0 B7R0.6 CC(=O)C=CC(=O)O PI-29616 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.6 CC(=O)NCC(=O)O PI-33247 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.6 CC(=O)OCC(=O)O PI-26120 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.6 CC(C)CCC(=O)O PI-25767 [0,0,0,0,0,0|0,0,2]=2 4 B7R0.6 CC(C)CCC(C)O PI-30803 [0,0,0,0,0,0|1,0,3]=4 5 B7R0.6 CN(C)C=C[N+](=O)[O-] PI-21936 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.6 C[S+](C)CCC(=O)O PI-45961 [0,0,0,0,0,0|1,0,2]=3 7 B6R0.4 BrC\C=C\C(=O)O PI-36796 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.4 CC=CCC(=O)O PI-47130 [1,0,0,0,0,0|0,0,2]=3 9 B6R0.4 CCCCC(=O)[O-] PI-46856 [1,0,0,0,0,0|0,0,3]=4 10 B6R0.4 CCCNC(=O)N PI-19783 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.4 CCNCC(=O)O PI-43211 [1,0,0,0,0,0|1,0,1]=3 12 B6R0.4 CSCCC(=O)O PI-31992 [1,0,0,0,0,0|1,0,2]=4 13 B6R0.4 NCCCC(=O)O PI-35917 [1,0,0,0,0,0|1,0,2]=4 14 B6R0.4 O=C(O)CCCBr PI-40017 [1,0,0,0,0,0|1,0,2]=4 15 B6R0.4 O=C(O)CCCCl PI-41227 [1,0,0,0,0,0|1,0,2]=4 16 B6R0.4 O=C\C=C/N(C)C PI-12739 [1,0,0,0,0,0|1,0,0]=2 17 B8R0.9 CCC(C)CCC(O)=O PI-37097 [0,1,0,0,0,0|0,0,2]=3 18 B8R0.23 CC(=O)CC(=O)N(C)C PI-40778 [0,1,0,0,0,0|2,0,1]=4 19 B8R0.23 CC(=O)NC(=C)C(=O)O PI-26724 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.23 CC(C(CC(=O)O)N)O PI-43592 [0,1,0,0,0,0|1,0,2]=4 21 B8R0.23 CC(C)CC(=O)C(=O)O PI-14719 [0,1,0,0,0,0|0,0,1]=2 22 B8R0.23 CC(C)CC(=O)C(=O)[O-] PI-13111 [0,1,0,0,0,0|0,0,2]=3 23 B8R0.23 CC(C)CC(=O)C(=O)[O-] PI-19628 [0,1,0,0,0,0|0,0,2]=3 24 B8R0.23 CC(C)CC(Br)C(O)=O PI-40045 [0,1,0,0,0,0|0,0,2]=3 25 B8R0.23 CC(C)CC(C(=O)O)N PI-14720 [0,1,0,0,0,0|0,0,2]=3 26 B8R0.23 CC(C)CC(C(=O)O)O PI-45798 [0,1,0,0,0,0|0,0,2]=3 27 B8R0.23 CC(C)CC(N)C(=O)O PI-25447 [0,1,0,0,0,0|0,0,2]=3 28 B8R0.23 CC(C)[C@@H](CC(=O)O)N PI-48270 [0,1,0,0,0,0|0,0,2]=3 29 B8R0.23 CN(C)CC(C(=O)O)N PI-14917 [0,1,0,0,0,0|1,0,2]=4 30 B8R0.23 N[C@H](C(=O)O)CC(C)C PI-15734 [0,1,0,0,0,0|0,0,2]=3 31 B8R0.29 CC(=O)ONC(C)(C)C PI-47090 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.29 O=C(O)CNC(C)(C)C PI-40873 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.29 OC(=O)C#C[Si](C)(C)C PI-35310 [0,1,0,0,0,0|0,1,2]=4 34 B8R0.29 OC(=O)COC(C)(C)C PI-22653 [0,1,0,0,0,0|1,0,1]=3 35 B8R1.3 CC1=CNC(=O)C=C1 PI-15774 [0,0,0,1,0,0|1,0,2]=4 36 B8R1.3 CC1=NC=C(C=C1)O PI-11928 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.3 CC1=NNC(=O)C=C1 PI-44765 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.3 CC1CCC(=O)CC1 PI-37804 [0,0,0,1,0,0|1,0,2]=4 39 B8R1.3 Oc1ccc(cn1)C PI-37410 [0,0,0,1,0,0|1,0,2]=4 40 B8R1.23 N[C@@H]1C[C@H](C1)C(=O)O PI-39343 [0,0,0,1,0,0|1,0,2]=4 41 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O PI-41738 [0,0,0,1,0,0|1,0,2]=4 42 B8R1.77 CC1(CC1C(=O)N)C PI-11227 [0,0,0,1,0,0|1,0,2]=4 43 B6R0.2 CC(=CC(=O)C)O PI-39500 [0,0,0,0,1,0|2,0,1]=4 44 B6R0.2 CC(=CC(=O)Cl)C PI-13707 [0,0,0,0,1,0|1,0,1]=3 45 B6R0.2 CC(=CC(=O)O)C PI-42632 [0,0,0,0,1,0|0,0,1]=2 46 B6R0.2 CC(=O)O[Si](C)C PI-23366 [0,0,0,0,1,0|2,1,0]=4 47 B6R0.2 CC(Br)OC(=O)C PI-36668 [0,0,0,0,1,0|3,0,0]=4 48 B6R0.2 CC(C)CB(O)O PI-37377 [0,0,0,0,1,0|1,0,2]=4 49 B6R0.2 CC(C)CC(=O)[O-] PI-18660 [0,0,0,0,1,0|0,0,2]=3 50 B6R0.2 CC(C)OC(=S)[S-] PI-47168 [0,0,0,0,1,0|1,2,0]=4 51 B6R0.2 CC(CC(=O)O)N PI-35438 [0,0,0,0,1,0|1,0,1]=3 52 B6R0.2 CC(CC(=O)O)N PI-35481 [0,0,0,0,1,0|1,0,1]=3 53 B6R0.2 CC(CC(=O)O)N PI-43821 [0,0,0,0,1,0|1,0,1]=3 54 B6R0.2 CC(CC(=O)O)O PI-47070 [0,0,0,0,1,0|1,0,1]=3 55 B6R0.2 CC(OC(=O)C)Cl PI-36669 [0,0,0,0,1,0|3,0,0]=4 56 B6R0.2 CC(OC(=O)Cl)Cl PI-22740 [0,0,0,0,1,0|3,0,0]=4 57 B6R0.2 CN(C)CC(=O)O PI-15416 [0,0,0,0,1,0|1,0,1]=3 58 B6R0.2 C[C@@H](N)CC(O)=O PI-42153 [0,0,0,0,1,0|1,0,1]=3 59 B6R0.2 C[C@H](N)CC(O)=O PI-35439 [0,0,0,0,1,0|1,0,1]=3 60 B6R0.2 C[S+](C)CC(=O)[O-] PI-45960 [0,0,0,0,1,0|1,0,2]=4 61 B6R0.2 C\C(=C/C(=O)C)\N PI-38617 [0,0,0,0,1,0|2,0,1]=4 62 B8R0.28 CC(=C\C=C\C(=O)C)C PI-48754 [0,0,0,0,0,1|1,0,1]=3 63 B8R0.28 CC(C)CCCC(=O)C PI-47229 [0,0,0,0,0,1|1,0,2]=4 64 B8R0.28 CN(C)CCCC(=O)O PI-29854 [0,0,0,0,0,1|1,0,2]=4 65 B8R0.28 CN(C\C=C\C(=O)O)C PI-32230 [0,0,0,0,0,1|1,0,0]=2 66 B5R0.1 CC#CC(=O)O PI-12861 [2,0,0,0,0,0|0,0,2]=4 67 B5R0.1 CC=CC(=O)C PI-45740 [2,0,0,0,0,0|1,0,0]=3 68 B5R0.1 CCCC(=O)N PI-32787 [2,0,0,0,0,0|1,0,1]=4 69 B5R0.1 CCOC(=O)C PI-13192 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.1 CCSC(=O)C PI-48509 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.1 CCSC(=O)Cl PI-38596 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.1 CNCC(=O)O PI-45053 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.1 C\C=C\C(=O)N PI-50568 [2,0,0,0,0,0|1,0,0]=3 74 B5R0.1 C\C=C\C(=O)O PI-48966 [2,0,0,0,0,0|0,0,0]=2 75 B5R0.1 NCCC(=O)O PI-14317 [2,0,0,0,0,0|1,0,1]=4 76 B5R0.1 O=C(O)CCS PI-40342 [2,0,0,0,0,0|1,0,1]=4 77 B5R0.1 O=C=NC(C)C PI-11403 [2,0,0,0,0,0|1,0,1]=4 78 B5R0.1 OCCC(=O)O PI-20855 [2,0,0,0,0,0|1,0,1]=4 79 B5R0.2 CCO\C=C\C PI-12734 [2,0,0,0,0,0|2,0,0]=4 80 B5R0.2 OC\C=C\CO PI-40910 [2,0,0,0,0,0|1,0,1]=4 81 B7R0.2 CC(C)OC(=O)CO PI-35449 [1,1,0,0,0,0|1,0,1]=4 82 B7R0.3 COC(=O)\C=C\CBr PI-10946 [1,1,0,0,0,0|1,0,0]=3 83 B7R0.3 CO\C=C\C(=O)OC PI-37579 [1,1,0,0,0,0|1,0,0]=3 84 B7R0.4 BrCCCCC(=O)O PI-11341 [1,1,0,0,0,0|0,0,2]=4 85 B7R0.4 C(CNCC(=O)O)N PI-47160 [1,1,0,0,0,0|1,0,1]=4 86 B7R0.4 CC=CC=CC(=O)[O-] PI-15818 [1,1,0,0,0,0|0,0,2]=4 87 B7R0.4 CCCOCC(=O)O PI-32592 [1,1,0,0,0,0|0,0,2]=4 88 B7R0.4 CCO\C=C\C(=O)O PI-41236 [1,1,0,0,0,0|0,0,0]=2 89 B7R0.4 NCCCCC(=O)O PI-30804 [1,1,0,0,0,0|0,0,2]=4 90 B7R0.4 OC(=O)CCCCN PI-40783 [1,1,0,0,0,0|0,0,2]=4 91 B7R0.5 CCCC(C(=O)O)Br PI-44608 [1,1,0,0,0,0|0,0,2]=4 92 B7R0.5 CCCC(C(=O)O)N PI-13494 [1,1,0,0,0,0|0,0,2]=4 93 B7R0.5 CCC[C@H](C(=O)O)N PI-39155 [1,1,0,0,0,0|0,0,2]=4 94 B7R0.8 C[Si](C)(C)C=CCO PI-35176 [1,1,0,0,0,0|0,1,1]=4 95 B7R0.9 CC(=O)CC(C)(C)C PI-21968 [0,1,0,0,1,0|1,0,1]=4 96 B7R0.9 CC(=O)OC(C)(C)C PI-32776 [0,1,0,0,1,0|2,0,0]=4 97 B7R0.9 CC(C)(Br)CC(O)=O PI-46614 [0,1,0,0,1,0|0,0,1]=3 98 B7R0.9 CC(C)(C)OC(=O)N PI-43374 [0,1,0,0,1,0|2,0,0]=4 99 B7R0.9 CC(C)(CC(=O)[O-])O PI-26114 [0,1,0,0,1,0|0,0,2]=4 100 B7R0.9 ClC(=O)CC(C)(C)C PI-11617 [0,1,0,0,1,0|1,0,1]=4 101 B7R0.9 O=C(O)C[Si](C)(C)C PI-35314 [0,1,0,0,1,0|0,1,1]=4 102 B7R0.9 OC(=O)CC(C)(C)C PI-11616 [0,1,0,0,1,0|0,0,1]=3 103 B7R0.16 CC(C(C(=O)O)N)F PI-30663 [0,1,0,0,1,0|1,0,1]=4 104 B7R0.16 CC(C(C(=O)O)N)O PI-10276 [0,1,0,0,1,0|1,0,1]=4 105 B7R0.16 CC(C(C(=O)O)N)O PI-15755 [0,1,0,0,1,0|1,0,1]=4 106 B7R0.16 CC(C(C(=O)O)N)O PI-27180 [0,1,0,0,1,0|1,0,1]=4 107 B7R0.16 CC(C(C)N)C(=O)O PI-35160 [0,1,0,0,1,0|1,0,1]=4 108 B7R0.16 CC(C(C)N)C(=O)O PI-35161 [0,1,0,0,1,0|1,0,1]=4 109 B7R0.16 CC(C)C(=O)C(=O)[O-] PI-12948 [0,1,0,0,1,0|0,0,1]=3 110 B7R0.16 CC(C)C(=O)C(=O)[O-] PI-18612 [0,1,0,0,1,0|0,0,1]=3 111 B7R0.16 CC(C)C(C(=O)O)Br PI-22142 [0,1,0,0,1,0|0,0,1]=3 112 B7R0.16 CC(C)C(C(=O)O)Br PI-22143 [0,1,0,0,1,0|0,0,1]=3 113 B7R0.16 CC(C)C(C(=O)O)Br PI-22144 [0,1,0,0,1,0|0,0,1]=3 114 B7R0.16 C[C@@H]([C@H](C(=O)O)N)O PI-16564 [0,1,0,0,1,0|1,0,1]=4 115 B7R0.16 C[C@H](O)[C@H](N)C(=O)O PI-27434 [0,1,0,0,1,0|1,0,1]=4 116 B7R0.16 N[C@H](C(C)C)C(N)=O PI-42206 [0,1,0,0,1,0|1,0,1]=4 117 B7R0.16 N[C@H](C(C)C)C(O)=O PI-16566 [0,1,0,0,1,0|0,0,1]=3 118 B7R0.16 OC(C(C)C)C(=O)O PI-27567 [0,1,0,0,1,0|0,0,1]=3 119 B9R0.7 CN(C)C(=S)SCC(=O)O PI-47104 [0,1,0,0,0,1|1,0,1]=4 120 B9R0.7 N[C@@H](CCC(C)C)C(O)=O PI-37204 [0,1,0,0,0,1|0,0,2]=4 121 B9R0.53 CC(C)CC(CC(=O)O)N PI-43912 [0,1,0,0,0,1|0,0,2]=4 122 B9R0.53 CC(C)C[C@@H](N)CC(=O)O PI-36246 [0,1,0,0,0,1|0,0,2]=4 123 B9R0.53 CC(C)OC(=O)\C=C(\C)/N PI-11272 [0,1,0,0,0,1|2,0,0]=4 124 B9R0.56 CC(C)(C)OCCC(=O)O PI-22867 [0,1,0,0,0,1|0,0,2]=4 125 B9R0.23 CC(C)CC(C(=O)OC)N PI-14279 [0,2,0,0,0,0|0,0,2]=4 126 B9R0.23 CCC(C)C(CC(=O)O)N PI-43670 [0,2,0,0,0,0|0,0,2]=4 127 B9R0.23 N[C@@H](CC(C)C)C(OC)=O PI-25825 [0,2,0,0,0,0|0,0,2]=4 128 B9R0.42 COC(=O)CC(=O)C(C)C PI-37701 [0,2,0,0,0,0|0,0,1]=3 129 B9R0.48 CCOC(=O)C=CC(=O)O PI-47111 [0,2,0,0,0,0|1,0,1]=4 130 B9R0.48 CCOC(=O)C=CN(C)C PI-13247 [0,2,0,0,0,0|1,0,0]=3 131 B9R0.39 CC(C)CC(C(=O)O)NC PI-43733 [0,2,0,0,0,0|0,0,2]=4 132 B7R1.2 C1C(C=CC1=O)O PI-48068 [1,0,0,1,0,0|1,0,0]=3 133 B7R1.2 CC1=CC=C(O1)C PI-44542 [1,0,0,1,0,0|1,0,1]=4 134 B7R1.2 C[C@@H]1CCC(=O)O1 PI-27751 [1,0,0,1,0,0|0,0,2]=4 135 B7R1.2 C[C@@H]1COC(=O)O1 PI-12235 [1,0,0,1,0,0|1,0,1]=4 136 B7R1.2 C[C@H]1COC(=O)O1 PI-12953 [1,0,0,1,0,0|1,0,1]=4 137 B7R1.3 C1=CC(=O)OC=C1 PI-46989 [1,0,0,1,0,0|0,0,2]=4 138 B7R1.3 C1COC(=O)C=C1 PI-47083 [1,0,0,1,0,0|0,0,0]=2 139 B7R1.3 O=C1CCCCO1 PI-37295 [1,0,0,1,0,0|0,0,2]=4 140 B7R1.3 O=C1COCCO1 PI-44056 [1,0,0,1,0,0|1,0,1]=4 141 B7R1.18 C1CC(C1)C(=O)O PI-16540 [1,0,0,1,0,0|0,0,2]=4 142 B7R1.18 OC(=O)C1CCN1 PI-25003 [1,0,0,1,0,0|1,0,1]=4 143 B7R1.18 OC(=O)[C@@H]1CCN1 PI-14152 [1,0,0,1,0,0|1,0,1]=4 144 B7R1.18 OC(=O)[C@H]1CCN1 PI-25834 [1,0,0,1,0,0|1,0,1]=4 145 B7R1.20 OC(=O)CC1CC1 PI-13559 [1,0,0,1,0,0|0,0,2]=4 146 B9R1.35 C1=C(SC(=N1)C)C(=O)O PI-36606 [0,0,0,1,0,1|1,0,1]=4 147 B9R1.35 C1C(C=CC1N)C(=O)O PI-17016 [0,0,0,1,0,1|1,0,0]=3 148 B9R1.35 CC(C)C1=CSC(=N1)N PI-31542 [0,0,0,1,0,1|2,0,0]=4 149 B9R1.35 CC(C)C1=NNC(=O)O1 PI-49024 [0,0,0,1,0,1|1,0,0]=3 150 B9R1.35 CC1=CC=C(O1)C(=O)O PI-17727 [0,0,0,1,0,1|1,0,1]=4 151 B9R1.35 CC1=CC=C(S1)C(=O)O PI-11163 [0,0,0,1,0,1|1,0,1]=4 152 B9R1.35 CC1=CSC(=C1)C(=O)O PI-29136 [0,0,0,1,0,1|0,0,2]=4 153 B9R1.35 Cc1csc(n1)C(C)C PI-11128 [0,0,0,1,0,1|2,0,0]=4 154 B9R1.35 Cc1nc(co1)C(=O)O PI-38605 [0,0,0,1,0,1|1,0,1]=4 155 B9R1.35 Cn1cc(nc1)C(=O)O PI-38169 [0,0,0,1,0,1|1,0,1]=4 156 B9R1.35 Cn1ccc(n1)C(=O)O PI-38564 [0,0,0,1,0,1|2,0,0]=4 157 B9R1.35 OC(=O)c1c[nH]c(C)c1 PI-36150 [0,0,0,1,0,1|0,0,2]=4 158 B9R1.85 C1CC1COCC(=O)O PI-48044 [0,0,0,1,0,1|0,0,2]=4 159 B9R1.10 O=C1COC(OC1)(C)C PI-35873 [0,1,0,1,0,0|1,0,1]=4 160 B9R1.69 Oc1ccc(C)c(C)c1 PI-34164 [0,1,0,1,0,0|1,0,1]=4 161 B9R1.84 C1CC(C1)CCC(=O)O PI-33316 [0,1,0,1,0,0|0,0,2]=4 162 B9R1.138 CC1(C)COC(=O)C1O PI-27920 [0,1,0,1,0,0|1,0,1]=4 163 B9R1.138 CC1(COC(=O)C1O)C PI-18732 [0,1,0,1,0,0|1,0,1]=4 164 B9R1.138 O=C1OCC(C)(C)[C@@H]1O PI-27686 [0,1,0,1,0,0|1,0,1]=4 165 B9R1.38 CC1(C(=O)NC(=O)N1)C PI-32509 [0,1,0,1,0,0|2,0,0]=4 166 B9R1.38 CC1(CC(=O)OC1=C)C PI-27827 [0,1,0,1,0,0|2,0,0]=4 167 B9R1.38 O=C1NC(=O)C(C)(C)O1 PI-13286 [0,1,0,1,0,0|1,0,0]=3 168 B9R1.112 C1CC1CC(C(=O)O)N PI-43446 [0,1,0,1,0,0|0,0,2]=4 169 B9R1.112 N[C@H](C(=O)O)CC1CC1 PI-21863 [0,1,0,1,0,0|0,0,2]=4 170 B5R0.5 C(C(=O)O)(F)F PI-21386 [0,0,0,0,2,0|2,0,0]=4 171 B5R0.5 C(C(=O)O)(N)O PI-48421 [0,0,0,0,2,0|2,0,0]=4 172 B5R0.5 CC(C(=O)C)Br PI-35002 [0,0,0,0,2,0|2,0,0]=4 173 B5R0.5 CC(C(=O)C)S PI-48502 [0,0,0,0,2,0|2,0,0]=4 174 B5R0.5 CC(C(=O)Cl)Cl PI-45764 [0,0,0,0,2,0|2,0,0]=4 175 B5R0.5 CC(C(=O)Cl)Cl PI-45765 [0,0,0,0,2,0|2,0,0]=4 176 B5R0.5 CC(C(=O)Cl)Cl PI-49052 [0,0,0,0,2,0|2,0,0]=4 177 B5R0.5 CC(C(=O)N)C PI-28643 [0,0,0,0,2,0|1,0,0]=3 178 B5R0.5 CC(C(=O)N)N PI-16292 [0,0,0,0,2,0|2,0,0]=4 179 B5R0.5 CC(C(=O)N)N PI-42205 [0,0,0,0,2,0|2,0,0]=4 180 B5R0.5 CC(C(=O)O)Br PI-47030 [0,0,0,0,2,0|1,0,0]=3 181 B5R0.5 CC(C(=O)O)Cl PI-28351 [0,0,0,0,2,0|1,0,0]=3 182 B5R0.5 CC(C(=O)O)F PI-40363 [0,0,0,0,2,0|1,0,0]=3 183 B5R0.5 CC(C(=O)[O-])O PI-14769 [0,0,0,0,2,0|1,0,1]=4 184 B5R0.5 CN(C)C(=O)N PI-50675 [0,0,0,0,2,0|2,0,0]=4 185 B5R0.5 C[C@@H](N)C(=O)O PI-16471 [0,0,0,0,2,0|1,0,0]=3 186 B5R0.5 C[C@H](C(=O)O)O PI-36770 [0,0,0,0,2,0|1,0,0]=3 187 B5R0.5 N[C@@H](C)C(O)=O PI-41727 [0,0,0,0,2,0|1,0,0]=3 188 B5R0.5 OC(=O)C(=O)C PI-15477 [0,0,0,0,2,0|1,0,1]=4