0 B12R1.27 CC(CO)NCC1=CC=CC=C1 4656-1-AA [0,0,0,0,0,0|1,0,2]=3 1 B12R1.27 COC(=O)CCC1=CC=CC=C1 2723-1-38 [0,0,0,0,0,0|3,0,1]=4 2 B11R1.28 BrCCCCC1=CC=CC=C1 1700-9-Z4 [1,0,0,0,0,0|1,0,1]=3 3 B11R1.28 C#CCCCC1=CC=CC=C1 1900-1-Y0 [1,0,0,0,0,0|1,0,1]=3 4 B11R1.28 CCCCNC1=CC=CC=C1 3631-1-X4 [1,0,0,0,0,0|2,0,1]=4 5 B11R1.28 ClCCNCC1=CC=CC=C1 3731-5-X5 [1,0,0,0,0,0|2,0,1]=4 6 B11R1.28 NCCOCC1=CC=CC=C1 4756-5-X8 [1,0,0,0,0,0|2,0,1]=4 7 B11R1.28 O=C=NCCC1=CC=CC=C1 4649-1-X7 [1,0,0,0,0,0|1,0,1]=3 8 B11R1.28 OCCCCC1=CC=CC=C1 2701-1-00 [1,0,0,0,0,0|0,0,2]=3 9 B11R1.28 OCCNCC1=CC=CC=C1 4656-1-71 [1,0,0,0,0,0|1,0,2]=4 10 B11R1.28 S=C=NCCC1=CC=CC=C1 7768-1-37 [1,0,0,0,0,0|1,1,1]=4 11 B11R1.91 CC(=O)COC1=CC=CC=C1 2617-1-0W [1,0,0,0,0,0|1,0,1]=3 12 B11R1.91 CC(N)CCC1=CC=CC=C1 3630-1-X9 [1,0,0,0,0,0|1,0,0]=2 13 B11R1.91 CC(O)CCC1=CC=CC=C1 2602-1-09 [1,0,0,0,0,0|0,0,1]=2 14 B11R1.91 CN(C)CCC1=CC=CC=N1 3H32-1-N6 [1,0,0,0,0,0|2,0,1]=4 15 B11R1.91 FC(F)COC1=CC=CC=C1 2607-3-36 [1,0,0,0,0,0|3,0,0]=4 16 B11R1.91 FC(F)SCC1=CC=CC=C1 5666-3-07 [1,0,0,0,0,0|3,0,0]=4 17 B11R1.91 NC(=O)COC1=CC=CC=C1 4648-1-17 [1,0,0,0,0,0|2,0,1]=4 18 B11R1.91 NC(=O)OCC1=CC=CC=C1 4756-1-47 [1,0,0,0,0,0|2,0,1]=4 19 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 2616-5-13 [1,0,0,0,0,0|1,0,1]=3 20 B11R1.91 O=C(Cl)OCC1=CC=CC=C1 2716-5-X4 [1,0,0,0,0,0|2,0,1]=4 21 B11R1.91 O=C(O)CCC1=CC=CC=C1 2721-1-01 [1,0,0,0,0,0|1,0,1]=3 22 B11R1.91 O=C(O)CCC1=CC=CN=C1 4H21-1-XY [1,0,0,0,0,0|2,0,1]=4 23 B11R1.91 O=C(O)CCC1=CC=NC=C1 P612-A-35 [1,0,0,0,0,0|2,0,1]=4 24 B11R1.91 O=C(O)COC1=CC=CC=C1 2621-1-02 [1,0,0,0,0,0|2,0,1]=4 25 B11R1.91 OB(O)CCC1=CC=CC=C1 6760-1-W3 [1,0,0,0,0,0|2,0,1]=4 26 B13R1.351 N[C@@H](CCC1=CC=CC=C1)C(=O)O 4757-1-31 [0,1,0,0,0,0|1,0,0]=2 27 B13R1.351 N[C@H](CCC1=CC=CC=C1)C(=O)O 4757-1-32 [0,1,0,0,0,0|1,0,0]=2 28 B13R1.351 O=C(O)C(=O)CCC1=CC=CC=C1 2729-1-00 [0,1,0,0,0,0|1,0,1]=3 29 B13R1.351 O=C(O)C(=O)CCC1=CC=CC=C1 2729-1-00H [0,1,0,0,0,0|1,0,1]=3 30 B13R2.32 CC1CCC2=CC=CC=C2C1=O 2617-1-2L [0,0,0,1,0,0|0,0,0]=1 31 B13R2.57 OCC1CCC2=CC=CC=C2O1 2H10-1-X6 [0,0,0,1,0,0|1,0,2]=4 32 B13R2.57 OC[C@@H]1CC2=C(C=CC=C2)CN1 4H01-1-M3 [0,0,0,1,0,0|1,0,2]=4 33 B13R2.2383 C1=CC=C(CNC2CCC2)C=C1 3732-5-01 [0,0,0,1,0,0|2,0,1]=4 34 B11R1.40 CC(CN)OC1=CC=CC=C1 4630-5-05 [0,0,0,0,1,0|2,0,1]=4 35 B11R1.40 N[C@H](CO)CC1=CC=CC=C1 4756-1-53 [0,0,0,0,1,0|1,0,2]=4 36 B13R1.718 CC(CO)COCC1=CC=CC=C1 2707-1-09 [0,0,0,0,0,1|0,0,2]=3 37 B13R1.718 OCC(O)COCC1=CC=CC=C1 2707-1-16 [0,0,0,0,0,1|1,0,2]=4 38 B10R1.17 BrCCCC1=CC=CC=C1 1700-9-Z5 [2,0,0,0,0,0|1,0,0]=3 39 B10R1.17 BrCCOC1=CC=CC=C1 2607-9-X6 [2,0,0,0,0,0|2,0,0]=4 40 B10R1.17 CCNCC1=CC=CC=C1 3731-1-04 [2,0,0,0,0,0|1,0,0]=3 41 B10R1.17 CCNCC1=CC=CC=N1 3H31-1-3M [2,0,0,0,0,0|2,0,0]=4 42 B10R1.17 CNCCC1=CC=CC=N1 3H31-1-Q6 [2,0,0,0,0,0|2,0,0]=4 43 B10R1.17 COCSC1=CC=CC=C1 6666-1-0Q [2,0,0,0,0,0|2,0,0]=4 44 B10R1.17 ClCCSC1=CC=CC=C1 5666-5-04 [2,0,0,0,0,0|2,0,0]=4 45 B10R1.17 NCCCC1=CC=CC=C1 3H30-1-H6 [2,0,0,0,0,0|1,0,0]=3 46 B10R1.17 NCCOC1=CC=CC=C1 4656-1-Y0 [2,0,0,0,0,0|2,0,0]=4 47 B10R1.17 O=CC#CC1=CC=CC=C1 2915-1-09 [2,0,0,0,0,0|0,0,2]=4 48 B10R1.17 OCCCC1=CC=CC=N1 4H56-1-LM [2,0,0,0,0,0|1,0,1]=4 49 B10R1.17 OCCOC1=CC=CC=C1 2607-1-06 [2,0,0,0,0,0|1,0,1]=4 50 B12R1.1 CCCCCC1=CC=C(Br)C=C1 1700-9-W7 [1,1,0,0,0,0|1,0,1]=4 51 B12R1.1 CCCCCC1=CC=C(Cl)C=C1 1700-5-57 [1,1,0,0,0,0|1,0,1]=4 52 B12R1.1 CCCCCC1=CC=C(F)C=C1 1700-3-45 [1,1,0,0,0,0|1,0,1]=4 53 B12R1.1 CCCCCC1=CC=C(I)C=C1 1700-H-04 [1,1,0,0,0,0|1,0,1]=4 54 B12R1.8 BrCCCCCC1=CC=CC=C1 1700-9-09 [1,1,0,0,0,0|1,0,1]=4 55 B12R1.8 BrCCCOCC1=CC=CC=C1 2707-9-13 [1,1,0,0,0,0|1,0,1]=4 56 B12R1.8 C=CCCNCC1=CC=CC=C1 3931-1-X1 [1,1,0,0,0,0|1,0,0]=3 57 B12R1.8 CNCCCCC1=CC=CC=C1 3632-5-X2 [1,1,0,0,0,0|1,0,1]=4 58 B12R1.8 S=C=NCCCC1=CC=CC=C1 7768-1-41 [1,1,0,0,0,0|0,1,1]=4 59 B12R1.252 NC(=S)NCCC1=CC=CC=C1 7767-1-31 [1,1,0,0,0,0|1,1,0]=4 60 B12R1.252 O=C(O)CCCC1=CC=CC=C1 2621-1-X9 [1,1,0,0,0,0|0,0,0]=2 61 B12R1.252 O=C(O)CCCC1=CC=NC=C1 4H21-5-13 [1,1,0,0,0,0|1,0,0]=3 62 B12R1.252 O=C(O)CCOC1=CC=CC=C1 2621-1-Z8 [1,1,0,0,0,0|1,0,0]=3 63 B12R1.252 O=C(O)COCC1=CC=CC=C1 2721-1-97 [1,1,0,0,0,0|1,0,0]=3 64 B12R1.252 O=C(O)C\C=C\C1=CC=CC=C1 2621-1-1R [1,1,0,0,0,0|0,0,2]=4 65 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 2620-1-X5 [1,1,0,0,0,0|0,0,1]=3 66 B12R1.21 CC(=O)CSC1=CC=C(C)C=C1 6666-1-X7 [1,1,0,0,0,0|1,0,1]=4 67 B12R1.21 CC(=O)CSC1=CC=C(Cl)C=C1 6666-5-01 [1,1,0,0,0,0|1,0,1]=4 68 B12R1.21 CC(=O)CSC1=CC=C(F)C=C1 6666-3-X3 [1,1,0,0,0,0|1,0,1]=4 69 B12R1.21 CC1=CC=C(CCC(=O)O)C=C1 2721-1-42 [1,1,0,0,0,0|1,0,1]=4 70 B12R1.21 CN(C)CCC1=CC=C(N)C=C1 3632-1-0M [1,1,0,0,0,0|1,0,1]=4 71 B12R1.21 NC1=CC=C(CCC(=O)O)C=C1 4757-1-06 [1,1,0,0,0,0|1,0,1]=4 72 B12R1.21 O=C(O)CCC1=CC=C(Br)C=C1 2721-9-07 [1,1,0,0,0,0|1,0,1]=4 73 B12R1.21 O=C(O)CCC1=CC=C(Cl)C=C1 2721-5-06 [1,1,0,0,0,0|1,0,1]=4 74 B12R1.21 O=C(O)CCC1=CC=C(F)C=C1 2721-3-14 [1,1,0,0,0,0|1,0,1]=4 75 B12R1.21 O=C(O)CCC1=CC=C(I)C=C1 2721-H-X2 [1,1,0,0,0,0|1,0,1]=4 76 B12R1.21 O=C(O)CCC1=CC=C(O)C=C1 2729-1-X5 [1,1,0,0,0,0|1,0,1]=4 77 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O 4757-1-R0 [1,1,0,0,0,0|1,0,1]=4 78 B12R1.107 CC(=O)CC(=O)C1=CC=CC=C1 2618-1-X5 [1,1,0,0,0,0|0,0,2]=4 79 B12R1.107 CC(CC(=O)O)C1=CC=CC=C1 2621-1-2X [1,1,0,0,0,0|1,0,1]=4 80 B12R1.107 CN(C)CC(N)C1=CC=CC=C1 3732-1-X7 [1,1,0,0,0,0|1,0,1]=4 81 B12R1.107 NC(CC(=O)O)C1=CC=CC=C1 4657-1-29 [1,1,0,0,0,0|1,0,1]=4 82 B12R1.125 CC1=CC=CC=C1CCC(=O)O 2721-1-41 [1,1,0,0,0,0|1,0,1]=4 83 B12R1.125 O=C(O)CCC1=CC=CC=C1Br 2721-9-05 [1,1,0,0,0,0|1,0,1]=4 84 B12R1.125 O=C(O)CCC1=CC=CC=C1Cl 2721-5-05 [1,1,0,0,0,0|1,0,1]=4 85 B12R1.125 O=C(O)CCC1=CC=CC=C1F 2721-3-12 [1,1,0,0,0,0|1,0,1]=4 86 B12R1.125 O=C(O)CCC1=CC=CC=C1O 2729-1-16 [1,1,0,0,0,0|1,0,1]=4 87 B12R1.226 CC1=CC=CC(CCC(=O)O)=C1 2721-1-03 [1,1,0,0,0,0|1,0,1]=4 88 B12R1.226 NC1=CC=CC(CCC(=O)O)=C1 4657-1-Z7 [1,1,0,0,0,0|1,0,1]=4 89 B12R1.226 O=C(O)CCC1=CC(F)=CC=C1 2721-3-13 [1,1,0,0,0,0|1,0,1]=4 90 B12R1.226 O=C(O)CCC1=CC=CC(Br)=C1 2721-9-06 [1,1,0,0,0,0|1,0,1]=4 91 B12R1.226 O=C(O)CCC1=CC=CC(Cl)=C1 2721-5-Y0 [1,1,0,0,0,0|1,0,1]=4 92 B12R1.226 O=C(O)CCC1=CC=CC(I)=C1 2721-H-05 [1,1,0,0,0,0|1,0,1]=4 93 B12R1.226 O=C(O)CCC1=CC=CC(O)=C1 2729-1-17 [1,1,0,0,0,0|1,0,1]=4 94 B14R1.292 C#CC(C)(C)COCC1=CC=CC=C1 2607-1-16 [0,1,0,0,0,1|1,0,1]=4 95 B14R1.6449 NC(COCC1=CC=CC=C1)C(=O)O 4757-1-01 [0,1,0,0,0,1|1,0,0]=3 96 B14R1.4194 O=C(O)[C@H](CO)NCC1=CC=CC=C1 4H57-1-09 [0,2,0,0,0,0|1,0,0]=3 97 B12R2.2 C1=CC=C(C2CCCN2)C=C1 P911-A-43 [1,0,0,1,0,0|1,0,1]=4 98 B12R2.1081 N[C@H]1CCCC2=CC=CC=C21 3730-1-S1 [1,0,0,1,0,0|1,0,1]=4 99 B12R2.1081 O=C1CCCC2=C1C=CC=C2 2717-1-03 [1,0,0,1,0,0|0,0,0]=2 100 B12R2.1081 O=C1CCCC2=C1N=CC=C2 4H17-1-15 [1,0,0,1,0,0|1,0,0]=3 101 B12R2.1081 O=C1CCOC2=CC=CC=C12 2H17-1-07 [1,0,0,1,0,0|1,0,0]=3 102 B12R2.1081 O=C1NCCC2=CC=CC=C12 4H48-1-KU [1,0,0,1,0,0|1,0,0]=3 103 B12R2.1081 O=C1OCCC2=CC=CC=C12 2H25-1-2D [1,0,0,1,0,0|1,0,0]=3 104 B12R2.1081 OC1CCCC2=CC=CC=C21 2702-1-00 [1,0,0,1,0,0|0,0,2]=4 105 B12R2.22 O=C1CC(C2=CC=CC=C2)C1 2717-1-Z2 [1,0,0,1,0,0|0,0,1]=3 106 B12R2.24 O=C1CCC2=C(C=CC=C2)C1 2617-1-2B [1,0,0,1,0,0|0,0,1]=3 107 B12R2.24 O=C1CCC2=CC=CC=C2N1 4H48-1-T2 [1,0,0,1,0,0|1,0,1]=4 108 B12R2.24 OC1CCC2=CC=CC=C2C1 2602-1-08 [1,0,0,1,0,0|0,0,1]=3 109 B12R2.2403 CC1(C)CNC2=CC=CC=C21 3H31-1-R3 [1,0,0,1,0,0|1,0,1]=4 110 B12R2.18 CC1CC2=CC=CC=C2C1=O 2717-1-19 [0,0,0,1,1,0|0,0,0]=2 111 B14R2.6175 CC1(C)CCC2=CC=CC=C2C1=O 2617-1-55 [0,1,0,1,0,0|0,0,0]=2 112 B14R2.781 O=C(O)C1CC2=CC=CC=C2CN1 4H21-1-1C [0,1,0,1,0,0|1,0,0]=3 113 B14R2.781 O=C(O)C1COC2=CC=CC=C2O1 2H21-1-00 [0,1,0,1,0,0|2,0,0]=4 114 B10R1.18 CC(=O)CC1=CC=NC=C1 4H17-1-61 [1,0,0,0,1,0|1,0,1]=4 115 B10R1.18 CC(=O)OC1=CC=CC=C1 2623-1-Y3 [1,0,0,0,1,0|1,0,1]=4 116 B10R1.18 CC(C)CC1=CC=CC=C1 1700-1-X0 [1,0,0,0,1,0|0,0,1]=3 117 B10R1.18 CC(C)OC1=CC=CC=C1 2607-1-10 [1,0,0,0,1,0|1,0,1]=4 118 B10R1.18 CC(C)SC1=CC=CC=C1 5666-1-X2 [1,0,0,0,1,0|1,0,1]=4 119 B10R1.18 CN(C)CC1=CC=CC=C1 3632-1-07 [1,0,0,0,1,0|1,0,1]=4 120 B10R1.18 NC(=O)CC1=CC=CC=C1 4748-1-X7 [1,0,0,0,1,0|1,0,1]=4 121 B10R1.18 O=C(Cl)CC1=CC=CC=C1 2716-5-04 [1,0,0,0,1,0|1,0,1]=4 122 B10R1.18 O=S([O-])CC1=CC=CC=C1 6665-1-00 [1,0,0,0,1,0|2,0,0]=4 123 B10R1.18 O=[N+]([O-])CC1=CC=CC=C1 4654-1-9H [1,0,0,0,1,0|2,0,0]=4 124 B10R1.15 CC(CN)C1=CC=CC=C1 3730-1-Z4 [0,0,0,0,2,0|1,0,1]=4 125 B10R1.15 CN(C=O)C1=CC=CC=C1 4648-1-01 [0,0,0,0,2,0|1,0,0]=3 126 B10R1.15 C[C@H](NO)C1=CC=CC=C1 4647-1-S0 [0,0,0,0,2,0|1,0,1]=4 127 B10R1.15 [C@H](C)(CN)C1=CC=CC=C1 3730-1-Y2 [0,0,0,0,2,0|1,0,1]=4