0 B10R1.66 O=C(O)CCC1=CC=CN1 35365 [0,0,0,0,0,0|2,0,0]=2 1 B10R1.66 O=C(O)CCC1=CC=CS1 69875 [0,0,0,0,0,0|1,1,0]=2 2 B10R1.66 O=C(O)CCC1=CN=CN1 28308 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.66 O=C(O)CCC1=CN=CS1 97779 [0,0,0,0,0,0|2,1,0]=3 4 B10R1.66 O=C(O)CCC1=CNC=C1 65418 [0,0,0,0,0,0|3,0,0]=3 5 B10R1.66 O=C(O)CCC1=CNN=C1 71939 [0,0,0,0,0,0|4,0,0]=4 6 B10R1.66 O=C(O)CCC1=NC=CN1 69195 [0,0,0,0,0,0|3,0,0]=3 7 B10R1.66 O=C(O)CCC1=NC=CN1 69196 [0,0,0,0,0,0|3,0,0]=3 8 B10R1.66 O=C(O)CCC1=NC=CS1 69864 [0,0,0,0,0,0|2,1,0]=3 9 B10R1.66 O=C(O)CCN1C=CC=N1 30854 [0,0,0,0,0,0|3,0,0]=3 10 B9R1.12 CCNCC1=CC=CO1 C77903 [1,0,0,0,0,0|1,0,1]=3 11 B9R1.12 COCCN1C=CC=C1 W16108 [1,0,0,0,0,0|3,0,0]=4 12 B11R1.25 COC(=O)CCC1=CC=CN1 RB3088 [0,1,0,0,0,0|1,0,0]=2 13 B11R1.25 COC(=O)CCC1=CNC=N1 W12407 [0,1,0,0,0,0|2,0,0]=3 14 B11R1.35 C[C@H](SC1=CC=CS1)C(=O)O W16393 [0,1,0,0,0,0|2,1,0]=4 15 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O F52519 [0,1,0,0,0,0|1,1,0]=3 16 B11R1.35 N[C@@H](CC1=CN=CS1)C(=O)O D85261 [0,1,0,0,0,0|2,1,0]=4 17 B11R1.35 N[C@@H](CC1=CN=CS1)C(=O)O F53130 [0,1,0,0,0,0|2,1,0]=4 18 B11R1.75 CC1=CC=C(CCC(=O)O)O1 W18846 [0,1,0,0,0,0|1,0,0]=2 19 B11R1.75 CC1=CC=C(CCC(=O)O)S1 71574 [0,1,0,0,0,0|1,1,0]=3 20 B11R1.75 CC1=CSC(CCC(=O)O)=C1 72711 [0,1,0,0,0,0|1,1,0]=3 21 B11R1.77 N[C@@H](CC(=O)O)C1=CC=CO1 Y11316 [0,1,0,0,0,0|1,0,0]=2 22 B11R1.77 N[C@@H](CC(=O)O)C1=CC=CS1 D81679 [0,1,0,0,0,0|1,1,0]=3 23 B11R1.77 N[C@@H](CC(=O)O)C1=CC=CS1 N12535 [0,1,0,0,0,0|1,1,0]=3 24 B11R1.77 N[C@@H](CC(=O)O)C1=CSC=C1 A12829 [0,1,0,0,0,0|3,0,0]=4 25 B11R1.90 CN1N=CC=C1CCC(=O)O 78549 [0,1,0,0,0,0|3,0,0]=4 26 B9R0.2 C=CCOCCCC(=O)O W18610 [0,0,1,0,0,0|1,0,2]=4 27 B11R2.36 O=C1CCC2=C(C1)SC=N2 N13364 [0,0,0,1,0,0|2,0,0]=3 28 B9R1.13 CC(=O)CC1=CC=CS1 W16827 [0,0,0,0,1,0|0,1,0]=2 29 B9R1.13 CN(C)CC1=CC=CN1 AC2500 [0,0,0,0,1,0|3,0,0]=4 30 B9R1.13 O=C(O)CC1=CC=CN1 29609 [0,0,0,0,1,0|2,0,0]=3 31 B9R1.13 O=C(O)CC1=CC=CO1 W10208 [0,0,0,0,1,0|1,0,0]=2 32 B9R1.13 O=C(O)CC1=CC=NO1 AC1452 [0,0,0,0,1,0|2,0,0]=3 33 B9R1.13 O=C(O)CC1=CCC=C1 78226 [0,0,0,0,1,0|2,0,1]=4 34 B9R1.13 O=C(O)CC1=CN=CS1 P10574 [0,0,0,0,1,0|2,1,0]=4 35 B9R1.13 O=C(O)CC1=CNC=C1 65416 [0,0,0,0,1,0|3,0,0]=4 36 B9R1.13 O=C(O)CC1=CNC=N1 C16158 [0,0,0,0,1,0|3,0,0]=4 37 B9R1.13 O=C(O)CC1=NC=CN1 F17266 [0,0,0,0,1,0|3,0,0]=4 38 B9R1.13 O=C(O)CC1=NC=CS1 26228 [0,0,0,0,1,0|2,1,0]=4 39 B9R1.13 O=C(O)CC1=NNC=C1 71426 [0,0,0,0,1,0|3,0,0]=4 40 B9R1.13 O=C(O)CC1=NOC=C1 Y10092 [0,0,0,0,1,0|3,0,0]=4 41 B11R1.91 CC(=O)C#CC1=CC=CC=C1 F21355 [0,0,0,0,0,1|1,0,2]=4 42 B11R1.91 CC(C)CCC1=NC=CN=C1 A12502 [0,0,0,0,0,1|2,0,1]=4 43 B11R1.91 C[C@H](N)CCC1=CC=CC=C1 Y11691 [0,0,0,0,0,1|2,0,1]=4 44 B11R1.91 NC(=O)CCC1=CC=NC=C1 AC6902 [0,0,0,0,0,1|2,0,0]=3 45 B11R1.91 NC(=O)CCC1=CN=CC=C1 AC6901 [0,0,0,0,0,1|2,0,0]=3 46 B11R1.91 NC(=O)COC1=CC=CC=C1 N16863 [0,0,0,0,0,1|3,0,0]=4 47 B11R1.91 O=C(O)CCC1=CN=CN=C1 72064 [0,0,0,0,0,1|3,0,0]=4 48 B11R1.91 O=C(O)CCC1=CN=NC=C1 P17753 [0,0,0,0,0,1|3,0,0]=4 49 B11R1.91 O=C(O)CNC1=CC=NC=C1 CS1833 [0,0,0,0,0,1|3,0,0]=4 50 B11R1.91 O=C(O)COC1=CC=NC=C1 C75738 [0,0,0,0,0,1|3,0,0]=4 51 B11R1.91 O=C(O)COC1=NC=CC=C1 SC3951 [0,0,0,0,0,1|3,0,0]=4 52 B11R1.91 O=C([O-])CCC1=CC=CC=C1 A11567 [0,0,0,0,0,1|2,0,0]=3 53 B11R1.91 O=[N+]([O-])CCC1=CC=CC=C1 35117 [0,0,0,0,0,1|3,0,0]=4 54 B8R1.8 CCCC1=NNC=C1 C16284 [2,0,0,0,0,0|2,0,0]=4 55 B8R1.8 CNCC1=CC=NO1 27030 [2,0,0,0,0,0|2,0,0]=4 56 B8R1.8 NCCC1=CC=CN1 31556 [2,0,0,0,0,0|2,0,0]=4 57 B8R1.8 NCCC1=CC=CN1 F10331 [2,0,0,0,0,0|2,0,0]=4 58 B8R1.8 OCCC1=CC=CN1 AB10351 [2,0,0,0,0,0|1,0,1]=4 59 B8R1.8 OCCC1=CC=CO1 W10532 [2,0,0,0,0,0|0,0,1]=3 60 B10R1.16 CCCCC1=CC=C(Br)S1 W19333 [1,1,0,0,0,0|0,1,1]=4 61 B10R1.23 O=C(O)C(=O)C1=CC=CO1 D77791 [0,1,0,0,1,0|1,0,1]=4 62 B10R1.54 CC1=CC=C(CN(C)C)O1 T71781 [0,1,0,0,1,0|2,0,0]=4 63 B10R1.54 O=C(O)CC1=CC=C(Br)S1 79437 [0,1,0,0,1,0|1,1,0]=4 64 B12R1.21 CC(=O)CCC1=CC=C(F)C=C1 D71139 [0,1,0,0,0,1|1,0,0]=3 65 B12R1.21 CC(=O)NCC1=CC=C(F)C=C1 20599 [0,1,0,0,0,1|2,0,0]=4 66 B12R1.21 CC1=CN=C(CCC(=O)O)C=C1 72577 [0,1,0,0,0,1|2,0,0]=4 67 B12R1.21 CC1=NC=C(CCC(=O)O)C=C1 72581 [0,1,0,0,0,1|2,0,0]=4 68 B12R1.21 NC1=NC=C(CCC(=O)O)C=C1 75631 [0,1,0,0,0,1|2,0,0]=4 69 B12R1.21 O=C(O)CCC1=CC=C(S)C=C1 T72748 [0,1,0,0,0,1|2,0,0]=4 70 B12R1.21 O=C(O)CCC1=CN=C(Br)C=C1 F30869 [0,1,0,0,0,1|2,0,0]=4 71 B12R1.27 CCC(=O)NCC1=CC=CC=C1 Y13566 [0,1,0,0,0,1|2,0,0]=4 72 B12R1.27 COC(=O)CCC1=NC=CC=C1 AC5808 [0,1,0,0,0,1|1,0,0]=3 73 B12R1.27 COC(=O)NCC1=CC=CC=C1 C75727 [0,1,0,0,0,1|2,0,0]=4 74 B12R1.27 O=C(CBr)CCC1=CC=CC=C1 A11325 [0,1,0,0,0,1|1,0,0]=3 75 B12R1.43 CC(=O)[C@@H](C)CC1=CC=CC=C1 Y10616 [0,1,0,0,0,1|1,0,0]=3 76 B12R1.43 C[C@@H](CC1=NC=CC=C1)C(=O)O F14472 [0,1,0,0,0,1|2,0,0]=4 77 B12R1.43 C[C@@H](CC1=NC=CC=N1)C(=O)O W18320 [0,1,0,0,0,1|2,0,0]=4 78 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O C73515 [0,1,0,0,0,1|2,0,0]=4 79 B12R1.43 N[C@@H](CC1=CC=NC=C1)C(=O)O F16404 [0,1,0,0,0,1|2,0,0]=4 80 B12R1.43 O=C(O)[C@@H](Br)CC1=CC=CC=C1 F16780 [0,1,0,0,0,1|2,0,0]=4 81 B12R1.107 C[C@@H](CC(=O)O)C1=CC=CC=C1 AC1152 [0,1,0,0,0,1|2,0,0]=4 82 B12R1.107 C[C@@H](CC(=O)O)C1=CC=CC=C1 AC6792 [0,1,0,0,0,1|2,0,0]=4 83 B12R1.107 C[C@@H](CC(=O)O)C1=NC=CC=C1 D93591 [0,1,0,0,0,1|2,0,0]=4 84 B12R1.107 N[C@@H](CC(=O)O)C1=CC=NC=C1 Y11722 [0,1,0,0,0,1|2,0,0]=4 85 B12R1.107 N[C@@H](CC(=O)O)C1=NC=CC=C1 Y11797 [0,1,0,0,0,1|2,0,0]=4 86 B12R1.107 N[C@@H](CC(=O)O)C1=NC=CC=C1 Y11798 [0,1,0,0,0,1|2,0,0]=4 87 B12R1.125 CC(=O)NCC1=C(O)C=CC=C1 C76570 [0,1,0,0,0,1|2,0,0]=4 88 B12R1.125 CC1=C(CCC(=O)O)C=CC=N1 72353 [0,1,0,0,0,1|2,0,0]=4 89 B12R1.125 CC1=C(CCC(=O)O)C=CC=N1 97407 [0,1,0,0,0,1|2,0,0]=4 90 B12R1.125 CC1=C(CCC(=O)O)C=NC=C1 72576 [0,1,0,0,0,1|2,0,0]=4 91 B12R1.125 CC1=CC=CN=C1CCC(=O)O 72065 [0,1,0,0,0,1|2,0,0]=4 92 B12R1.226 CC(=O)SCC1=CC=CC(I)=C1 21164 [0,1,0,0,0,1|2,0,0]=4 93 B12R1.226 CC1=CC(CCC(=O)O)=CN=C1 72580 [0,1,0,0,0,1|2,0,0]=4 94 B12R1.226 CC1=CC=CC(CCC(=O)O)=N1 71538 [0,1,0,0,0,1|2,0,0]=4 95 B12R1.226 CC1=NC=CC(CCC(=O)O)=C1 72670 [0,1,0,0,0,1|2,0,0]=4 96 B12R1.226 O=C(O)CCC1=NC=CC(F)=C1 73058 [0,1,0,0,0,1|2,0,0]=4 97 B12R1.15 COC(=O)C[C@H](N)C1=CC=CS1 F20040 [0,2,0,0,0,0|0,1,0]=3 98 B12R1.108 COC(=O)[C@@H](N)CC1=CC=CO1 D80703 [0,2,0,0,0,0|0,0,0]=2 99 B12R1.353 COC(=O)CCN1N=CC=C1N AC3807 [0,2,0,0,0,0|2,0,0]=4 100 B12R1.104 N[C@@H](CC1=CC=C(Br)S1)C(=O)O 78264 [0,2,0,0,0,0|1,1,0]=4 101 B12R1.298 N#C[C@@H](CC1=CC=CS1)C(=O)O AC1588 [0,2,0,0,0,0|1,1,0]=4 102 B10R1.18 CC(=O)CC1=CN=CC=C1 28512 [0,0,1,1,0,0|1,0,1]=4 103 B10R1.61 CC(=O)C1=NC=CC=C1O 80210 [0,0,1,1,0,0|1,0,1]=4 104 B10R2.7 C1=CC2=C(CCCC2)N1 P10023 [1,0,0,1,0,0|1,0,1]=4 105 B10R2.7 C1=CC2=C(CCCC2)S1 AC8430 [1,0,0,1,0,0|0,1,1]=4 106 B10R2.7 C1=CC2=C(CCNC2)N1 32435 [1,0,0,1,0,0|2,0,0]=4 107 B10R2.7 C1=CC2=C(CCNC2)O1 31880 [1,0,0,1,0,0|1,0,0]=3 108 B10R2.71 O=C1CC2C=CC(C1)O2 P12615 [0,0,0,1,1,0|0,0,2]=4 109 B12R2.24 O=C1CC2=C(C=CC=C2)CN1 C15389 [0,0,0,1,0,1|2,0,0]=4 110 B12R2.24 O=C1CCC2=C(C=CN=C2)N1 P10564 [0,0,0,1,0,1|2,0,0]=4 111 B12R2.24 O=C1CCC2=C(C=NC=N2)C1 F52711 [0,0,0,1,0,1|1,0,0]=3 112 B12R2.24 O=C1CCC2=CC=CN=C2N1 66146 [0,0,0,1,0,1|2,0,0]=4 113 B12R2.1596 COC(=O)C1CC2C=CC1O2 D79375 [0,1,0,1,0,0|0,0,2]=4 114 B12R2.132 CC1=C2CC(=O)CCC2=NN1 D95209 [0,1,0,1,0,0|2,0,0]=4 115 B12R2.606 NC1=NC2=C(CC(=O)CC2)S1 CX1028 [0,1,0,1,0,0|2,0,0]=4 116 B8R1.7 CC(=O)C1=CC=NO1 I11392 [0,0,0,0,2,0|1,0,0]=3 117 B8R1.7 CC(=O)C1=CC=NO1 Y10704 [0,0,0,0,2,0|1,0,0]=3 118 B8R1.7 CC(=O)C1=CC=NS1 62850 [0,0,0,0,2,0|1,1,0]=4 119 B8R1.7 CC(=O)C1=CN=CS1 66660 [0,0,0,0,2,0|1,1,0]=4 120 B8R1.7 CC(=O)C1=NC=CO1 33464 [0,0,0,0,2,0|1,0,0]=3 121 B8R1.7 CC(=O)C1=NOC=C1 33729 [0,0,0,0,2,0|2,0,0]=4 122 B8R1.7 CC(C)C1=CC=CO1 81450 [0,0,0,0,2,0|1,0,1]=4 123 B8R1.7 C[C@H](N)C1=CC=CO1 Y10899 [0,0,0,0,2,0|1,0,1]=4 124 B8R1.7 C[C@H](N)C1=CC=CO1 Y12106 [0,0,0,0,2,0|1,0,1]=4 125 B8R1.7 NC(=O)C1=CC=NO1 F30843 [0,0,0,0,2,0|2,0,0]=4 126 B8R1.7 NC(=O)C1=CN=CO1 78451 [0,0,0,0,2,0|2,0,0]=4 127 B10R1.17 CCCCC1=CC=NC=C1 BL000376 [1,0,0,0,0,1|1,0,1]=4 128 B10R1.17 CNCCC1=CC=CN=C1 AR1271 [1,0,0,0,0,1|2,0,0]=4 129 B12R1.252 O=C(Cl)CCCC1=CC=CC=C1 F52615 [0,0,0,0,0,2|2,0,0]=4 130 B12R1.252 O=C(O)CCCC1=CC=NC=C1 F15138 [0,0,0,0,0,2|2,0,0]=4 131 B12R1.252 O=C(O)CCCC1=NC=CC=C1 O11098 [0,0,0,0,0,2|2,0,0]=4