0 B13R1.42 CCOC(=O)C#CC1=CC=CC=C1 21626 [0,0,0,0,0,0|0,0,2]=2 1 B13R1.42 CNCC(=O)OCC1=CC=CC=C1 06368 [0,0,0,0,0,0|3,0,0]=3 2 B13R1.42 NCCC(=O)OCC1=CC=CC=C1 03268 [0,0,0,0,0,0|3,0,0]=3 3 B12R1.8 CNCCCCC1=CC=CC=C1 23811 [1,0,0,0,0,0|2,0,1]=4 4 B12R1.8 ClCCCCCC1=CC=CC=C1 22329 [1,0,0,0,0,0|2,0,1]=4 5 B12R1.27 COC(=O)\C=C\C1=CC=CC=C1 30865 [1,0,0,0,0,0|0,0,2]=3 6 B12R1.27 NCC(=O)OCC1=CC=CC=C1 03071 [1,0,0,0,0,0|2,0,0]=3 7 B12R1.27 NCC(=O)OCC1=CC=CC=C1 03352 [1,0,0,0,0,0|2,0,0]=3 8 B12R1.27 NNC(=O)OCC1=CC=CC=C1 05288 [1,0,0,0,0,0|3,0,0]=4 9 B12R1.27 O=C(NO)OCC1=CC=CC=C1 31324 [1,0,0,0,0,0|3,0,0]=4 10 B14R1.29 CCOC(=O)CC(=O)C1=CC=NC=C1 27905 [0,1,0,0,0,0|1,0,1]=3 11 B14R1.29 CCOC(=O)CC(=O)C1=CN=CC=N1 20704 [0,1,0,0,0,0|2,0,1]=4 12 B14R1.60 CCOC(=O)[C@@H](N)CC1=CC=CC=C1 03120 [0,1,0,0,0,0|0,0,0]=1 13 B14R1.60 CCOC(=O)[C@H](N)CC1=CC=CC=C1 12384 [0,1,0,0,0,0|0,0,0]=1 14 B14R1.156 NCCCC(=O)OCC1=CC=CC=C1 14954 [0,1,0,0,0,0|2,0,0]=3 15 B14R1.156 NCCNC(=O)OCC1=CC=CC=C1 11711 [0,1,0,0,0,0|2,0,0]=3 16 B14R1.156 O=C(NCCO)OCC1=CC=CC=C1 06685 [0,1,0,0,0,0|2,0,0]=3 17 B14R1.756 NC(CO)C(=O)OCC1=CC=CC=C1 12029 [0,1,0,0,0,0|3,0,0]=4 18 B14R1.756 N[C@@H](CO)C(=O)OCC1=CC=CC=C1 06692 [0,1,0,0,0,0|3,0,0]=4 19 B14R1.756 N[C@H](CO)C(=O)OCC1=CC=CC=C1 12431 [0,1,0,0,0,0|3,0,0]=4 20 B14R2.21 O=C1CCCC(C2=CC=CC=C2)C1 18038 [0,0,0,1,0,0|1,0,0]=2 21 B14R2.101 C1=CC=C(CCC2CCCN2)C=C1 23329 [0,0,0,1,0,0|2,0,1]=4 22 B12R1.32 CCOC(=O)CC1=CC=CC=C1 27212 [0,0,0,0,1,0|0,0,0]=1 23 B14R1.520 CCOC(=O)CCCC1=CC=CC=C1 23245 [0,0,0,0,0,1|0,0,0]=1 24 B14R1.520 CCOC(=O)CNCC1=CC=CC=C1 24545 [0,0,0,0,0,1|0,0,0]=1 25 B14R1.520 CCOC(=O)\C=C/CC1=CC=CC=C1 24380 [0,0,0,0,0,1|0,0,1]=2 26 B14R1.520 CCOC(=O)\C=C\CC1=CC=CC=C1 24287 [0,0,0,0,0,1|0,0,1]=2 27 B11R1.28 CNCCCC1=CC=CC=C1 23460 [2,0,0,0,0,0|1,0,1]=4 28 B11R1.91 CC(=O)NCC1=CC=CC=C1 24146 [2,0,0,0,0,0|1,0,0]=3 29 B11R1.91 CC(=O)OCC1=CC=CC=C1 27188 [2,0,0,0,0,0|1,0,0]=3 30 B11R1.91 NC(=O)OCC1=CC=CC=C1 27153 [2,0,0,0,0,0|2,0,0]=4 31 B11R1.91 O=C(O)C#CC1=CC=CC=C1 22061 [2,0,0,0,0,0|0,0,2]=4 32 B11R1.91 O=C(O)CCC1=CC=CC=C1 25774 [2,0,0,0,0,0|0,0,0]=2 33 B11R1.91 O=C(O)CNC1=CC=CC=C1 03076 [2,0,0,0,0,0|1,0,0]=3 34 B11R1.91 O=C(O)\C=C\C1=CC=CC=C1 01532 [2,0,0,0,0,0|0,0,2]=4 35 B11R1.91 O=C([O-])COC1=CC=CC=C1 01413 [2,0,0,0,0,0|1,0,1]=4 36 B13R1.28 ClCCCCCCC1=CC=CC=C1 22593 [1,1,0,0,0,0|1,0,1]=4 37 B13R1.11 COC(=O)CC(=O)C1=CC=NC=C1 25015 [1,1,0,0,0,0|1,0,1]=4 38 B13R1.14 COC(=O)CCC1=CC=C(O)C=C1 10593 [1,1,0,0,0,0|0,0,0]=2 39 B13R1.14 COC(=O)\C=C\C1=CC=C(F)C=C1 23274 [1,1,0,0,0,0|0,0,2]=4 40 B13R1.14 NNC(=O)CCC1=CC=C(O)C=C1 23169 [1,1,0,0,0,0|2,0,0]=4 41 B13R1.135 COC(=O)C(N)CC1=CC=CC=C1 08463 [1,1,0,0,0,0|0,0,0]=2 42 B13R1.135 COC(=O)[C@@H](N)CC1=CC=CC=C1 03121 [1,1,0,0,0,0|0,0,0]=2 43 B13R1.135 COC(=O)[C@@H](O)CC1=CC=CC=C1 09428 [1,1,0,0,0,0|0,0,0]=2 44 B13R1.135 COC(=O)[C@H](N)CC1=CC=CC=C1 03122 [1,1,0,0,0,0|0,0,0]=2 45 B13R1.135 COC(=O)[C@H](N)CC1=CC=CN=C1 14922 [1,1,0,0,0,0|1,0,0]=3 46 B13R1.135 NNC(=O)[C@@H](N)CC1=CC=CC=C1 06681 [1,1,0,0,0,0|2,0,0]=4 47 B13R1.135 N[C@@H](CC1=CC=CC=C1)C(=O)CCl 06177 [1,1,0,0,0,0|1,0,0]=3 48 B13R1.351 CC(N)C(=O)OCC1=CC=CC=C1 06027 [1,1,0,0,0,0|1,0,0]=3 49 B13R1.351 C[C@@H](N)C(=O)OCC1=CC=CC=C1 03013 [1,1,0,0,0,0|1,0,0]=3 50 B13R1.351 C[C@H](N)C(=O)OCC1=CC=CC=C1 03012 [1,1,0,0,0,0|1,0,0]=3 51 B13R1.351 C[C@H](N)C(=O)OCC1=CC=CC=C1 03673 [1,1,0,0,0,0|1,0,0]=3 52 B13R1.528 COC(=O)\C=C\C1=CC=CC=C1Cl 23862 [1,1,0,0,0,0|0,0,2]=4 53 B13R1.19 CCOC(=O)CC1=CC=C(Br)C=C1 27403 [0,1,0,0,1,0|0,0,0]=2 54 B13R1.19 CCOC(=O)CC1=CC=C(F)C=C1 23805 [0,1,0,0,1,0|0,0,0]=2 55 B13R1.20 CCOC(=O)CC1=CC(O)=CC=C1 29024 [0,1,0,0,1,0|0,0,0]=2 56 B13R1.47 CCOC(=O)[C@@H](N)C1=CC=CC=C1 11690 [0,1,0,0,1,0|0,0,0]=2 57 B13R1.47 CCOC(=O)[C@H](N)C1=CC=CC=C1 11671 [0,1,0,0,1,0|0,0,0]=2 58 B13R1.33 CCOC(=O)CC(=O)C1=CC=CO1 17165 [0,1,0,0,1,0|1,0,1]=4 59 B13R1.66 CCOC(=O)[C@@H](N)CC1=CNC=N1 06084 [0,1,0,0,1,0|2,0,0]=4 60 B15R1.826 CCOC(=O)[C@@H](N)CCC1=CC=CC=C1 12065 [0,1,0,0,0,1|0,0,0]=2 61 B15R1.23 CCOC(=O)CC(=O)C1=CC=C(F)C=C1 28680 [0,2,0,0,0,0|0,0,1]=3 62 B15R1.10389 CCOC(=O)COC1=CC(CBr)=CC=C1 29205 [0,2,0,0,0,0|1,0,0]=3 63 B15R1.48 CCOC(=O)C(N)CC1=CC=C(O)C=C1 06614 [0,2,0,0,0,0|0,0,0]=2 64 B15R1.48 CCOC(=O)[C@@H](N)CC1=CC=C(F)C=C1 07045 [0,2,0,0,0,0|0,0,0]=2 65 B15R1.48 CCOC(=O)[C@@H](N)CC1=CC=C(O)C=C1 03158 [0,2,0,0,0,0|0,0,0]=2 66 B15R1.48 CCOC(=O)[C@@H](N)CC1=CC=C(O)C=C1 11704 [0,2,0,0,0,0|0,0,0]=2 67 B15R1.48 CCOC(=O)[C@H](N)CC1=CC=C(O)C=C1 12386 [0,2,0,0,0,0|0,0,0]=2 68 B15R1.551 C=CCOC(=O)[C@@H](N)CC1=CC=CC=C1 04441 [0,2,0,0,0,0|0,0,1]=3 69 B15R1.551 C=CCOC(=O)[C@@H](N)CC1=CC=CC=C1 31645 [0,2,0,0,0,0|0,0,1]=3 70 B15R1.78 NCCCCC(=O)OCC1=CC=CC=C1 07008 [0,2,0,0,0,0|2,0,0]=4 71 B15R1.78 NCCCNC(=O)OCC1=CC=CC=C1 11712 [0,2,0,0,0,0|2,0,0]=4 72 B15R1.741 C[C@@H](CO)NC(=O)OCC1=CC=CC=C1 06677 [0,2,0,0,0,0|2,0,0]=4 73 B15R1.741 C[C@H](CO)NC(=O)OCC1=CC=CC=C1 16628 [0,2,0,0,0,0|2,0,0]=4 74 B15R1.768 CCOC(=O)COC1=C(CCl)C=CN=C1 26420 [0,2,0,0,0,0|2,0,0]=4 75 B15R1.3678 CC(C)[C@@H](N)C(=O)OCC1=CC=CC=C1 06013 [0,2,0,0,0,0|2,0,0]=4 76 B15R1.3678 CC(C)[C@H](N)C(=O)OCC1=CC=CC=C1 03167 [0,2,0,0,0,0|2,0,0]=4 77 B15R1.3678 CC(C)[C@H](N)C(=O)OCC1=CC=CC=C1 03444 [0,2,0,0,0,0|2,0,0]=4 78 B15R1.3678 C[C@@H](O)[C@H](N)C(=O)OCC1=CC=CC=C1 03144 [0,2,0,0,0,0|2,0,0]=4 79 B15R1.3678 C[C@H](O)[C@@H](N)C(=O)OCC1=CC=CC=C1 06010 [0,2,0,0,0,0|2,0,0]=4 80 B13R2.3 C1=CC=C(C2CCCNC2)C=C1 17152 [1,0,0,1,0,0|2,0,0]=4 81 B13R2.3 C1=CC=C(C2CCCNC2)C=C1 23493 [1,0,0,1,0,0|2,0,0]=4 82 B13R2.3 C1=CC=C(C2CCNCC2)C=C1 23412 [1,0,0,1,0,0|1,0,1]=4 83 B13R2.64 C1=CC=C(CC2CCCN2)C=C1 23328 [1,0,0,1,0,0|2,0,0]=4 84 B13R2.64 C1=CC=C(CC2CCNC2)C=C1 23442 [1,0,0,1,0,0|1,0,1]=4 85 B13R2.10 O=C1N[C@@H](C2=CC=CC=C2)CO1 16615 [1,0,0,1,0,0|1,0,0]=3 86 B13R2.10 O=C1N[C@H](C2=CC=CC=C2)CO1 16578 [1,0,0,1,0,0|1,0,0]=3 87 B13R2.32 CN1C(=O)COC2=C1C=CC=C2 28361 [1,0,0,1,0,0|2,0,0]=4 88 B13R2.163 O=C1CCCC2=CC=CC=C2N1 17373 [0,0,0,1,1,0|2,0,0]=4 89 B13R2.328 O=C1CC2=C(C=CC=C2)C(=O)O1 27088 [0,0,0,1,1,0|1,0,1]=4 90 B15R2.31 O=C1CCCN(CC2=CC=CC=C2)C1 28057 [0,0,0,1,0,1|1,0,0]=3 91 B15R2.73 CCOC(=O)C1=CNC2=C1C=CC=C2 21525 [0,0,0,1,0,1|0,0,2]=4 92 B15R2.73 CCOC(=O)C1=NNC2=C1C=CC=C2 24724 [0,0,0,1,0,1|1,0,1]=4 93 B15R2.1356 CCOC(=O)C1=CC2=C(C=CC=C2)N1 21998 [0,1,0,1,0,0|0,0,2]=4 94 B15R2.1356 CCOC(=O)C1=NC2=C(C=CC=C2)N1 26126 [0,1,0,1,0,0|1,0,1]=4 95 B15R2.1356 CCOC(=O)C1=NC2=C(C=CC=C2)S1 24695 [0,1,0,1,0,0|1,0,1]=4 96 B15R2.327 CC1(C)OC(=O)N[C@@H]1C2=CC=CC=C2 29807 [0,1,0,1,0,0|1,0,0]=3 97 B15R2.327 CC1(C)OC(=O)N[C@H]1C2=CC=CC=C2 29806 [0,1,0,1,0,0|1,0,0]=3 98 B11R1.40 COC(=O)CC1=CC=CC=C1 27176 [1,0,0,0,1,0|0,0,0]=2 99 B11R1.16 CCOC(=N)C1=CC=NC=C1 26199 [0,0,0,0,2,0|2,0,0]=4 100 B11R1.16 CCOC(=O)C1=CC=CN=C1 27050 [0,0,0,0,2,0|1,0,0]=3 101 B11R1.16 CCOC(=O)C1=CC=NC=C1 27059 [0,0,0,0,2,0|1,0,0]=3 102 B11R1.16 CCOC(=O)C1=NC=CC=C1 27024 [0,0,0,0,2,0|1,0,0]=3 103 B11R1.16 CCOC(=O)C1=NC=CN=C1 28399 [0,0,0,0,2,0|2,0,0]=4 104 B11R1.16 O=C(CCCl)C1=CC=CC=C1 26765 [0,0,0,0,2,0|2,0,0]=4 105 B11R1.16 O=C(OCCl)C1=CC=CC=C1 19364 [0,0,0,0,2,0|1,0,0]=3