0 B11R1.16 C1=CC=C(C=C1)C(=O)N=C=S 8487 [0,0,0,0,0,0|2,0,1]=3 1 B11R1.16 C1=CC=C(C=C1)C(=O)NCO 5641 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.15 C1=CC(=CN=C1)C(=O)NN 6873 [1,0,0,0,0,0|3,0,0]=4 3 B10R1.15 C1=CC=C(C=C1)C(=O)CN 5484 [1,0,0,0,0,0|1,0,0]=2 4 B10R1.15 C1=CN=CC=C1C(=O)NN 8671 [1,0,0,0,0,0|3,0,0]=4 5 B10R1.15 CC(CN)C1=CC=CC=C1 9559 [1,0,0,0,0,0|2,0,1]=4 6 B10R1.15 COC(=O)C1=CC=NC=C1 9961 [1,0,0,0,0,0|1,0,0]=2 7 B10R1.15 COC(=O)C1=CN=CC=C1 6793 [1,0,0,0,0,0|1,0,0]=2 8 B10R1.15 COC(=O)C1=NC=CC=N1 9564 [1,0,0,0,0,0|2,0,0]=3 9 B10R1.15 c1ccc(cc1)C(C[NH3+])O A1811 [1,0,0,0,0,0|1,0,2]=4 10 B10R1.17 C1=CC=C(C=C1)\C=C\C#N 9698 [1,0,0,0,0,0|2,0,1]=4 11 B10R1.17 CCNCC1=CC=NC=C1 8861 [1,0,0,0,0,0|2,0,1]=4 12 B12R1.16 CCCC(=O)C1=CC=C(C=C1)N 10375 [0,1,0,0,0,0|1,0,0]=2 13 B12R1.16 CCOC(=O)C1=CC=C(C=C1)Br 10165 [0,1,0,0,0,0|0,0,0]=1 14 B12R1.16 CCOC(=O)C1=CC=C(C=C1)F 5606 [0,1,0,0,0,0|0,0,0]=1 15 B12R1.16 CCOC(=O)C1=CC=C(C=C1)I 5062 [0,1,0,0,0,0|0,0,0]=1 16 B12R1.16 CCOC(=O)C1=CC=C(C=C1)N 10608 [0,1,0,0,0,0|0,0,0]=1 17 B12R1.16 CCOC(=O)C1=CN=C(C=C1)Cl 10437 [0,1,0,0,0,0|1,0,0]=2 18 B12R1.17 C1=CC(=CC(=C1)Cl)C(=O)N=C=S 8922 [0,1,0,0,0,0|2,0,1]=4 19 B12R1.17 CC1=CC=CC(=C1)C(=O)CC#N 8835 [0,1,0,0,0,0|2,0,1]=4 20 B12R1.17 CC1=CC=CC(=C1)C(=O)N=C=S 8427 [0,1,0,0,0,0|2,0,1]=4 21 B12R1.17 CCOC(=O)C1=CC(=CC=C1)F 6293 [0,1,0,0,0,0|0,0,0]=1 22 B12R1.17 CCOC(=O)C1=CC(=CC=C1)I 5004 [0,1,0,0,0,0|0,0,0]=1 23 B12R1.17 CCOC(=O)C1=CC(=CN=C1)Br 6634 [0,1,0,0,0,0|1,0,0]=2 24 B12R1.30 CCCOC(=O)C1=CC=CC=C1 5507 [0,1,0,0,0,0|0,0,0]=1 25 B12R1.39 C1=CC=C(C=C1)S(=O)(=O)CCCl 8545 [0,1,0,0,0,0|3,0,0]=4 26 B12R1.308 C1=CC=C(C(=C1)C(=O)N=C=S)Cl 6109 [0,1,0,0,0,0|2,0,1]=4 27 B12R1.308 CCOC(=O)C1=C(C=NC=C1)N 8872 [0,1,0,0,0,0|1,0,0]=2 28 B12R1.308 CCOC(=O)C1=CC=CC=C1Cl 5514 [0,1,0,0,0,0|0,0,0]=1 29 B12R1.308 CCOC(=O)C1=CC=CC=C1F 5379 [0,1,0,0,0,0|0,0,0]=1 30 B12R1.308 CCOC(=O)C1=CC=CC=C1I 8646 [0,1,0,0,0,0|0,0,0]=1 31 B12R2.1081 C1=CC=C2C(=C1)C(=O)C=CN2 8254 [0,0,0,1,0,0|2,0,1]=4 32 B12R2.1081 C1CC2=CC=CC=C2C(=O)C1 8243 [0,0,0,1,0,0|1,0,0]=2 33 B12R2.2028 C1=CC2=C(C(=O)OC2=O)N=C1 5709 [0,0,0,1,0,0|2,0,1]=4 34 B10R1.11 CCOC(=O)C1=CC=CN1 8462 [0,0,0,0,1,0|1,0,0]=2 35 B10R1.11 CCOC(=O)C1=CN=CN1 9361 [0,0,0,0,1,0|2,0,0]=3 36 B10R1.11 CCOC(=O)C1=NOC=C1 I8530 [0,0,0,0,1,0|2,0,0]=3 37 B9R1.6 C1=CC=C(C=C1)C(=O)O 9205 [2,0,0,0,0,0|0,0,0]=2 38 B9R1.6 C1=CC=C(C=C1)C(=S)N 5715 [2,0,0,0,0,0|1,1,0]=4 39 B9R1.6 C1=CC=C(C=C1)P(=O)O 5787 [2,0,0,0,0,0|1,0,0]=3 40 B9R1.6 C1=CC=C(C=C1)S(=O)O 5284 [2,0,0,0,0,0|1,0,0]=3 41 B9R1.6 C1=CN=C(C=N1)C(=O)O 6728 [2,0,0,0,0,0|2,0,0]=4 42 B9R1.6 C1=CN=CN=C1C(=O)O 10206 [2,0,0,0,0,0|2,0,0]=4 43 B9R1.6 C1=CN=CN=C1C(=O)O 6729 [2,0,0,0,0,0|2,0,0]=4 44 B9R1.6 CC(=O)C1=NC=CN=C1 6119 [2,0,0,0,0,0|2,0,0]=4 45 B9R1.6 c1ccnc(c1)C(=O)O P2885 [2,0,0,0,0,0|1,0,0]=3 46 B9R1.6 c1cncnc1C(=O)O P8990 [2,0,0,0,0,0|2,0,0]=4 47 B9R1.8 C1=CC=C(C=C1)CCBr 10001 [2,0,0,0,0,0|1,0,1]=4 48 B9R1.8 C1=CC=C(C=C1)CCBr 6001 [2,0,0,0,0,0|1,0,1]=4 49 B9R1.8 C1=CC=C(C=C1)CON 10183 [2,0,0,0,0,0|1,0,1]=4 50 B9R1.8 CCCC1=CC=NC=C1 8669 [2,0,0,0,0,0|1,0,1]=4 51 B11R1.22 C1=CC(=CC=C1C(=O)C=O)F 6237 [1,1,0,0,0,0|1,0,1]=4 52 B11R1.22 C1=CC(=CC=C1C(=O)CBr)Br 5388 [1,1,0,0,0,0|1,0,0]=3 53 B11R1.22 C1=CC(=CC=C1C(=O)CBr)Cl 8413 [1,1,0,0,0,0|1,0,0]=3 54 B11R1.22 C1=CC(=CC=C1C(=O)CBr)F 5562 [1,1,0,0,0,0|1,0,0]=3 55 B11R1.22 C1=CC(=CC=C1C(=O)CBr)F 6515 [1,1,0,0,0,0|1,0,0]=3 56 B11R1.22 C1=CC(=CC=C1C(=O)CBr)O 10265 [1,1,0,0,0,0|1,0,0]=3 57 B11R1.22 C1=CC(=CC=C1C(=O)NN)Br 5721 [1,1,0,0,0,0|2,0,0]=4 58 B11R1.22 C1=CC(=CC=C1C(=O)NN)F 8576 [1,1,0,0,0,0|2,0,0]=4 59 B11R1.22 C1=CC(=CC=C1C(=O)NN)I 6553 [1,1,0,0,0,0|2,0,0]=4 60 B11R1.22 COC(=O)C1=CC=C(C=C1)N 6641 [1,1,0,0,0,0|0,0,0]=2 61 B11R1.22 COC(=O)C1=CN=C(C=C1)N 5257 [1,1,0,0,0,0|1,0,0]=3 62 B11R1.22 COC(=O)C1=CN=C(C=C1)N 9348 [1,1,0,0,0,0|1,0,0]=3 63 B11R1.23 C1=CC(=CC(=C1)F)C(=O)NN 9266 [1,1,0,0,0,0|2,0,0]=4 64 B11R1.23 C1=CC(=CC(=C1)I)C(=O)NN 9274 [1,1,0,0,0,0|2,0,0]=4 65 B11R1.23 CCC(=O)C1=CC(=CC=C1)F 5174 [1,1,0,0,0,0|0,0,0]=2 66 B11R1.23 COC(=O)C1=CC(=CC=C1)Cl 8550 [1,1,0,0,0,0|0,0,0]=2 67 B11R1.23 COC(=O)C1=CC(=CC=C1)I 9834 [1,1,0,0,0,0|0,0,0]=2 68 B11R1.23 COC(=O)C1=CC(=CC=C1)O 10660 [1,1,0,0,0,0|0,0,0]=2 69 B11R1.23 COC(=O)C1=CC(=CN=C1)Br 5020 [1,1,0,0,0,0|1,0,0]=3 70 B11R1.23 COC(=O)C1=NC=CC(=C1)Br 9818 [1,1,0,0,0,0|1,0,0]=3 71 B11R1.23 COC(=O)C1=NC=CC(=C1)Cl 9624 [1,1,0,0,0,0|1,0,0]=3 72 B11R1.222 C1=CC=C(C(=C1)C(=O)CBr)F 8148 [1,1,0,0,0,0|1,0,0]=3 73 B11R1.222 C1=CC=C(C(=C1)C(=O)NN)F 8384 [1,1,0,0,0,0|2,0,0]=4 74 B11R1.222 C1=CC=C(C(=C1)C(=O)NO)O 9621 [1,1,0,0,0,0|2,0,0]=4 75 B11R1.222 CNC(=O)C1=CC=CC=C1N 8920 [1,1,0,0,0,0|1,0,0]=3 76 B11R1.222 COC(=O)C1=C(C=CN=C1)N 10408 [1,1,0,0,0,0|1,0,0]=3 77 B11R1.222 COC(=O)C1=C(C=NC=C1)Br 10681 [1,1,0,0,0,0|1,0,0]=3 78 B11R1.222 COC(=O)C1=C(N=CC=C1)Cl 6783 [1,1,0,0,0,0|1,0,0]=3 79 B11R1.222 COC(=O)C1=CC=CC=C1F 6341 [1,1,0,0,0,0|0,0,0]=2 80 B11R1.222 COC(=O)C1=NC=CN=C1N 10013 [1,1,0,0,0,0|2,0,0]=4 81 B11R1.1 CCCCC1=CC=C(C=C1)I 10271 [1,1,0,0,0,0|1,0,1]=4 82 B11R1.28 C1=CC=C(C=C1)CNCCN 9598 [1,1,0,0,0,0|1,0,1]=4 83 B11R1.28 C1=CC=C(C=C1)OCCCBr 10158 [1,1,0,0,0,0|2,0,0]=4 84 B11R1.91 CC(C)NCC1=CC=CC=C1 8834 [1,1,0,0,0,0|1,0,1]=4 85 B11R1.15 CCOC(=O)C1=CN=C(S1)N 6669 [0,1,0,0,1,0|2,0,0]=4 86 B11R1.15 CCOC(=O)C1=CSC(=N1)Br 8128 [0,1,0,0,1,0|2,0,0]=4 87 B11R1.15 CCOC(=O)C1=CSC(=N1)N 5483 [0,1,0,0,1,0|2,0,0]=4 88 B11R1.15 CCOC(=O)C1=NOC(=C1)C 10563 [0,1,0,0,1,0|2,0,0]=4 89 B11R1.199 CCOC(=O)C1=C(NN=C1)N 6289 [0,1,0,0,1,0|2,0,0]=4 90 B11R1.199 CCOC(=O)C1=C(SC=C1)N 8800 [0,1,0,0,1,0|1,0,0]=3 91 B13R1.19 CCOC(=O)CC1=CC=C(C=C1)N 8096 [0,1,0,0,0,1|0,0,0]=2 92 B13R1.19 CCOC(=O)NC1=CC=C(C=C1)Cl 8014 [0,1,0,0,0,1|0,0,0]=2 93 B13R1.47 CCOC(=O)C(=O)C1=CC=CC=C1 6639 [0,1,0,0,0,1|0,0,0]=2 94 B13R1.466 CCOC(=O)C1=CC(=C(C=C1)F)F 5270 [0,2,0,0,0,0|0,0,0]=2 95 B13R1.1511 CCOC(=O)C1=C(C=C(C=C1)F)F 5545 [0,2,0,0,0,0|0,0,0]=2 96 B11R1.189 CCOC1=CC=CC(=C1)C=O 8953 [0,0,1,1,0,0|2,0,0]=4 97 B11R2.20 C1CCC2=CC=CC=C2C1 5836 [1,0,0,1,0,0|1,0,1]=4 98 B11R2.20 C1CNCC2=CC=CC=C21 8407 [1,0,0,1,0,0|1,0,1]=4 99 B13R2.5187 C1=CC2=C(C=C1Br)C(=O)OC2=O 5718 [0,1,0,1,0,0|1,0,1]=4 100 B13R2.5187 C1=CC2=C(C=C1Br)C(=O)OC2=O 6422 [0,1,0,1,0,0|1,0,1]=4 101 B13R2.5187 C1=CC2=C(C=C1F)C(=O)OC2=O 10367 [0,1,0,1,0,0|1,0,1]=4 102 B13R2.5187 C1=CC2=C(C=C1F)C(=O)OC2=O 9896 [0,1,0,1,0,0|1,0,1]=4 103 B13R2.162 C1CC2=C(C=C(C=C2)Br)C(=O)C1 5478 [0,1,0,1,0,0|1,0,0]=3 104 B13R2.342 C1CC2=C(C=CC=C2O)C(=O)C1 9190 [0,1,0,1,0,0|1,0,0]=3 105 B13R2.342 C1CC2=C(C=CC=C2O)C(=O)C1 9869 [0,1,0,1,0,0|1,0,0]=3 106 B13R2.4857 C1=CC2=C(C(=C1)F)C(=O)OC2=O 9907 [0,1,0,1,0,0|1,0,1]=4 107 B13R2.8137 C1CC(C1)C(=O)C2=CC=CC=C2 8352 [0,1,0,1,0,0|1,0,0]=3 108 B9R1.11 CCC(=O)C1=CC=CS1 10053 [1,0,0,0,1,0|1,0,0]=3 109 B9R1.11 COC(=O)C1=CC=NN1 6618 [1,0,0,0,1,0|2,0,0]=4 110 B9R1.11 COC(=O)C1=CN=CN1 10237 [1,0,0,0,1,0|2,0,0]=4 111 B13R1.42 CCOC(=O)\C=C\c1ccccn1 P4458 [0,0,0,0,0,2|1,0,0]=3