0 B12R1.107 CC(=O)CC(=O)C1=CC=CC=C1 1902541 [0,0,0,0,0,0|2,0,1]=3 1 B12R1.107 CC(=O)\C=C(/[OH2+])C1=CC=CC=C1 7015160012 [0,0,0,0,0,0|2,0,1]=3 2 B12R1.107 CC(C)CC(O)C1=CC=CC=C1 1367206 [0,0,0,0,0,0|3,0,1]=4 3 B12R1.107 CC(CC(=O)O)C1=CC=CC=C1 1042017 [0,0,0,0,0,0|2,0,0]=2 4 B12R1.107 CC(NC(N)=O)C1=CC=CC=C1 1779974 [0,0,0,0,0,0|2,0,0]=2 5 B12R1.107 CN(C)CC(O)C1=CC=CC=C1 1274831 [0,0,0,0,0,0|4,0,0]=4 6 B12R1.107 C\C(=C/C(=O)O)C1=CC=CC=C1 1041772 [0,0,0,0,0,0|2,0,1]=3 7 B12R1.107 NC(CC(=O)O)C1=CC=CC=C1 5110070076 [0,0,0,0,0,0|3,0,0]=3 8 B11R1.16 CC(CCN)C1=CC=CC=C1 1042418 [1,0,0,0,0,0|2,0,1]=4 9 B11R1.91 C=C(C)COC1=CC=CC=C1 5914055 [1,0,0,0,0,0|3,0,0]=4 10 B11R1.91 CC(=O)CCC1=CC=CC=C1 1043589 [1,0,0,0,0,0|1,0,0]=2 11 B11R1.91 CC(=O)NCC1=CC=CC=N1 3851354 [1,0,0,0,0,0|2,0,0]=3 12 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 2129779 [1,0,0,0,0,0|1,0,1]=3 13 B11R1.91 CC(C)NCC1=CC=CC=C1 1366807 [1,0,0,0,0,0|2,0,1]=4 14 B11R1.91 N=C(N)SCC1=CC=CC=C1 4434567 [1,0,0,0,0,0|2,1,0]=4 15 B11R1.91 NC(=O)COC1=CC=CC=C1 1375246 [1,0,0,0,0,0|3,0,0]=4 16 B11R1.91 NC(=O)CSC1=CC=CC=C1 1375325 [1,0,0,0,0,0|3,0,0]=4 17 B11R1.91 NC(=O)NCC1=CC=CC=C1 1779235 [1,0,0,0,0,0|2,0,0]=3 18 B11R1.91 NC(=O)OCC1=CC=CC=C1 2829213 [1,0,0,0,0,0|1,0,0]=2 19 B11R1.91 NC(=O)\C=C\C1=CC=CC=C1 5009290 [1,0,0,0,0,0|2,0,1]=4 20 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 1051731 [1,0,0,0,0,0|2,0,0]=3 21 B11R1.91 O=C(Cl)\C=C\C1=CC=CC=C1 4787343 [1,0,0,0,0,0|2,0,1]=4 22 B11R1.91 O=C(O)CCC1=CC=CC=C1 7020400414 [1,0,0,0,0,0|2,0,0]=3 23 B11R1.91 O=C(O)CCC1=CC=CC=N1 1499995 [1,0,0,0,0,0|3,0,0]=4 24 B11R1.91 O=C(O)CNC1=CC=CC=C1 1142601 [1,0,0,0,0,0|3,0,0]=4 25 B11R1.91 O=C(O)COC1=CC=CC=C1 7113231893 [1,0,0,0,0,0|3,0,0]=4 26 B11R1.91 O=C(O)CSC1=CC=CC=C1 7110950354 [1,0,0,0,0,0|3,0,0]=4 27 B11R1.91 O=C(O)\C=C\C1=CC=CC=C1 7020400360 [1,0,0,0,0,0|2,0,1]=4 28 B13R1.11 CC(NC(=O)CCl)C1=CC=CC=C1 1890408 [0,1,0,0,0,0|1,0,0]=2 29 B13R1.11 CC(NC(=O)CO)C1=CC=CC=C1 1015682 [0,1,0,0,0,0|1,0,0]=2 30 B13R1.11 COC(=O)CC(=O)C1=CC=CC=C1 1781365 [0,1,0,0,0,0|2,0,1]=4 31 B13R1.132 CC(=O)CC(=O)C1=CC=C(Cl)C=C1 1905823 [0,1,0,0,0,0|2,0,1]=4 32 B13R1.132 CC(CC(=O)O)C1=CC=C(Cl)C=C1 1042026 [0,1,0,0,0,0|2,0,0]=3 33 B13R1.132 CC(CC(=O)O)C1=CC=C(F)C=C1 1042025 [0,1,0,0,0,0|2,0,0]=3 34 B13R1.132 C\C(=C/C(=O)O)C1=CC=C(Br)C=C1 1041782 [0,1,0,0,0,0|2,0,1]=4 35 B13R1.132 C\C(=C/C(=O)O)C1=CC=C(Cl)C=C1 1041781 [0,1,0,0,0,0|2,0,1]=4 36 B13R1.132 C\C(=C/C(=O)O)C1=CC=C(F)C=C1 1041780 [0,1,0,0,0,0|2,0,1]=4 37 B13R1.132 NC(CC(=O)O)C1=CC=C(Cl)C=C1 7115241533 [0,1,0,0,0,0|3,0,0]=4 38 B13R1.132 NC(CC(=O)O)C1=CC=C(F)C=C1 7115241535 [0,1,0,0,0,0|3,0,0]=4 39 B13R1.147 CC(CC(=O)O)C1=CC(Cl)=CC=C1 1785956 [0,1,0,0,0,0|2,0,0]=3 40 B13R1.147 C\C(=C/C(=O)O)C1=CC(Cl)=CC=C1 1785528 [0,1,0,0,0,0|2,0,1]=4 41 B13R1.147 NC(CC(=O)O)C1=CC(O)=CC=C1 7020400795 [0,1,0,0,0,0|3,0,0]=4 42 B13R1.152 NC(C(=O)O)C(O)C1=CC=CC=C1 5160584 [0,1,0,0,0,0|3,0,0]=4 43 B13R1.201 NC(CC(=O)O)C1=C(Cl)C=CC=C1 7216070020 [0,1,0,0,0,0|3,0,0]=4 44 B13R1.347 CC(=O)CS(=O)(=O)C1=CC=CC=C1 7119720065 [0,1,0,0,0,0|3,0,0]=4 45 B13R1.347 CC(C)(CC(=O)O)C1=CC=CC=C1 7118560690 [0,1,0,0,0,0|2,0,0]=3 46 B13R1.713 CC\C(=C/C(=O)O)C1=CC=CC=C1 1041792 [0,1,0,0,0,0|2,0,1]=4 47 B13R1.713 N#CC(CC(=O)O)C1=CC=CC=C1 1974074 [0,1,0,0,0,0|2,0,1]=4 48 B13R1.713 NCC(CC(=O)O)C1=CC=CC=C1 12488920 [0,1,0,0,0,0|2,0,0]=3 49 B13R1.713 O=C(O)CC(NO)C1=CC=CC=C1 7120000033 [0,1,0,0,0,0|3,0,0]=4 50 B13R2.10 O=C1CCN(C2=CC=CC=C2)N1 971809 [0,0,0,1,0,0|2,0,0]=3 51 B13R2.328 O=C1NC2=C(C=CC=C2)C(=O)O1 2832707 [0,0,0,1,0,0|2,0,1]=4 52 B13R2.423 O=C(O)C1CC1C2=CC=CC=C2 1367091 [0,0,0,1,0,0|2,0,0]=3 53 B11R1.36 CC(=O)C(O)C1=CC=CC=C1 3355149 [0,0,0,0,1,0|1,0,0]=2 54 B11R1.36 CC(C(=O)O)C1=CC=CC=C1 1188626 [0,0,0,0,1,0|1,0,0]=2 55 B11R1.36 NC(C(=O)O)C1=CC=CC=C1 2829226 [0,0,0,0,1,0|2,0,0]=3 56 B11R1.36 N[C@H](C(=O)O)C1=CC=CC=C1 3585975 [0,0,0,0,1,0|2,0,0]=3 57 B11R1.36 O=C(Cl)C(Cl)C1=CC=CC=C1 2932604 [0,0,0,0,1,0|2,0,0]=3 58 B11R1.36 O=C(O)C(Cl)C1=CC=CC=C1 1780492 [0,0,0,0,1,0|2,0,0]=3 59 B11R1.36 O=C(O)C(O)C1=CC=CC=C1 1779303 [0,0,0,0,1,0|2,0,0]=3 60 B13R1.348 CC(=O)CC(=O)NC1=CC=CC=C1 2848234 [0,0,0,0,0,1|2,0,1]=4 61 B10R1.15 CC(C#N)C1=CC=CC=C1 1204062 [2,0,0,0,0,0|1,0,1]=4 62 B10R1.15 CC(NO)C1=CC=CC=C1 1204024 [2,0,0,0,0,0|1,0,1]=4 63 B10R1.15 CCC(C)C1=CC=CC=C1 2827022 [2,0,0,0,0,0|0,0,1]=3 64 B10R1.15 CCC(N)C1=CC=CC=C1 1146635 [2,0,0,0,0,0|1,0,1]=4 65 B10R1.15 CN(C=O)C1=CC=CC=C1 2818161 [2,0,0,0,0,0|1,0,0]=3 66 B10R1.15 COC(=O)C1=CC=CC=C1 2132029 [2,0,0,0,0,0|1,0,1]=4 67 B10R1.15 O=CC(=O)C1=CC=CC=C1 2826987 [2,0,0,0,0,0|1,0,1]=4 68 B10R1.17 CCCCC1=CC=CC=C1 2827024 [2,0,0,0,0,0|1,0,1]=4 69 B10R1.17 CCNCC1=CC=CC=C1 1366645 [2,0,0,0,0,0|1,0,1]=4 70 B10R1.17 O=C=NCC1=CC=CC=C1 1055530 [2,0,0,0,0,0|1,0,1]=4 71 B10R1.17 O=CCCC1=CC=CC=C1 1191525 [2,0,0,0,0,0|1,0,0]=3 72 B10R1.17 O=C\C=C\C1=CC=CC=C1 1778825 [2,0,0,0,0,0|1,0,1]=4 73 B12R1.16 CC(N=C=O)C1=CC=C(F)C=C1 1055545 [1,1,0,0,0,0|1,0,1]=4 74 B12R1.16 CCCC(C)C1=CC=C(O)C=C1 3355675 [1,1,0,0,0,0|1,0,1]=4 75 B12R1.39 CC(C)(N=C=O)C1=CC=CC=C1 1779767 [1,1,0,0,0,0|1,0,1]=4 76 B12R1.39 CNCC(C)(C)C1=CC=CC=C1 1779901 [1,1,0,0,0,0|2,0,0]=4 77 B12R1.21 CC(=O)CCC1=CC=C(Br)C=C1 1043599 [1,1,0,0,0,0|1,0,0]=3 78 B12R1.21 CC(=O)COC1=CC=C(Br)C=C1 2125323 [1,1,0,0,0,0|2,0,0]=4 79 B12R1.21 CC(=O)COC1=CC=C(Cl)C=C1 2125330 [1,1,0,0,0,0|2,0,0]=4 80 B12R1.21 CC1=CC=C(CCC(=O)Cl)C=C1 1375493 [1,1,0,0,0,0|2,0,0]=4 81 B12R1.21 CC1=CC=C(CCC(=O)O)C=C1 7018760318 [1,1,0,0,0,0|2,0,0]=4 82 B12R1.21 NC1=CC=C(CCC(=O)O)C=C1 1509953 [1,1,0,0,0,0|2,0,0]=4 83 B12R1.21 O=C(O)CCC1=CC=C(Cl)C=C1 7018930011 [1,1,0,0,0,0|2,0,0]=4 84 B12R1.21 O=C(O)CCC1=CC=C(F)C=C1 7020400396 [1,1,0,0,0,0|2,0,0]=4 85 B12R1.21 O=C(O)CCC1=CC=C(O)C=C1 0110520182 [1,1,0,0,0,0|2,0,0]=4 86 B12R1.27 COC(=O)\C=C\C1=CC=CC=C1 11186114 [1,1,0,0,0,0|1,0,1]=4 87 B12R1.27 NCC(=O)NCC1=NC=CC=C1 11182084 [1,1,0,0,0,0|2,0,0]=4 88 B12R1.27 O=C(CBr)CCC1=CC=CC=C1 4764459 [1,1,0,0,0,0|1,0,0]=3 89 B12R1.27 O=C(CBr)OCC1=CC=CC=C1 3585822 [1,1,0,0,0,0|0,0,0]=2 90 B12R1.27 O=C(CCl)NCC1=CC=CC=C1 0104820635 [1,1,0,0,0,0|1,0,0]=3 91 B12R1.27 O=C(CO)NCC1=CC=CC=C1 1015681 [1,1,0,0,0,0|1,0,0]=3 92 B12R1.27 [NH3+]CC(=O)OCC1=CC=CC=C1 15298737 [1,1,0,0,0,0|0,0,0]=2 93 B12R1.43 CC(=O)C(N)CC1=CC=CC=C1 11185334 [1,1,0,0,0,0|1,0,0]=3 94 B12R1.43 CC(CC1=CC=CC=C1)C(=O)O 1048435 [1,1,0,0,0,0|2,0,0]=4 95 B12R1.43 NC(=O)[C@@H](N)CC1=CC=CC=C1 6849730 [1,1,0,0,0,0|2,0,0]=4 96 B12R1.43 NC(CC1=CC=CC=C1)C(=O)O 1780058 [1,1,0,0,0,0|2,0,0]=4 97 B12R1.125 CC(=O)COC1=C(Br)C=CC=C1 1655092 [1,1,0,0,0,0|2,0,0]=4 98 B12R1.125 CC1=C(CCC(=O)O)C=CC=C1 1512405 [1,1,0,0,0,0|2,0,0]=4 99 B12R1.125 O=C(O)CCC1=CC=CC=C1Br 1512707 [1,1,0,0,0,0|2,0,0]=4 100 B12R1.125 O=C(O)CCC1=CC=CC=C1Cl 7020400402 [1,1,0,0,0,0|2,0,0]=4 101 B12R1.125 O=C(O)CCC1=CC=CC=C1F 7020400397 [1,1,0,0,0,0|2,0,0]=4 102 B12R1.226 CC(=O)CCC1=CC(Cl)=CC=C1 1974704 [1,1,0,0,0,0|1,0,0]=3 103 B12R1.226 CC(=O)COC1=CC=CC(Br)=C1 1655091 [1,1,0,0,0,0|2,0,0]=4 104 B12R1.226 CC(C)OCC1=CC(N)=CC=C1 2269335 [1,1,0,0,0,0|1,0,1]=4 105 B12R1.226 CC(C)OCC1=CC=CC(O)=C1 7801647 [1,1,0,0,0,0|1,0,1]=4 106 B12R1.226 NC1=CC=CC(CCC(=O)O)=C1 2084084 [1,1,0,0,0,0|2,0,0]=4 107 B12R1.226 O=C(O)CCC1=CC=CC(Cl)=C1 7020400394 [1,1,0,0,0,0|2,0,0]=4 108 B12R1.226 O=C(O)CCC1=CC=CC(F)=C1 1310637 [1,1,0,0,0,0|2,0,0]=4 109 B12R1.226 O=C(O)CCC1=CC=CC(O)=C1 7020400392 [1,1,0,0,0,0|2,0,0]=4 110 B12R1.20 CC(=O)C(=O)C1=CC=C(Br)C=C1 1981792 [0,1,0,0,1,0|1,0,1]=4 111 B12R1.20 CC(=O)C(=O)C1=CC=C(Cl)C=C1 1974702 [0,1,0,0,1,0|1,0,1]=4 112 B12R1.20 CC(=O)C(=O)C1=CC=C(F)C=C1 1973666 [0,1,0,0,1,0|1,0,1]=4 113 B12R1.20 CC(=O)N(C)C1=CC=C(O)C=C1 970183 [0,1,0,0,1,0|1,0,0]=3 114 B12R1.20 CC(C(=O)O)C1=CC=C(Br)C=C1 1201974 [0,1,0,0,1,0|1,0,0]=3 115 B12R1.20 CC(C(=O)O)C1=CC=C(N)C=C1 1499794 [0,1,0,0,1,0|1,0,0]=3 116 B12R1.20 CC1=CC=C(C(C)C(=O)O)C=C1 1201967 [0,1,0,0,1,0|1,0,0]=3 117 B12R1.20 O=C(O)C(Cl)C1=CC=C(Cl)C=C1 1787757 [0,1,0,0,1,0|2,0,0]=4 118 B12R1.253 CC(C)(C(=O)O)C1=CC=CC=C1 7118560689 [0,1,0,0,1,0|1,0,0]=3 119 B12R1.253 NC(=O)C(F)(F)C1=CC=CC=C1 1302947 [0,1,0,0,1,0|2,0,0]=4 120 B12R1.478 CN(C)C(CN)C1=CC=CC=C1 7020410094 [0,1,0,0,1,0|2,0,0]=4 121 B12R1.478 CNC(C(=O)O)C1=CN=CC=C1 2278182 [0,1,0,0,1,0|2,0,0]=4 122 B14R1.813 CC(C)(CCC(=O)O)C1=CC=CC=C1 1043390 [0,1,0,0,0,1|2,0,0]=4 123 B14R1.29 CC(NC(=O)CC#N)C1=CC=CC=C1 7020688273 [0,2,0,0,0,0|1,0,0]=3 124 B14R1.85 COC(=O)C(Br)C(Br)C1=CC=CC=C1 11186115 [0,2,0,0,0,0|2,0,0]=4 125 B14R1.2 CCC1=CC=C(C(C)CC(=O)Cl)C=C1 1042252 [0,2,0,0,0,0|2,0,0]=4 126 B14R1.2 CCC1=CC=C(C(C)CC(=O)O)C=C1 1042019 [0,2,0,0,0,0|2,0,0]=4 127 B14R1.2 COC1=CC=C(C(C)CC(=O)O)C=C1 1042028 [0,2,0,0,0,0|2,0,0]=4 128 B14R1.694 CC(C)(CC(=O)O)C1=CC=C(Cl)C=C1 1366505 [0,2,0,0,0,0|2,0,0]=4 129 B14R1.1019 CCC(CC(=O)O)C1=CC=C(F)C=C1 1042045 [0,2,0,0,0,0|2,0,0]=4 130 B14R1.74 COC1=CC=CC(C(C)CC(=O)O)=C1 1446364 [0,2,0,0,0,0|2,0,0]=4 131 B14R1.6455 CC(C)C(CC(=O)O)C1=CC=CC=C1 1042077 [0,2,0,0,0,0|2,0,0]=4 132 B12R2.2 C1=CC=C(C2CCCN2)C=C1 1187958 [1,0,0,1,0,0|1,0,1]=4 133 B12R2.116 CC1(C2=CC=CC=C2)CNC1 3515549 [1,0,0,1,0,0|2,0,0]=4 134 B12R2.2028 O=C1OC(=O)C2=CC=CC=C12 2828876 [1,0,0,1,0,0|1,0,1]=4 135 B12R2.24 O=C1CCC2=C(C=CC=C2)O1 2819843 [1,0,0,1,0,0|2,0,0]=4 136 B12R2.24 O=C1CCC2=CC=CC=C2N1 1655132 [1,0,0,1,0,0|2,0,0]=4 137 B12R2.18 CC1=CC2=CC=CC=C2N1C 3458594 [0,0,0,1,1,0|2,0,0]=4 138 B12R2.18 CC1C(=O)NC2=C1C=CC=C2 4247509 [0,0,0,1,1,0|1,0,0]=3 139 B12R2.18 CN1C(=O)NC2=C1C=CC=C2 1435637 [0,0,0,1,1,0|2,0,0]=4 140 B12R2.18 NC1C(=O)NC2=C1C=CC=C2 6850887 [0,0,0,1,1,0|2,0,0]=4 141 B14R2.68 CC1COC(C2=CC=CC=C2)CN1 1367747 [0,0,0,1,0,1|1,0,1]=4 142 B14R2.68 O=C1CCC(C2=CC=CC=C2)=NN1 1655164 [0,0,0,1,0,1|1,0,1]=4 143 B14R2.19 O=C1CCN(CC2=CC=CC=C2)C1 2847625 [0,0,0,1,0,1|2,0,0]=4 144 B14R2.19 O=C1NC(CC2=CC=CC=C2)CO1 3507226 [0,0,0,1,0,1|2,0,0]=4 145 B14R2.738 CC1CC(=O)NC2=C(C=CC=C2)N1 1056568 [0,0,0,1,0,1|2,0,0]=4 146 B14R2.21 CC1CNCC(C2=CC=CC=C2)O1 1367748 [0,1,0,1,0,0|1,0,1]=4 147 B14R2.7724 CN1C(=O)OC(=O)C2=CC=CC=C21 1220668 [0,1,0,1,0,0|1,0,1]=4 148 B14R2.20 O=C1NCC(C2=CC=C(Br)C=C2)O1 1808590 [0,1,0,1,0,0|1,0,0]=3 149 B14R2.20 O=C1NCC(C2=CC=C(Cl)C=C2)O1 1785727 [0,1,0,1,0,0|1,0,0]=3 150 B14R2.4402 O=C(O)C1CC1C2=CC=C(F)C=C2 1179687 [0,1,0,1,0,0|2,0,0]=4 151 B14R2.22 O=C1NCC(C2=CC(Cl)=CC=C2)O1 1785726 [0,1,0,1,0,0|1,0,0]=3 152 B14R2.450 CC(=O)C1=NC2=CC=CC=C2N1C 1194782 [0,1,0,1,0,0|2,0,0]=4 153 B14R2.786 NC1(C(=O)O)CC1C2=CC=CC=C2 4679335 [0,1,0,1,0,0|2,0,0]=4 154 B14R2.2 CC(=O)OC1=CNC2=CC=CC=C21 1597912 [0,1,0,1,0,0|0,0,2]=4 155 B14R2.2 O=C(O)CC1CNC2=CC=CC=C21 1367724 [0,1,0,1,0,0|2,0,0]=4 156 B14R2.5443 O=C(O)C1CC1C2=CC=CC=C2Cl 1179615 [0,1,0,1,0,0|2,0,0]=4 157 B10R1.18 CC(=O)NC1=CC=CC=C1 0118671148 [1,0,0,0,1,0|1,0,0]=3 158 B10R1.18 CC(=O)OC1=CC=CC=C1 5970182 [1,0,0,0,1,0|0,0,0]=2 159 B10R1.18 CN(C)CC1=CC=CC=C1 2827061 [1,0,0,0,1,0|2,0,0]=4 160 B10R1.18 NC(=O)NC1=CC=CC=C1 1778870 [1,0,0,0,1,0|2,0,0]=4 161 B10R1.18 NC(=S)CC1=CC=CC=C1 7018890438 [1,0,0,0,1,0|1,1,0]=4 162 B10R1.18 O=C(Cl)CC1=CC=CC=C1 1051728 [1,0,0,0,1,0|1,0,0]=3 163 B10R1.18 O=C(O)CC1=CC=CC=C1 1500423 [1,0,0,0,1,0|1,0,0]=3 164 B12R1.252 CC(=O)NCCC1=CC=CC=C1 7112901217 [1,0,0,0,0,1|1,0,0]=3 165 B12R1.252 NC(=O)NCCC1=CC=CC=C1 1779976 [1,0,0,0,0,1|2,0,0]=4 166 B12R1.252 O=C(O)CCNC1=CC=CC=C1 1142576 [1,0,0,0,0,1|2,0,0]=4 167 B12R1.252 O=C(O)CCOC1=CC=CC=C1 0125160240 [1,0,0,0,0,1|2,0,0]=4 168 B12R1.252 O=C(O)CCSC1=CC=CC=C1 7020661248 [1,0,0,0,0,1|2,0,0]=4 169 B12R1.252 O=C(O)CNCC1=CC=CC=C1 1276806 [1,0,0,0,0,1|2,0,0]=4 170 B12R1.252 O=C(O)CNCC1=CC=CC=C1 3037016 [1,0,0,0,0,1|2,0,0]=4 171 B12R1.252 O=C(O)COCC1=CC=CC=C1 2048919 [1,0,0,0,0,1|1,0,0]=3