(C(=C2)Cl)F PH000435 [0,1,0,0,1,0|0,1,1]=4 129 B14R2.1060 CC1=C(NC2=CC=C(C=C12)F)C=O CDS001923 [0,1,0,0,1,0|1,1,0]=4 130 B14R2.3274 COC1=CC2=C(C=C1)NC(=O)C2=O L259179 [0,1,0,0,1,0|1,0,1]=4 131 B14R2.4506 N1C(=O)C(=O)C2=C1C=CC(=C2Cl)Cl S53881 [0,1,0,0,1,0|0,0,1]=3 132 B14R2.8716 CN1C(=O)C(=O)C2=CC(=CC=C12)Br TMT00036 [0,1,0,0,1,0|0,1,1]=4 133 B14R2.9184 CC1=C2NC(=O)C(=O)C2=CC(=C1)Br TMT00014 [0,1,0,0,1,0|0,1,1]=4 134 B14R2.9184 CC1=CC(=C2NC(=O)C(=O)C2=C1)Br OTV000673 [0,1,0,0,1,0|1,0,1]=4 135 B14R2.27750 O=C1NC2=C(C1=O)C(=CC(=C2)Cl)Cl PH011218 [0,1,0,0,1,0|1,0,1]=4 136 B16R2.8614 C(=O)C1=C(C2=C(C=CC(=C2)Cl)OC1=O)O L481521 [0,2,0,0,0,0|1,0,1]=4 137 B16R2.8614 CC1=C(C(=O)OC2=CC=C(C=C12)Cl)C#N IDF00035 [0,2,0,0,0,0|2,0,0]=4 138 B16R2.192946 CC1=CC2=C(C=C1C)NC(=O)C(=C2)CO T323454 [0,2,0,0,0,0|1,0,0]=3 139 B16R2.23521 CC(=O)C1=CC2=CC(=CC=C2OC1=O)Cl T317179 [0,2,0,0,0,0|1,0,1]=4 140 B16R2.23521 CC1=NC2=CC=C(C=C2C=C1C(=O)O)Cl BBO000759 [0,2,0,0,0,0|1,0,1]=4 141 B16R2.23521 NC(=O)C1=CC2=CC(=CC=C2OC1=O)Cl T319619 [0,2,0,0,0,0|1,0,1]=4 142 B16R2.23521 NC(=S)C1=CC2=C(C=CC(=C2)Cl)OC1=O R499145 [0,2,0,0,0,0|1,1,0]=4 143 B14R2.7969 O=C(O)C1=CC2=CC=CC(=C2N1)Cl CDS002296 [0,0,1,1,0,0|2,0,0]=4 144 B12R1.225 CC(=O)C(=O)C1=CC(=CC=C1)Cl MNO000201 [0,0,1,0,1,0|1,0,1]=4 145 B12R1.1703 O=C(NO)C1=C(C=C(C=C1)Cl)Cl PH010543 [0,0,1,0,1,0|2,0,0]=4 146 B12R2.132 CC1=CNC2=C1C=C(C=C2)Cl PHB00308 [1,0,0,0,1,0|1,0,0]=3 147 B12R2.132 ClC1=CC=C2NC=C(C2=N1)I ADE001376 [1,0,0,0,1,0|2,0,0]=4 148 B12R2.132 ClC1=CN=C2NC=C(C2=C1)I ADE000899 [1,0,0,0,1,0|2,0,0]=4 149 B12R2.132 OC1=NNC2=C1C=C(C=C2)Br CDS022568 [1,0,0,0,1,0|1,1,0]=4 150 B12R2.606 CC1=CC2=CC=C(C=C2N1)Cl CDS022887 [1,0,0,0,1,0|2,0,0]=4 151 B12R2.606 N1C(=NC2=C1C=CC(=C2)Cl)C S438812 [1,0,0,0,1,0|2,0,0]=4 152 B12R2.606 NC1=NC2=C(N1)C=CC(=C2)Cl PH016109 [1,0,0,0,1,0|2,0,0]=4 153 B12R2.606 O=C1NC2=C(O1)C=C(C=C2)Cl R645915 [1,0,0,0,1,0|1,0,1]=4 154 B12R2.606 OC1=NC2=C(N1)C=C(C=C2)Cl S802360 [1,0,0,0,1,0|1,0,1]=4 155 B12R2.606 OC1=NC2=C(N1)C=CC(=C2)Cl S802042 [1,0,0,0,1,0|1,0,0]=3 156 B12R2.606 S=C1NC2=C(S1)C=C(C=C2)Cl R786403 [1,0,0,0,1,0|1,1,0]=4 157 B12R2.606 SC1=NC2=CC(=CC=C2N1)Cl TMT00049 [1,0,0,0,1,0|1,1,0]=4 158 B12R2.18 CN1C(=O)NC2=CC=CC=C12 PH010060 [1,0,0,0,1,0|2,0,0]=4 159 B12R2.18 NC1C(=O)NC2=CC=CC=C12 CBR00797 [1,0,0,0,1,0|1,0,1]=4 160 B12R2.18 O=C1CC2=C(N1O)C=CC=C2 PH003463 [1,0,0,0,1,0|2,0,0]=4 161 B12R2.18 O=C1NC2=C(C1O)C=CC=C2 PH010628 [1,0,0,0,1,0|0,0,1]=3 162 B14R2.741 O=C1C=CC2=CC=CC=C2C=C1O T276758 [1,0,0,0,0,1|1,0,0]=3