0 B14R1.42 C(=C/[N+](=O)[O-])\C1=CC=C(C(=C1)OC)O S594636 [0,0,0,0,0,0|2,0,2]=4 1 B13R1.511 CC(=O)OCC1=CC(=O)C(=CO1)O PH008620 [1,0,0,0,0,0|2,0,1]=4 2 B13R1.511 CC1=C(C=C(C=C1)CCC(=O)O)Br T303011 [1,0,0,0,0,0|3,0,0]=4 3 B13R1.511 CC1=C(C=CC(=C1)OCC(=O)N)Cl R343048 [1,0,0,0,0,0|3,0,0]=4 4 B13R1.511 CC1=CC(=CC=C1Cl)OCC(=O)O CDS006826 [1,0,0,0,0,0|3,0,0]=4 5 B13R1.511 CN(C)CCC1=CC=C(C(=C1)O)O PH013462 [1,0,0,0,0,0|2,0,0]=3 6 B13R1.575 CCCCC1=CC(=C(C=C1)O)C=O ASX00136 [1,0,0,0,0,0|2,0,1]=4 7 B13R1.643 CC(=O)OCC1=CC(=CC=C1)C#N BOG00135 [1,0,0,0,0,0|3,0,0]=4 8 B15R1.873 CC(=O)NCC1=CC=C(C(=C1)C(=O)O)O PH007982 [0,1,0,0,0,0|3,0,0]=4 9 B15R1.873 O=C(O)CCC1=CC(=C(C=C1)O)[N+](=O)[O-] PH009738 [0,1,0,0,0,0|3,0,0]=4 10 B15R1.12854 C(=O)C1=CC=C(C=C1OC)OCC(=O)N R434248 [0,1,0,0,0,0|2,0,1]=4 11 B15R1.12854 COC1=C(C=C(C=C1)/C=C/C(=O)N)OC PH004133 [0,1,0,0,0,0|1,0,2]=4 12 B15R1.12854 COC1=C(C=C(C=C1)C#CC(=O)O)OC S291773 [0,1,0,0,0,0|1,0,2]=4 13 B15R1.12854 COC1=C(C=C(C=C1)CCC(=O)N)OC T153753 [0,1,0,0,0,0|1,0,0]=2 14 B15R1.12854 COC1=CC=C(C=C1OC)/C=C/C(=O)C S594512 [0,1,0,0,0,0|0,0,2]=3 15 B15R1.12854 COC1=CC=C(C=C1OC)CNC(=O)N PH003538 [0,1,0,0,0,0|2,0,0]=3 16 B15R1.12854 COC1=CC=C(C=C1OC)COC(=O)C PH003713 [0,1,0,0,0,0|1,0,0]=2 17 B15R1.12854 COC1=CC=C(C=C1OC)SCC(=O)O PH011473 [0,1,0,0,0,0|2,0,0]=3 18 B15R2.7688 CC(=O)CCC1=CC2=C(C=C1)OCO2 R434167 [0,0,0,1,0,0|0,0,0]=1 19 B15R2.7688 CC(=O)CCC1=CC=C2OCOC2=C1 S114162 [0,0,0,1,0,0|0,0,0]=1 20 B15R2.7688 CC(O)CCC1=CC=C2OCOC2=C1 CDS012441 [0,0,0,1,0,0|0,0,2]=3 21 B15R2.7688 NC(=O)CCC1=CC2=C(C=C1)OCO2 T153737 [0,0,0,1,0,0|1,0,0]=2 22 B13R1.52 CCC1=C(C=CC(=C1)NC(=O)C)Br S751863 [0,0,0,0,1,0|3,0,0]=4 23 B13R1.52 COC1=C(C=CC(=C1)NC(=O)C)N R871605 [0,0,0,0,1,0|2,0,0]=3 24 B13R1.52 COC1=CC(=CC=C1F)CC(=O)C PH014745 [0,0,0,0,1,0|1,0,0]=2 25 B13R1.52 COC1=CC(=CC=C1F)CC(=O)O CDS002884 [0,0,0,0,1,0|2,0,0]=3 26 B15R1.4030 COC1=C(C=CC(=C1)/C=N/NC(=O)C)O S903280 [0,0,0,0,0,1|1,0,1]=3 27 B15R1.4030 COC1=C(C=CC(=C1)/C=N/NC(=O)N)O S332283 [0,0,0,0,0,1|2,0,1]=4 28 B12R1.21 CC(=CCC1=CC=C(C=C1)O)C S369632 [2,0,0,0,0,0|1,0,1]=4 29 B12R1.21 CC(=O)C=CC1=CC=C(C=C1)O S350656 [2,0,0,0,0,0|0,0,2]=4 30 B12R1.21 CC(=O)CSC1=CC=C(C=C1)Br VBP00216 [2,0,0,0,0,0|2,0,0]=4 31 B12R1.21 CC(=O)NCC1=CC=C(C=C1)Cl PH009464 [2,0,0,0,0,0|2,0,0]=4 32 B12R1.21 CC(=O)OCC1=CC=C(C=C1)C S528498 [2,0,0,0,0,0|2,0,0]=4 33 B12R1.21 CC(C)CCC1=CC=C(C=C1)O S511803 [2,0,0,0,0,0|1,0,1]=4 34 B12R1.21 CN(C)CCC1=CC=C(C=C1)O S452254 [2,0,0,0,0,0|2,0,0]=4 35 B12R1.21 NC(=O)CCC1=CC=C(C=C1)O CDS020808 [2,0,0,0,0,0|1,0,0]=3 36 B12R1.226 CC(=O)COC1=CC=CC(=C1)Br OTV000350 [2,0,0,0,0,0|2,0,0]=4 37 B12R1.226 CC1=CC(=CC=C1)OCC(=O)O S353191 [2,0,0,0,0,0|2,0,0]=4 38 B12R1.226 CC1=C[N+](=CC=C1)CCC(=O)N S343293 [2,0,0,0,0,0|2,0,0]=4 39 B12R1.226 NC1=CC(=CC=C1)CCC(=O)O CDS000895 [2,0,0,0,0,0|2,0,0]=4 40 B12R1.226 O=C(O)CCC1=CC=CC(=C1)O PH011597 [2,0,0,0,0,0|1,0,0]=3 41 B12R1.385 CCCCC1=CC(=C(C=C1)N)C CDS010548 [2,0,0,0,0,0|1,0,1]=4 42 B12R1.286 CCCC1=CC=C(C(=C1)C=O)O ASX00135 [2,0,0,0,0,0|2,0,0]=4 43 B12R1.382 COC1=CC(=CC=C1)CCCN CBR01749 [2,0,0,0,0,0|1,0,1]=4 44 B12R1.382 COC1=CC(=CC=C1)CCCO PH016113 [2,0,0,0,0,0|0,0,2]=4 45 B12R1.382 COC1=CC=CC(=C1)CCNN PH019074 [2,0,0,0,0,0|2,0,0]=4 46 B14R1.685 CC(=O)CC(=O)C1=CC(=C(C=C1)C)C PH011723 [1,1,0,0,0,0|1,0,1]=4 47 B14R1.833 COC(=O)COC1=CC(=C(C=C1)N)C CDS021038 [1,1,0,0,0,0|2,0,0]=4 48 B14R1.3653 COC1=C(C=C(C=C1)CCC(=O)O)Br S102350 [1,1,0,0,0,0|2,0,0]=4 49 B14R1.3653 COC1=CC=C(C=C1C)CCC(=O)O S953792 [1,1,0,0,0,0|1,0,0]=3 50 B14R1.3653 COC1=CC=C(C=C1O)CCC(=O)O CDS006461 [1,1,0,0,0,0|1,0,0]=3 51 B14R1.6036 CC(=O)NCC1=C(C=C(C(=C1)C)C)C S356654 [1,1,0,0,0,0|2,0,0]=4 52 B14R1.15552 CC(=O)CCC1=CC(=C(C(=C1)C)O)C S290920 [1,1,0,0,0,0|0,0,0]=2 53 B14R1.793 COC1=C(C=C(C=C1)CCC#N)OC PH000519 [1,1,0,0,0,0|1,0,1]=4 54 B14R1.3405 COC(=O)CC1=CC=C(C(=C1)OC)O PH003466 [1,1,0,0,0,0|1,0,1]=4 55 B14R1.77 COC(=O)CCC1=CC(=CC=C1)CN PH019015 [1,1,0,0,0,0|2,0,0]=4 56 B14R1.77 COC1=CC=CC(=C1)CNC(=O)CCl TMT00615 [1,1,0,0,0,0|1,0,0]=3 57 B14R1.81 COC1=C(C(=CC=C1)CCC(=O)N)Cl T116564 [1,1,0,0,0,0|1,0,0]=3 58 B14R1.705 CC(=O)OC1=CC=C(C(=C1)C(=O)C)O IDF00012 [0,1,0,0,1,0|2,0,0]=4 59 B14R1.3651 COC1=C(C=C(C=C1)NC(=O)C)OC S568880 [0,1,0,0,1,0|1,0,0]=3 60 B14R1.3651 COC1=CC=C(C=C1OC)CC(=N)N CBR01118 [0,1,0,0,1,0|2,0,0]=4 61 B14R1.3651 COC1=CC=C(C=C1OC)CC(=O)N CDS011402 [0,1,0,0,1,0|1,0,0]=3 62 B14R1.3651 COC1=CC=C(C=C1OC)CN(C)N PH007610 [0,1,0,0,1,0|2,0,0]=4 63 B16R1.4275 COC1=C(C=C(C=C1)CCNC(=O)C)OC S118176 [0,1,0,0,0,1|0,0,0]=2 64 B16R1.4275 COC1=C(C=C(C=C1)CCNC(=O)C)OC S137006 [0,1,0,0,0,1|0,0,0]=2 65 B16R1.4708 COC(=O)N/N=C/C1=CC(=C(C=C1)O)OC S903809 [0,1,0,0,0,1|1,0,1]=4 66 B16R1.20040 COC1=C(C=C(C(=C1)Br)CCC(=O)O)OC S642657 [0,2,0,0,0,0|1,0,0]=3 67 B16R1.84799 COC1=CC=C(C=C1OC)CC[N+](C)(C)C S424773 [0,2,0,0,0,0|2,0,0]=4 68 B16R1.84799 COC1=CC=C(C=C1OC)CC[N+](C)(C)C S424781 [0,2,0,0,0,0|2,0,0]=4 69 B16R1.4273 COC1=C(C=C(C=C1)C(=O)CC(=O)C)OC PH010789 [0,2,0,0,0,0|0,0,1]=3 70 B16R1.4273 COC1=CC=C(C=C1OC)C(N)CC(=O)N PH018941 [0,2,0,0,0,0|1,0,0]=3 71 B16R1.4273 COC1=CC=C(C=C1OC)C(O)C[N+](=O)[O-] S770434 [0,2,0,0,0,0|2,0,0]=4 72 B16R1.4274 COC1=C(C=C(C=C1)CC(O)C(=O)O)OC PH004802 [0,2,0,0,0,0|1,0,0]=3 73 B16R1.4274 COC1=CC=C(C=C1OC)CC(N)C(=O)O S783374 [0,2,0,0,0,0|1,0,0]=3 74 B16R1.4276 CCC(=O)NCC1=CC(=C(C=C1)OC)OC S118168 [0,2,0,0,0,0|1,0,0]=3 75 B16R1.4276 COC1=C(C=C(C=C1)CNC(=O)CCl)OC R468193 [0,2,0,0,0,0|1,0,0]=3 76 B16R1.9381 CCOC1=C(C=C(C=C1)CCC(=O)O)OC OTV000242 [0,2,0,0,0,0|1,0,0]=3 77 B14R2.8239 CC1=C(C=C2CCC(=O)CC2=C1)Br PH018806 [1,0,0,1,0,0|2,0,0]=4 78 B14R2.1416 COC1=CC2=C(C=C1O)C(=O)CC2 PH009886 [1,0,0,1,0,0|0,0,0]=2 79 B14R2.1008 CC(=O)NC1=CC2=C(C=C1)OCO2 S55353 [0,0,0,1,1,0|1,0,0]=3 80 B14R2.1008 CC(=S)NC1=CC2=C(C=C1)OCO2 S170100 [0,0,0,1,1,0|1,1,0]=4 81 B14R2.1008 NC(=O)NC1=CC=C2OCOC2=C1 S732141 [0,0,0,1,1,0|2,0,0]=4 82 B16R2.27160 O=C(O)/C=C/CC1=CC2=C(C=C1)OCO2 PH008205 [0,0,0,1,0,1|1,0,1]=4 83 B16R2.3954 NC(=O)CCC1=CC2=C(C=C1Br)OCO2 T153567 [0,1,0,1,0,0|1,0,0]=3 84 B16R2.11587 NC(CC(=O)O)C1=CC=C2OCOC2=C1 BBO000732 [0,1,0,1,0,0|1,0,0]=3 85 B16R2.11587 NC(CC(=O)O)C1=CC=C2OCOC2=C1 CDS006917 [0,1,0,1,0,0|1,0,0]=3 86 B16R2.6257 CC(CC1=CC2=C(C=C1)OCO2)C(=O)O T159530 [0,1,0,1,0,0|1,0,0]=3 87 B16R2.6257 O=C(O)C(=O)CC1=CC2=C(C=C1)OCO2 T153710 [0,1,0,1,0,0|1,0,1]=4 88 B16R2.6257 O=C(O)C(O)CC1=CC2=C(C=C1)OCO2 PH004803 [0,1,0,1,0,0|1,0,0]=3 89 B16R2.1461 COC1=CC2=C(C=C1OC)CC(=O)OC2 T310131 [0,1,0,1,0,0|1,0,0]=3 90 B16R2.1461 COC1=CC2=C(C=C1OC)CN(CC2)C S108618 [0,1,0,1,0,0|2,0,0]=4 91 B16R2.1461 COC1=CC2=C(C=C1OC)CN(CC2)C S111511 [0,1,0,1,0,0|2,0,0]=4 92 B16R3.10840 C[N+]1=CC2=C(C=C3OCOC3=C2)CC1 S438308 [0,0,0,2,0,0|2,0,0]=4 93 B16R3.10840 O=C1NCC2=C(N1)C=C3OCOC3=C2 S682314 [0,0,0,2,0,0|2,0,0]=4 94 B12R1.19 CC(=O)NC1=CC(=C(C=C1)Cl)C S752061 [1,0,0,0,1,0|2,0,0]=4 95 B12R1.19 CC(=O)NC1=CC(=C(C=C1)I)C L168084 [1,0,0,0,1,0|2,0,0]=4 96 B12R1.19 CC(=O)NC1=CC=C(C(=C1)C)N CBR02022 [1,0,0,0,1,0|2,0,0]=4 97 B12R1.19 CC(=O)OC1=CC(=C(C=C1)C)C S240591 [1,0,0,0,1,0|2,0,0]=4 98 B12R1.19 O=C(O)CC1=CC=C(C(=C1)Br)O CDS004577 [1,0,0,0,1,0|2,0,0]=4 99 B12R1.438 CCC1=CC(=CC=C1)NC(=O)C PH007204 [1,0,0,0,1,0|2,0,0]=4 100 B12R1.438 COC1=CC(=CC=C1)CC(=O)N PH011680 [1,0,0,0,1,0|1,0,0]=3 101 B12R1.438 COC1=CC(=CC=C1)CN(C)N PH013329 [1,0,0,0,1,0|2,0,0]=4 102 B12R1.438 COC1=CC(=CC=C1)NC(=O)N S576743 [1,0,0,0,1,0|2,0,0]=4 103 B12R1.438 COC1=CC(=CC=C1)NC(=S)C PH008496 [1,0,0,0,1,0|1,1,0]=4 104 B12R1.438 COC1=CC=CC(=C1)NC(=O)C S312428 [1,0,0,0,1,0|1,0,0]=3 105 B12R1.438 COC1=CC=CC(=C1)NC(=O)C S389684 [1,0,0,0,1,0|1,0,0]=3 106 B12R1.438 COC1=CC=CC(=C1)OC(=O)C S561207 [1,0,0,0,1,0|1,0,0]=3 107 B12R1.438 CSC1=CC=CC(=C1)NC(=O)C S545570 [1,0,0,0,1,0|1,1,0]=4 108 B12R1.56 COC1=C(C=CC(=C1)C(=S)N)O VBP00049 [0,0,0,0,2,0|1,1,0]=4 109 B12R1.56 COC1=C(N=CC(=C1)C(=O)O)O ADE000652 [0,0,0,0,2,0|2,0,0]=4 110 B12R1.56 COC1=CC(=CC=C1Br)C(=O)O CDS005772 [0,0,0,0,2,0|2,0,0]=4 111 B12R1.56 COC1=CC(=CC=C1Cl)C(=O)O ANV00031 [0,0,0,0,2,0|2,0,0]=4 112 B14R1.76 COC1=CC(=CC=C1)/C=N/NC(=O)C R706817 [1,0,0,0,0,1|1,0,1]=4 113 B14R1.76 COC1=CC(=CC=C1)OCCC(=O)O S888567 [1,0,0,0,0,1|1,0,0]=3 114 B14R1.76 COC1=CC(=CC=C1)OCCN(C)C PH012068 [1,0,0,0,0,1|2,0,0]=4 115 B14R1.76 COC1=CC=CC(=C1)CNCC(=O)O CBR01158 [1,0,0,0,0,1|1,0,0]=3 116 B14R1.76 COC1=CC=CC(=C1)CSCC(=O)O PH009915 [1,0,0,0,0,1|1,0,0]=3 117 B16R1.4707 COC1=CC(=CC=C1O)CCCCC(=O)O R175749 [0,0,0,0,0,2|1,0,0]=3