0 B7R0.4 CCCOCC(=O)O BBL008506 [0,0,0,0,0,0|1,0,3]=4 1 B7R0.4 CCC\C=C/C(=O)O BBL029832 [0,0,0,0,0,0|0,0,2]=2 2 B7R0.4 C\C=C\C=C/C(=O)O BBL011617 [0,0,0,0,0,0|0,0,0]=0 3 B6R0.4 C=CCCC(=O)O BBL027458 [1,0,0,0,0,0|0,0,2]=3 4 B6R0.4 C=CCNC(N)=O BBL011340 [1,0,0,0,0,0|2,0,1]=4 5 B6R0.4 C=CCOC(=O)Cl BBL011109 [1,0,0,0,0,0|2,0,1]=4 6 B8R0.5 CCOC(=O)CC(=O)O BBL011139 [0,1,0,0,0,0|1,0,2]=4 7 B8R0.7 CCCS\C=C/C(=O)[O-] BBL033998 [0,1,0,0,0,0|0,0,3]=4 8 B8R0.28 CC(=O)CCC=C(C)C BBL027733 [0,1,0,0,0,0|1,0,2]=4 9 B8R1.1 CC1=CC=C(C=O)N1 BBL011859 [0,0,0,1,0,0|3,0,0]=4 10 B8R1.1 O=CC1=CC=C(Br)S1 BBL012655 [0,0,0,1,0,0|2,1,0]=4 11 B8R1.1 O=CC1=CC=C(Cl)S1 BBL037784 [0,0,0,1,0,0|2,1,0]=4 12 B8R1.4 CC1=CC(C)=NC=C1 BBL027575 [0,0,0,1,0,0|3,0,0]=4 13 B8R1.4 CC1=CC=CC(C)=N1 BBL013176 [0,0,0,1,0,0|2,0,0]=3 14 B8R1.4 NC1=CC(S)=CC=C1 BBL027659 [0,0,0,1,0,0|2,1,0]=4 15 B8R1.4 NC1=CC=CC(N)=N1 BBL011548 [0,0,0,1,0,0|3,0,0]=4 16 B8R1.4 [O-][N+]1=CC=CC(O)=C1 BBL027566 [0,0,0,1,0,0|3,0,0]=4 17 B8R1.7 CC(=O)C1=CC=CN1 BBL010104 [0,0,0,1,0,0|2,0,0]=3 18 B8R1.7 O=C(Cl)C1=CC=CS1 BBL011388 [0,0,0,1,0,0|2,0,0]=3 19 B8R1.7 O=C(O)C1=CC=CO1 BBL009679 [0,0,0,1,0,0|1,0,0]=2 20 B8R1.7 O=C(O)C1=CNN=C1 BBL104304 [0,0,0,1,0,0|2,0,1]=4 21 B8R1.7 O=C(O)C1=COC=C1 BBL025800 [0,0,0,1,0,0|1,0,1]=3 22 B8R1.7 O=C(O)C1=CSN=N1 BBL010216 [0,0,0,1,0,0|3,0,0]=4 23 B8R1.7 O=C(O)C1=NN=CN1 BBL033501 [0,0,0,1,0,0|3,0,0]=4 24 B5R0.1 C=COC(C)=O BBL036266 [2,0,0,0,0,0|2,0,0]=4 25 B5R0.1 CNCC(=O)O BBL009707 [2,0,0,0,0,0|1,0,1]=4 26 B5R0.1 C\C=C\C(=O)Cl BBL011366 [2,0,0,0,0,0|1,0,0]=3 27 B5R0.1 C\C=C\C(=O)O BBL027395 [2,0,0,0,0,0|0,0,0]=2 28 B7R0.3 COC(=O)\C=C\CBr BBL011112 [1,1,0,0,0,0|1,0,1]=4 29 B7R0.3 CO\C=C\C(=O)OC BBL028237 [1,1,0,0,0,0|1,0,0]=3 30 B7R0.5 CCNC(=O)C(=O)O BBL005118 [1,1,0,0,0,0|1,0,1]=4 31 B7R0.6 CC(=O)CCC(=O)O BBL027404 [1,1,0,0,0,0|0,0,2]=4 32 B7R0.6 CC(=O)NCC(=O)O BBL020087 [1,1,0,0,0,0|1,0,1]=4 33 B7R0.6 CC(=O)\C=C\C(C)C BBL027791 [1,1,0,0,0,0|1,0,1]=4 34 B7R0.6 CC(=O)\C=C\N(C)C BBL028273 [1,1,0,0,0,0|2,0,0]=4 35 B9R0.53 C\C(=C/C(=O)O)CC(=O)O BBL029414 [0,2,0,0,0,0|1,0,1]=4 36 B9R0.1 C\C=C(C)\C=C\C=C(C)C BBL027750 [0,2,0,0,0,0|2,0,0]=4 37 B9R0.55 O=C(O)\C=C\C=C\C(=O)O BBL027396 [0,2,0,0,0,0|0,0,1]=3 38 B7R1.3 BrC1=CC=CC=N1 BBL027568 [1,0,0,1,0,0|2,0,0]=4 39 B7R1.3 ClC1=NC=CC=C1 BBL027569 [1,0,0,1,0,0|2,0,0]=4 40 B7R1.3 FC1=CC=CC=N1 BBL010032 [1,0,0,1,0,0|2,0,0]=4 41 B7R1.3 NC1=CC=CC=N1 BBL011573 [1,0,0,1,0,0|2,0,0]=4 42 B7R1.3 OC1=CC=NC=C1 BBL022970 [1,0,0,1,0,0|2,0,0]=4 43 B7R1.3 OC1=CN=CC=C1 BBL010946 [1,0,0,1,0,0|2,0,0]=4 44 B7R1.3 OC1=NC=CC=C1 BBL027571 [1,0,0,1,0,0|1,0,0]=3 45 B7R1.1 NCC1=CC=CO1 BBL011620 [1,0,0,1,0,0|1,0,1]=4 46 B7R1.1 O=CC1=CN=CN1 BBL029981 [1,0,0,1,0,0|2,0,0]=4 47 B7R1.1 O=CC1=CSC=C1 BBL012656 [1,0,0,1,0,0|1,0,1]=4 48 B7R1.24 C1=CC=CCC=C1 BBL027452 [1,0,0,1,0,0|1,0,0]=3 49 B9R1.13 O=C(Cl)CC1=CC=CS1 BBL027527 [0,1,0,1,0,0|2,0,0]=4 50 B9R1.13 O=C(O)CC1=CSC=C1 BBL025878 [0,1,0,1,0,0|0,0,2]=4 51 B9R1.13 O=C(O)CN1C=CC=N1 BBL008568 [0,1,0,1,0,0|1,0,1]=4 52 B9R1.34 CC1=CC(O)=CC(=O)O1 BBL008420 [0,1,0,1,0,0|0,0,0]=2 53 B9R1.34 CC1=CC(O)=CC(O)=C1 BBL027377 [0,1,0,1,0,0|1,0,0]=3 54 B9R1.34 CC1=NC(N)=CC(=O)N1 BBL012601 [0,1,0,1,0,0|2,0,0]=4 55 B9R1.34 OC1=CC(O)=CC(O)=C1 BBL018701 [0,1,0,1,0,0|2,0,0]=4 56 B9R1.41 CC(=O)C1=CC=NN1C BBL030287 [0,1,0,1,0,0|2,0,0]=4 57 B9R1.41 CC1=NNC=C1C(=O)O BBL011874 [0,1,0,1,0,0|1,0,0]=3 58 B9R1.41 CC1=NNN=C1C(=O)O BBL030286 [0,1,0,1,0,0|2,0,0]=4 59 B9R1.41 CC1=NON=C1C(=O)O BBL028634 [0,1,0,1,0,0|2,0,0]=4 60 B9R1.41 CN1N=CC=C1C(=O)Cl BBL037395 [0,1,0,1,0,0|2,0,0]=4 61 B9R1.41 NC(=O)C1=C(N)SC=C1 BBL013529 [0,1,0,1,0,0|2,0,0]=4 62 B9R1.41 NC1=C(C(=O)O)C=NN1 BBL018009 [0,1,0,1,0,0|2,0,0]=4 63 B9R1.41 O=C(O)C1=C(I)C=NN1 BBL016065 [0,1,0,1,0,0|2,0,0]=4 64 B9R1.1 CSC1=CC=C(O)C=C1 BBL104214 [0,1,0,1,0,0|2,0,0]=4 65 B9R1.2 BrCC1=CC(Br)=CC=C1 BBL019514 [0,1,0,1,0,0|2,0,0]=4 66 B9R1.2 CC1=CC=CC(NN)=C1 BBL012136 [0,1,0,1,0,0|2,0,0]=4 67 B9R1.2 ClCC1=CC=CC(Br)=C1 BBL027952 [0,1,0,1,0,0|2,0,0]=4 68 B9R1.2 NC1=CC(CO)=CC=C1 BBL003537 [0,1,0,1,0,0|2,0,0]=4 69 B9R1.2 NCC1=CC(N)=CC=C1 BBL011549 [0,1,0,1,0,0|2,0,0]=4 70 B9R1.2 O=CC1=NC(Br)=CC=C1 BBL011062 [0,1,0,1,0,0|2,0,0]=4 71 B9R1.3 CC1=C(O)C(=O)C=CO1 BBL011669 [0,1,0,1,0,0|1,0,0]=3 72 B9R1.3 CC1=CC=CC(C)=C1O BBL011609 [0,1,0,1,0,0|1,0,0]=3 73 B9R1.3 CC1=CC=CC(N)=C1O BBL000343 [0,1,0,1,0,0|1,0,0]=3 74 B9R1.3 NC1=CC=CC(Cl)=C1O BBL025753 [0,1,0,1,0,0|2,0,0]=4 75 B9R1.3 OC1=CC=CC(O)=C1O BBL011607 [0,1,0,1,0,0|1,0,1]=4 76 B9R1.11 CCC(=O)C1=CC=CS1 BBL037420 [0,1,0,1,0,0|2,0,0]=4 77 B9R1.11 C\C(=N/O)C1=CC=CO1 BBL039597 [0,1,0,1,0,0|2,0,0]=4 78 B9R1.11 NNC(=O)C1=CC=CS1 BBL104270 [0,1,0,1,0,0|2,0,0]=4 79 B9R1.11 N\C(=N/O)C1=CC=CS1 BBL009345 [0,1,0,1,0,0|2,0,0]=4 80 B9R1.21 CCC1=CC=C(C=O)S1 BBL040916 [0,1,0,1,0,0|0,1,1]=4 81 B9R1.6 CC(=O)C1=NC=CN=C1 BBL037027 [0,1,0,1,0,0|2,0,0]=4 82 B9R1.6 O=C(Cl)C1=CC=CN=C1 BBL012969 [0,1,0,1,0,0|1,0,1]=4 83 B9R1.6 O=C(O)C1=CC=CN=C1 BBL037343 [0,1,0,1,0,0|0,0,1]=3 84 B9R1.6 O=C([O-])C1=NC=CC=C1 BBL033863 [0,1,0,1,0,0|0,0,2]=4 85 B9R1.6 [NH+]1=C(C(=O)Cl)C=CC=C1 BBL035642 [0,1,0,1,0,0|1,0,1]=4 86 B9R1.35 CC(=O)C1=CC(Br)=CS1 BBL104318 [0,1,0,1,0,0|2,0,0]=4 87 B9R1.35 CC(=O)C1=CC=C(C)O1 BBL027428 [0,1,0,1,0,0|1,0,0]=3 88 B9R1.35 CC(=O)C1=NN(C)C=C1 BBL039361 [0,1,0,1,0,0|2,0,0]=4 89 B9R1.35 CC1=CC(C(=O)Cl)=CS1 BBL014946 [0,1,0,1,0,0|2,0,0]=4 90 B9R1.35 CC1=CC(C(=O)O)=NO1 BBL015822 [0,1,0,1,0,0|2,0,0]=4 91 B9R1.35 CC1=CC=C(C(=O)Cl)S1 BBL014853 [0,1,0,1,0,0|1,0,0]=3 92 B9R1.35 CC1=CC=C(C(=O)O)S1 BBL037421 [0,1,0,1,0,0|0,0,0]=2 93 B9R1.35 CC1=CC=C([N+](=O)[O-])O1 BBL023677 [0,1,0,1,0,0|1,0,1]=4 94 B9R1.35 CC1=NC(C(=O)O)=CO1 BBL028443 [0,1,0,1,0,0|1,0,0]=3 95 B9R1.35 CC1=NC(C(=O)O)=NN1 BBL032381 [0,1,0,1,0,0|2,0,0]=4 96 B9R1.35 CC1=NOC(C(=O)O)=C1 BBL016103 [0,1,0,1,0,0|2,0,0]=4 97 B9R1.35 CN1C=CC(C(=O)Cl)=N1 BBL037396 [0,1,0,1,0,0|2,0,0]=4 98 B9R1.35 NC(=O)C1=CC=C(Br)O1 BBL037288 [0,1,0,1,0,0|2,0,0]=4 99 B9R1.35 NC1=CC(C(=O)O)=NN1 BBL038225 [0,1,0,1,0,0|2,0,0]=4 100 B9R1.35 NC1=NC(C(=O)O)=CS1 BBL003682 [0,1,0,1,0,0|2,0,0]=4 101 B9R1.35 O=C(Cl)C1=CC=C(Cl)S1 BBL014852 [0,1,0,1,0,0|2,0,0]=4 102 B9R1.35 O=C(O)C1=CC(Br)=CS1 BBL038304 [0,1,0,1,0,0|1,0,0]=3 103 B9R1.35 O=C(O)C1=CC(Cl)=CN1 BBL025690 [0,1,0,1,0,0|1,0,0]=3 104 B9R1.35 O=C(O)C1=CC(Cl)=NO1 BBL029454 [0,1,0,1,0,0|2,0,0]=4 105 B9R1.35 O=C(O)C1=CC=C(Br)O1 BBL009134 [0,1,0,1,0,0|1,0,0]=3 106 B9R1.35 O=C(O)C1=CC=C(Br)S1 BBL016317 [0,1,0,1,0,0|1,0,0]=3 107 B9R1.35 O=C(O)C1=CC=C(Cl)S1 BBL037515 [0,1,0,1,0,0|1,0,0]=3 108 B9R1.35 O=C(O)C1=CC=C(F)S1 BBL040753 [0,1,0,1,0,0|1,0,0]=3 109 B9R1.35 O=C(O)C1=CN=C(Br)S1 BBL010885 [0,1,0,1,0,0|2,0,0]=4 110 B9R1.35 O=C(O)C1=CSC(Br)=N1 BBL010836 [0,1,0,1,0,0|2,0,0]=4 111 B9R1.35 O=C1C=C(C(=O)O)NN1 BBL010248 [0,1,0,1,0,0|2,0,0]=4 112 B9R1.35 O=C1NC=C(C(=O)O)N1 BBL003459 [0,1,0,1,0,0|2,0,0]=4 113 B9R1.69 CC1=CC(=O)C(O)=CO1 BBL034899 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.69 CC1=CC(=O)C=CC1=O BBL037012 [0,1,0,1,0,0|1,0,0]=3 115 B9R1.69 CC1=CC(C)=C(O)C=C1 BBL011443 [0,1,0,1,0,0|2,0,0]=4 116 B9R1.69 CC1=CC(N)=C(N)C=C1 BBL013178 [0,1,0,1,0,0|2,0,0]=4 117 B9R1.69 CC1=CC(N)=C(O)C=C1 BBL001485 [0,1,0,1,0,0|2,0,0]=4 118 B9R1.69 CC1=CC(O)=C(N)C=C1 BBL002991 [0,1,0,1,0,0|1,0,0]=3 119 B9R1.69 NC1=CC=C(Cl)C=C1O BBL018708 [0,1,0,1,0,0|2,0,0]=4