0 B14R1.42 COC1=C(F)C=CC(\C=C\C(=O)O)=C1 1954 [0,0,0,0,0,0|2,0,2]=4 1 B14R1.42 COC1=C(O)C=CC(CCC(=O)O)=C1 36106 [0,0,0,0,0,0|1,0,0]=1 2 B14R1.42 COC1=C(O)C=CC(CC[N+](=O)[O-])=C1 19446 [0,0,0,0,0,0|2,0,0]=2 3 B14R1.42 COC1=C(O)C=CC(\C=C\C(=O)O)=C1 8183 [0,0,0,0,0,0|1,0,2]=3 4 B14R1.42 COC1=C(O)C=CC(\C=C\[N+](=O)[O-])=C1 19447 [0,0,0,0,0,0|2,0,2]=4 5 B13R1.511 CC1=C(C)C=C(CCC(=O)Cl)C=C1 25725 [1,0,0,0,0,0|2,0,0]=3 6 B13R1.511 CC1=C(C)C=C(CCC(=O)O)C=C1 25724 [1,0,0,0,0,0|2,0,0]=3 7 B13R1.511 NC1=C(Br)C=CC(CCC(=O)O)=C1 22866 [1,0,0,0,0,0|3,0,0]=4 8 B13R1.511 O=C(O)CCC1=CC(O)=C(O)C=C1 35050 [1,0,0,0,0,0|1,0,0]=2 9 B13R1.511 O=C(O)\C=C\C1=CC(O)=C(O)C=C1 8262 [1,0,0,0,0,0|1,0,2]=4 10 B13R1.643 COC1=CC=CC(\C=C\C(=O)O)=C1 8229 [1,0,0,0,0,0|1,0,2]=4 11 B15R1.12854 COC1=C(OC)C=C(CCC(=O)O)C=C1 8272 [0,1,0,0,0,0|1,0,0]=2 12 B15R1.12854 COC1=C(OC)C=C(\C=C\C(=O)Cl)C=C1 24289 [0,1,0,0,0,0|1,0,2]=4 13 B15R1.12854 COC1=C(OC)C=C(\C=C\C(=O)O)C=C1 30325 [0,1,0,0,0,0|1,0,2]=4 14 B15R1.12854 COC1=C(OC)C=C(\C=C\C(=O)O)C=C1 8267 [0,1,0,0,0,0|1,0,2]=4 15 B15R2.1754 COC1=C(O)C=C2OC(=O)C=CC2=C1 15777 [0,0,0,1,0,0|1,0,2]=4 16 B15R2.7688 CC(=O)CCC1=CC2=C(C=C1)OCO2 15363 [0,0,0,1,0,0|0,0,0]=1 17 B15R2.7688 O=C(O)CCC1=CC2=C(C=C1)OCC2 14820 [0,0,0,1,0,0|2,0,0]=3 18 B15R2.7688 O=C(O)CCC1=CC2=C(C=C1)OCO2 25778 [0,0,0,1,0,0|1,0,0]=2 19 B15R2.7688 O=C(O)\C=C\c1ccc2c(c1)OCO2 8286 [0,0,0,1,0,0|1,0,2]=4 20 B13R1.52 COC1=C(C)C=CC(CC(=O)O)=C1 31547 [0,0,0,0,1,0|2,0,0]=3 21 B13R1.52 COC1=C(F)C=CC(CC(=O)O)=C1 25281 [0,0,0,0,1,0|2,0,0]=3 22 B13R1.52 COC1=C(F)C=CC(CC(=O)O)=C1 31437 [0,0,0,0,1,0|2,0,0]=3 23 B13R1.52 COC1=C(O)C=CC(CC(=O)O)=C1 14403 [0,0,0,0,1,0|1,0,0]=2 24 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 21102 [2,0,0,0,0,0|0,0,0]=2 25 B12R1.21 CN(C)CCC1=CC=C(O)C=C1 15217 [2,0,0,0,0,0|2,0,0]=4 26 B12R1.21 Cc1ccc(CCC(=O)O)cc1 3031 [2,0,0,0,0,0|2,0,0]=4 27 B12R1.21 O=C(O)CCC1=CC=C(Br)C=C1 19769 [2,0,0,0,0,0|2,0,0]=4 28 B12R1.21 O=C(O)CCC1=CC=C(Cl)C=C1 12507 [2,0,0,0,0,0|2,0,0]=4 29 B12R1.226 O=C(O)CCC1=CC(Br)=CC=C1 25873 [2,0,0,0,0,0|2,0,0]=4 30 B12R1.226 O=C(O)CCC1=CC(Cl)=CC=C1 25814 [2,0,0,0,0,0|2,0,0]=4 31 B12R1.226 O=C(O)CCC1=CC(F)=CC=C1 13947 [2,0,0,0,0,0|2,0,0]=4 32 B12R1.226 O=C(O)CCC1=CC(O)=CC=C1 26050 [2,0,0,0,0,0|1,0,0]=3 33 B12R1.286 COC1=C(O)C=CC(CC#N)=C1 14775 [2,0,0,0,0,0|1,0,1]=4 34 B12R1.286 COC1=C(O)C=CC(CCN)=C1 34925 [2,0,0,0,0,0|1,0,0]=3 35 B14R1.686 CC1=C(C)C=C(CC(N)C(=O)O)C=C1 14840 [1,1,0,0,0,0|2,0,0]=4 36 B14R1.686 N[C@@H](CC1=CC(Cl)=C(O)C=C1)C(=O)O 11980 [1,1,0,0,0,0|2,0,0]=4 37 B14R1.686 N[C@@H](CC1=CC(F)=C(O)C=C1)C(=O)O 13968 [1,1,0,0,0,0|2,0,0]=4 38 B14R1.686 N[C@H](CC1=CC(O)=C(O)C=C1)C(=O)O 35743 [1,1,0,0,0,0|1,0,0]=3 39 B14R1.3653 COC1=C(O)C=C(CC[N+](=O)[O-])C=C1 19593 [1,1,0,0,0,0|2,0,0]=4 40 B14R1.74 COC1=CC=CC([C@@H](N)CC(=O)O)=C1 15092 [1,1,0,0,0,0|1,0,0]=3 41 B14R1.74 COC1=CC=CC([C@H](N)CC(=O)O)=C1 15084 [1,1,0,0,0,0|1,0,0]=3 42 B14R1.75 COC1=CC=CC(C[C@@H](N)C(=O)O)=C1 18016 [1,1,0,0,0,0|1,0,0]=3 43 B14R1.75 COC1=CC=CC(C[C@H](N)C(=O)O)=C1 18018 [1,1,0,0,0,0|1,0,0]=3 44 B14R1.376 COC1=CC(C)=CC(OCC(=O)O)=C1 22518 [1,1,0,0,0,0|2,0,0]=4 45 B14R1.439 CCOC1=C(O)C=CC(CC(=O)O)=C1 12537 [0,1,0,0,1,0|1,0,0]=3 46 B14R1.3651 COC1=C(OC)C=C(CC(=O)O)C=C1 12394 [0,1,0,0,1,0|1,0,0]=3 47 B14R1.3651 COC1=C(OC)C=C(CC(C)=O)C=C1 15020 [0,1,0,0,1,0|0,0,0]=2 48 B14R1.3651 COC1=C(OC)C=C(CC(C)N)C=C1 16299 [0,1,0,0,1,0|1,0,1]=4 49 B14R1.3651 COC1=C(OC)C=C(C[C@@H](C)O)C=C1 15584 [0,1,0,0,1,0|0,0,2]=4 50 B14R1.3651 COC1=C(OC)C=C(C[C@H](C)O)C=C1 23471 [0,1,0,0,1,0|0,0,2]=4 51 B16R1.4273 COC1=C(OC)C=C(C(N)CC(=O)O)C=C1 14766 [0,2,0,0,0,0|1,0,0]=3 52 B16R1.4274 COC1=C(OC)C=C(C[C@H](N)C(=O)O)C=C1 27269 [0,2,0,0,0,0|1,0,0]=3 53 B16R1.4274 COC1=C(OC)C=C(N[C@@H](C)C(=O)O)C=C1 13434 [0,2,0,0,0,0|2,0,0]=4 54 B16R1.15083 CCOC(=O)\C=C\C1=CC(OC)=C(O)C=C1 8150 [0,2,0,0,0,0|0,0,2]=4 55 B14R2.1128 COC1=C(O)C=C2C=NCCC2=C1 12735 [1,0,0,1,0,0|1,0,1]=4 56 B14R2.1416 COC1=C(Cl)C=C2C(=O)CCC2=C1 17721 [1,0,0,1,0,0|1,0,0]=3 57 B14R2.2332 COC1=CC=C2CC(=O)CCC2=C1 13703 [1,0,0,1,0,0|0,0,0]=2 58 B14R2.2332 COC1=CC=C2CC(=O)COC2=C1 18378 [1,0,0,1,0,0|1,0,0]=3 59 B14R2.2332 COc1ccc2c(c1)CC[C@H](N)C2 23247 [1,0,0,1,0,0|1,0,1]=4 60 B14R2.2332 N#CC1=CC2=C(C=C1)CC(=O)CC2 34511 [1,0,0,1,0,0|2,0,0]=4 61 B14R2.11684 COC1=C2CC(=O)CCC2=CC=C1 17948 [1,0,0,1,0,0|0,0,0]=2 62 B14R2.11684 COC1=C2CC(=O)COC2=CC=C1 18372 [1,0,0,1,0,0|1,0,0]=3 63 B14R2.1008 C[C@@H](O)CC1=CC2=C(C=C1)OCO2 15588 [0,0,0,1,1,0|0,0,2]=4 64 B14R2.1008 O=C(Cl)CC1=CC2=C(C=C1)OCO2 44846 [0,0,0,1,1,0|1,0,0]=3 65 B14R2.1008 O=C(O)CC1=CC2=C(C=C1)OCC2 9983 [0,0,0,1,1,0|2,0,0]=4 66 B14R2.1008 O=C(O)Cc1ccc2c(c1)OCO2 24196 [0,0,0,1,1,0|1,0,0]=3 67 B16R2.11587 N[C@@H](CC(=O)O)C1=CC2=C(C=C1)OCO2 15104 [0,1,0,1,0,0|1,0,0]=3 68 B16R2.11587 N[C@H](CC(=O)O)C1=CC2=C(C=C1)OCO2 15102 [0,1,0,1,0,0|1,0,0]=3 69 B12R1.19 CC(=O)NC1=CC(Cl)=C(O)C=C1 35738 [1,0,0,0,1,0|2,0,0]=4 70 B12R1.19 CC1=C(Br)C=CC(CC(=O)O)=C1 24119 [1,0,0,0,1,0|2,0,0]=4 71 B12R1.19 CC1=C(C)C=C(CC(=O)O)C=C1 10440 [1,0,0,0,1,0|2,0,0]=4 72 B12R1.19 CC1=C(C)C=C(CC(=O)O)C=C1 28862 [1,0,0,0,1,0|2,0,0]=4 73 B12R1.19 CC1=C(F)C=CC(CC(=O)O)=C1 31506 [1,0,0,0,1,0|2,0,0]=4 74 B12R1.19 CC1=C(O)C=CC(CC(=O)O)=C1 31480 [1,0,0,0,1,0|1,0,0]=3 75 B12R1.19 O=C(O)CC1=CC(Br)=C(O)C=C1 15175 [1,0,0,0,1,0|2,0,0]=4 76 B12R1.19 O=C(O)CC1=CC(Cl)=C(O)C=C1 12996 [1,0,0,0,1,0|2,0,0]=4 77 B12R1.19 O=C(O)CC1=CC(F)=C(O)C=C1 26176 [1,0,0,0,1,0|2,0,0]=4 78 B12R1.19 O=C(O)CC1=CC(O)=C(O)C=C1 24320 [1,0,0,0,1,0|1,0,0]=3 79 B12R1.438 COC1=CC=CC(CC(=O)O)=C1 19669 [1,0,0,0,1,0|1,0,0]=3 80 B12R1.438 COC1=CC=CC(CC(C)=O)=C1 28267 [1,0,0,0,1,0|0,0,0]=2 81 B12R1.438 COC1=CC=CC(CC(O)=S)=C1 21122 [1,0,0,0,1,0|1,0,1]=4 82 B12R1.438 COC1=CC=CC(NC(C)=O)=C1 3321 [1,0,0,0,1,0|1,0,0]=3 83 B12R1.438 COC1=CC=CC(OC(C)=O)=C1 3063 [1,0,0,0,1,0|1,0,0]=3 84 B12R1.438 CSC1=CC(NC(C)=O)=CC=C1 10658 [1,0,0,0,1,0|1,1,0]=4 85 B12R1.56 COC1=C(Br)C=CC(C(=O)O)=C1 24786 [0,0,0,0,2,0|2,0,0]=4 86 B12R1.56 COC1=C(C)C=CC(C(=O)O)=C1 2672 [0,0,0,0,2,0|2,0,0]=4 87 B12R1.56 COC1=C(C)C=CC(C(C)=O)=C1 31231 [0,0,0,0,2,0|1,0,0]=3 88 B12R1.56 COC1=C(Cl)C=CC(C(=O)O)=C1 4565 [0,0,0,0,2,0|2,0,0]=4 89 B12R1.56 COC1=C(F)C=CC(C(=O)O)=C1 1394 [0,0,0,0,2,0|2,0,0]=4 90 B12R1.56 COC1=C(F)C=CC(C(C)=O)=C1 4234 [0,0,0,0,2,0|1,0,0]=3 91 B12R1.56 COC1=C(N)C=CC(C(=O)O)=C1 3131 [0,0,0,0,2,0|2,0,0]=4 92 B12R1.56 COC1=C(O)C=CC(C(=O)O)=C1 19485 [0,0,0,0,2,0|1,0,0]=3 93 B12R1.56 COC1=C(O)C=CC(C(C)=O)=C1 3315 [0,0,0,0,2,0|0,0,0]=2 94 B12R1.56 COC1=C(O)C=CC([N+](=O)[O-])=C1 16519 [0,0,0,0,2,0|2,0,0]=4 95 B14R1.76 COC1=CC=CC(OCCC(=O)O)=C1 19221 [1,0,0,0,0,1|1,0,0]=3