0 B6R0.5 CCCP(=O)(O)O 35052 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.5 CCCS(=O)(=O)Cl 24570 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.5 CS(=O)(=O)CC#N 28956 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.5 CS(=O)(=O)CCN 35369 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.5 NCCP(=O)(O)O 24873 [0,0,0,0,0,0|2,0,1]=3 5 B6R0.5 NCCP(=O)(O)O 24874 [0,0,0,0,0,0|2,0,1]=3 6 B6R0.5 NCCS(=O)(=O)O 18250 [0,0,0,0,0,0|1,0,0]=1 7 B6R0.5 NCCS(=O)(=O)[O-] 35035 [0,0,0,0,0,0|1,0,1]=2 8 B6R0.5 O=C=NS(=O)(=O)Cl 18627 [0,0,0,0,0,0|2,1,1]=4 9 B6R0.5 O=S(=O)(Cl)OCCl 21636 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.1 CCCB(O)O 6019 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|3,0,0]=4 12 B5R0.1 CCC[C@@H](C)O 6721 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.1 CCC[C@H](C)O 6719 [1,0,0,0,0,0|3,0,0]=4 14 B5R0.1 CN(C)CCS 35662 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|3,0,0]=4 16 B5R0.1 C[C@@H](O)CCO 6724 [1,0,0,0,0,0|2,1,0]=4 17 B5R0.1 C[C@H](O)CCO 6722 [1,0,0,0,0,0|2,1,0]=4 18 B5R0.1 N#CCC(=O)O 20139 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.1 NCCC(=O)O 10996 [1,0,0,0,0,0|2,0,0]=3 20 B5R0.1 NCCC(N)=O 18936 [1,0,0,0,0,0|3,0,0]=4 21 B5R0.1 O=C(Cl)CCBr 31904 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.1 O=C(Cl)CCCl 13691 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 O=C(O)CCCl 13689 [1,0,0,0,0,0|2,0,0]=3 24 B5R0.1 O=C(O)CCO 12598 [1,0,0,0,0,0|1,1,0]=3 25 B5R0.1 O=C(O)CCS 36422 [1,0,0,0,0,0|1,0,0]=2 26 B5R0.1 O=[N+]([O-])CCO 14208 [1,0,0,0,0,0|1,1,1]=4 27 B5R0.4 CCC(C)(C)O 21405 [1,0,0,0,0,0|3,0,0]=4 28 B5R0.4 CNS(C)(=O)=O 23217 [1,0,0,0,0,0|2,0,0]=3 29 B5R0.4 COS(=O)(=O)F 35888 [1,0,0,0,0,0|2,0,0]=3 30 B5R0.4 CSS(C)(=O)=O 14140 [1,0,0,0,0,0|2,0,0]=3 31 B5R0.4 NCP(=O)(O)O 44877 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.4 NOS(=O)(=O)O 22758 [1,0,0,0,0,0|2,0,0]=3 33 B5R0.4 O=S(=O)(Cl)CCl 12506 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.4 O=S(=O)([O-])CO 12961 [1,0,0,0,0,0|0,1,1]=3 35 B7R0.8 CCCCS(=O)(=O)[O-] 25545 [0,1,0,0,0,0|1,0,1]=3 36 B7R0.8 COCCS(=O)(=O)Cl 18905 [0,1,0,0,0,0|1,1,0]=3 37 B7R0.8 NCCCP(=O)(O)O 10325 [0,1,0,0,0,0|2,0,1]=4 38 B7R0.8 NCCCS(=O)(=O)O 18251 [0,1,0,0,0,0|1,0,0]=2 39 B7R0.8 NCCOP(=O)(O)O 44756 [0,1,0,0,0,0|2,0,1]=4 40 B7R0.8 O=S(=O)(Cl)CCCF 26227 [0,1,0,0,0,0|2,0,0]=3 41 B7R0.9 CC(C)CS(=O)(=O)Cl 31413 [0,1,0,0,0,0|2,0,0]=3 42 B7R0.9 CS(=O)(=O)CC(=O)O 20136 [0,1,0,0,0,0|1,1,1]=4 43 B7R0.9 O=C(O)CS(=O)(=O)O 13769 [0,1,0,0,0,0|0,1,1]=3 44 B7R1.14 O=S1(=O)CCCC1 35244 [0,0,0,1,0,0|2,0,0]=3 45 B7R1.14 O=S1(=O)CCCN1 23887 [0,0,0,1,0,0|2,0,0]=3 46 B7R1.14 O=S1(=O)CCCO1 25432 [0,0,0,1,0,0|1,0,0]=2 47 B7R1.14 O=S1(=O)OCCO1 1902 [0,0,0,1,0,0|2,0,0]=3 48 B7R1.16 O=S1(=O)CC(Br)C1 25941 [0,0,0,1,0,0|2,0,0]=3 49 B7R1.16 O=S1(=O)CC(Cl)C1 25940 [0,0,0,1,0,0|2,0,0]=3 50 B7R1.26 O=S(=O)(Cl)C1CC1 10869 [0,0,0,1,0,0|2,0,0]=3 51 B7R1.26 [NH-]S(=O)(=O)C1CC1 10872 [0,0,0,1,0,0|2,0,0]=3 52 B4R0.1 CCB(O)O 7960 [2,0,0,0,0,0|1,0,1]=4 53 B4R0.1 CCC(C)O 6718 [2,0,0,0,0,0|2,0,0]=4 54 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|2,0,0]=4 55 B4R0.1 CCS(=O)[O-] 24643 [2,0,0,0,0,0|0,0,2]=4 56 B4R0.1 CC[C@@H](C)O 6717 [2,0,0,0,0,0|2,0,0]=4 57 B4R0.1 NCC(=O)O 18924 [2,0,0,0,0,0|2,0,0]=4 58 B4R0.1 O=C(O)CBr 13144 [2,0,0,0,0,0|2,0,0]=4 59 B4R0.3 CS(=O)(=O)Cl 1917 [2,0,0,0,0,0|1,0,0]=3 60 B4R0.3 CS(=O)(=O)O 11149 [2,0,0,0,0,0|0,0,0]=2 61 B4R0.3 CS(=O)(=O)[O-] 11154 [2,0,0,0,0,0|0,0,1]=3 62 B4R0.3 CS(=O)(=O)[O-] 2058 [2,0,0,0,0,0|0,0,1]=3 63 B4R0.3 NS(=O)(=O)Cl 21857 [2,0,0,0,0,0|2,0,0]=4 64 B4R0.3 O=I(=O)(=O)O 10330 [2,0,0,0,0,0|1,1,0]=4 65 B4R0.3 O=S(=O)(Cl)Cl 25435 [2,0,0,0,0,0|2,0,0]=4 66 B4R0.3 O=S(=O)(O)O 15719 [2,0,0,0,0,0|0,1,0]=3 67 B4R0.3 O=S(=O)(O)O 23245 [2,0,0,0,0,0|0,1,0]=3 68 B4R0.3 O=S(=O)(O)O 27282 [2,0,0,0,0,0|0,1,0]=3 69 B4R0.3 O=S(=O)(O)O 35641 [2,0,0,0,0,0|0,1,0]=3 70 B4R0.3 O=S(=O)([O-])[O-] 31942 [2,0,0,0,0,0|0,1,1]=4 71 B4R0.3 O=S(=O)([O-])[O-] 31944 [2,0,0,0,0,0|0,1,1]=4 72 B6R0.1 COC(=O)CCBr 19970 [1,1,0,0,0,0|2,0,0]=4 73 B6R0.1 COC(=O)CCN 10900 [1,1,0,0,0,0|2,0,0]=4 74 B6R0.2 CC(O)CC(=O)O 13860 [1,1,0,0,0,0|1,1,0]=4 75 B6R0.2 C[C@@H](N)CC(=O)O 30087 [1,1,0,0,0,0|2,0,0]=4 76 B6R0.2 C[C@H](N)CC(=O)O 13856 [1,1,0,0,0,0|2,0,0]=4 77 B6R0.3 CC(CN)C(=O)O 21922 [1,1,0,0,0,0|2,0,0]=4 78 B6R0.3 CC(CN)C(=O)O 30383 [1,1,0,0,0,0|2,0,0]=4 79 B6R0.3 CCC(Br)C(=O)O 14564 [1,1,0,0,0,0|2,0,0]=4 80 B6R0.3 CCC(N)C(=O)O 27168 [1,1,0,0,0,0|2,0,0]=4 81 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [1,1,0,0,0,0|2,0,0]=4 82 B6R0.3 CC[C@@H](C)C(=O)O 32186 [1,1,0,0,0,0|2,0,0]=4 83 B6R0.3 CC[C@@H](N)C(=O)O 13431 [1,1,0,0,0,0|2,0,0]=4 84 B6R0.3 CC[C@@H](N)C(=O)O 15607 [1,1,0,0,0,0|2,0,0]=4 85 B6R0.3 CC[C@H](Br)C(=O)O 8279 [1,1,0,0,0,0|2,0,0]=4 86 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|2,0,0]=4 87 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|2,0,0]=4 88 B6R0.3 CC[C@H](N)C(=O)O 16473 [1,1,0,0,0,0|2,0,0]=4 89 B6R0.3 CC[C@H](N)C(=O)O 16477 [1,1,0,0,0,0|2,0,0]=4 90 B6R0.3 CC[C@H](O)C(=O)O 8265 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.3 C[C@H](CO)C(=O)O 14230 [1,1,0,0,0,0|1,1,0]=4 92 B6R0.3 NC(CO)C(=O)O 11003 [1,1,0,0,0,0|1,1,0]=4 93 B6R0.3 NC(CS)C(=O)O 12372 [1,1,0,0,0,0|1,0,0]=3 94 B6R0.3 NCC(N)C(=O)O 13822 [1,1,0,0,0,0|2,0,0]=4 95 B6R0.3 NCC(O)C(=O)O 23947 [1,1,0,0,0,0|2,0,0]=4 96 B6R0.3 NC[C@@H](N)C(=O)O 13823 [1,1,0,0,0,0|2,0,0]=4 97 B6R0.3 NC[C@H](N)C(=O)O 13356 [1,1,0,0,0,0|2,0,0]=4 98 B6R0.3 NC[C@H](N)C(=O)O 13818 [1,1,0,0,0,0|2,0,0]=4 99 B6R0.3 NC[C@H](O)C(=O)O 26012 [1,1,0,0,0,0|2,0,0]=4 100 B6R0.3 N[C@@H](CO)C(=O)O 10994 [1,1,0,0,0,0|1,1,0]=4 101 B6R0.3 N[C@@H](CS)C(=O)O 19006 [1,1,0,0,0,0|1,0,0]=3 102 B6R0.3 N[C@@H](CS)C(=O)O 19010 [1,1,0,0,0,0|1,0,0]=3 103 B6R0.3 N[C@@H](CS)C(=O)O 23844 [1,1,0,0,0,0|1,0,0]=3 104 B6R0.3 N[C@H](CO)C(=O)O 10704 [1,1,0,0,0,0|1,1,0]=4 105 B6R0.3 N[C@H](CS)C(=O)O 12314 [1,1,0,0,0,0|1,0,0]=3 106 B6R0.3 N[C@H](CS)C(=O)O 16838 [1,1,0,0,0,0|1,0,0]=3 107 B6R0.3 N[C@H](CS)C(=O)O 23177 [1,1,0,0,0,0|1,0,0]=3 108 B6R0.3 N[C@H](CS)C(=O)O 29024 [1,1,0,0,0,0|1,0,0]=3 109 B6R0.4 C#CCCC(=O)O 32190 [1,1,0,0,0,0|2,0,0]=4 110 B6R0.4 C=CCCC(=O)O 20009 [1,1,0,0,0,0|2,0,0]=4 111 B6R0.4 CCNCC(=O)O 23122 [1,1,0,0,0,0|2,0,0]=4 112 B6R0.4 O=C(O)CCCBr 3754 [1,1,0,0,0,0|2,0,0]=4 113 B6R0.4 O=C(O)CCCS 36247 [1,1,0,0,0,0|1,0,0]=3 114 B6R0.7 CC(C)S(=O)(=O)Cl 31414 [1,1,0,0,0,0|1,0,0]=3 115 B6R0.7 CC(C)S(N)(=O)=O 16612 [1,1,0,0,0,0|1,0,0]=3 116 B6R0.7 CN(C)S(N)(=O)=O 21815 [1,1,0,0,0,0|2,0,0]=4 117 B6R0.7 C[C@H](N)P(=O)(O)O 12450 [1,1,0,0,0,0|1,0,1]=4 118 B6R0.7 O=S(=O)(Cl)C(F)F 25211 [1,1,0,0,0,0|2,0,0]=4 119 B6R0.8 C=CS(=O)(=O)NC 11258 [1,1,0,0,0,0|2,0,0]=4 120 B8R0.21 CCCCCS(=O)(=O)[O-] 25498 [0,2,0,0,0,0|1,0,1]=4 121 B8R0.21 O=S(=O)(O)CCCCO 32076 [0,2,0,0,0,0|0,1,0]=3 122 B8R0.29 CS(=O)(=O)CCC(=O)O 23949 [0,2,0,0,0,0|1,1,0]=4 123 B8R0.29 NS(=O)(=O)CCC(=O)O 27469 [0,2,0,0,0,0|1,1,0]=4 124 B8R0.33 O=S(=O)(Cl)CC(F)(F)F 2553 [0,2,0,0,0,0|2,0,0]=4 125 B6R1.2 O=C1CCSC1 5575 [1,0,0,1,0,0|2,0,0]=4 126 B6R1.10 O=S1(=O)CCC1 25943 [1,0,0,1,0,0|1,0,0]=3 127 B6R1.11 O=C(O)C1CC1 10557 [1,0,0,1,0,0|2,0,0]=4 128 B8R1.72 O=S1(=O)CCCCN1 33754 [0,1,0,1,0,0|2,0,0]=4 129 B8R1.72 O=S1(=O)CCCCO1 35222 [0,1,0,1,0,0|1,0,0]=3 130 B8R1.72 O=S1(=O)CCNCC1 10419 [0,1,0,1,0,0|2,0,0]=4 131 B8R1.72 O=S1(=O)CCNCC1 10420 [0,1,0,1,0,0|2,0,0]=4 132 B8R1.72 O=S1(=O)CCNCC1 30342 [0,1,0,1,0,0|2,0,0]=4 133 B8R1.70 CC1(S(N)(=O)=O)CC1 16676 [0,1,0,1,0,0|2,0,0]=4