0 B6R0.2 CC(=O)NC(=N)N S10069 [0,0,0,0,0,0|4,0,0]=4 1 B6R0.2 CC(=O)NC(C)=O D97387 [0,0,0,0,0,0|3,0,0]=3 2 B6R0.2 CC(=O)NC(C)C N12028 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.2 CC(=O)NC(N)=O D88216 [0,0,0,0,0,0|3,0,0]=3 4 B6R0.2 CC(=O)NC(N)=S D97730 [0,0,0,0,0,0|3,1,0]=4 5 B6R0.2 CC(=O)O[C@H](C)Br 39292 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.2 CC(=O)SC(C)=O T70772 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.2 CC(=O)[CH-]C(C)=O D78375 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.2 CC(=O)[CH-]C(C)=O D82020 [0,0,0,0,0,0|2,0,1]=3 9 B6R0.2 CC(=O)[CH-]C(C)=O D82093 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.2 CC(=O)[CH-]C(C)=O D82100 [0,0,0,0,0,0|2,0,1]=3 11 B6R0.2 CC(=O)[CH-]C(C)=O D88949 [0,0,0,0,0,0|2,0,1]=3 12 B6R0.2 CC(=O)\C=C(/C)[O-] E70001 [0,0,0,0,0,0|2,0,0]=2 13 B6R0.2 CC(=O)\C=C(\C)N A11050 [0,0,0,0,0,0|2,0,0]=2 14 B6R0.2 CC(=O)\C=C(\C)[O-] AC1284 [0,0,0,0,0,0|2,0,0]=2 15 B6R0.2 CC(=O)\C=C(\C)[O-] D70887 [0,0,0,0,0,0|2,0,0]=2 16 B6R0.2 CC(=O)\C=C(\C)[O-] D80380 [0,0,0,0,0,0|2,0,0]=2 17 B6R0.2 CC(=O)\C=C(\C)[O-] D91066 [0,0,0,0,0,0|2,0,0]=2 18 B6R0.2 CC(=O)\C=C(\C)[O-] D92375 [0,0,0,0,0,0|2,0,0]=2 19 B6R0.2 CC(=O)\C=C(\C)[O-] H10683 [0,0,0,0,0,0|2,0,0]=2 20 B6R0.2 CC(=O)\C=C(\C)[O-] H10696 [0,0,0,0,0,0|2,0,0]=2 21 B6R0.2 CC(=O)\C=C(\C)[O-] H11255 [0,0,0,0,0,0|2,0,0]=2 22 B6R0.2 CC(=O)\C=C(\C)[O-] H11309 [0,0,0,0,0,0|2,0,0]=2 23 B6R0.2 CC(=O)\C=C(\C)[O-] T70257 [0,0,0,0,0,0|2,0,0]=2 24 B6R0.2 CC(C)=CB(O)O F16057 [0,0,0,0,0,0|1,0,1]=2 25 B6R0.2 CC(C)=CC(=O)O D78089 [0,0,0,0,0,0|0,0,0]=0 26 B6R0.2 CC(C)=NN(C)C D88379 [0,0,0,0,0,0|4,0,0]=4 27 B6R0.2 CC(C)CB(O)O 33194 [0,0,0,0,0,0|1,0,3]=4 28 B6R0.2 CC(C)CC(=O)O D78213 [0,0,0,0,0,0|0,0,2]=2 29 B6R0.2 CC(C)NC(N)=S D86344 [0,0,0,0,0,0|2,1,1]=4 30 B6R0.2 CC(C)OC(=S)[S-] D91095 [0,0,0,0,0,0|1,2,1]=4 31 B6R0.2 CC(C)OC(N)=O D81825 [0,0,0,0,0,0|2,0,1]=3 32 B6R0.2 CN(C)CC(=O)Cl A50815 [0,0,0,0,0,0|2,0,1]=3 33 B6R0.2 CN(C)CC(=O)O 28781 [0,0,0,0,0,0|1,0,1]=2 34 B6R0.2 CN(C)CC(=O)O 73674 [0,0,0,0,0,0|1,0,1]=2 35 B6R0.2 CN(C)CC(N)=S F15120 [0,0,0,0,0,0|2,1,1]=4 36 B6R0.2 C[C@H](Cl)CC(=O)Cl AC1766 [0,0,0,0,0,0|2,0,2]=4 37 B6R0.2 C[C@H](Cl)CC(=O)O D89206 [0,0,0,0,0,0|1,0,2]=3 38 B6R0.2 C[C@H](Cl)OC(=O)Cl D78332 [0,0,0,0,0,0|3,0,1]=4 39 B6R0.2 C[C@H](N)CC(=O)O 62356 [0,0,0,0,0,0|1,0,2]=3 40 B6R0.2 C[C@H](N)CC(=O)O 62357 [0,0,0,0,0,0|1,0,2]=3 41 B6R0.2 C[C@H](N)CC(=O)O 62358 [0,0,0,0,0,0|1,0,2]=3 42 B6R0.2 C[C@H](N)CC(=O)O 62359 [0,0,0,0,0,0|1,0,2]=3 43 B6R0.2 C[C@H](N)CC(=O)O 62363 [0,0,0,0,0,0|1,0,2]=3 44 B6R0.2 C[C@H](O)CC(=O)O D84191 [0,0,0,0,0,0|1,0,2]=3 45 B6R0.2 C[C@H](O)CC(=O)O O10175 [0,0,0,0,0,0|1,0,2]=3 46 B6R0.2 C[C@H](O)CC(=O)[O-] 23392 [0,0,0,0,0,0|1,0,3]=4 47 B6R0.2 C[C@H](O)CC(=O)[O-] H10236 [0,0,0,0,0,0|1,0,3]=4 48 B6R0.2 C[C@H](O)CN(C)C D93027 [0,0,0,0,0,0|2,0,2]=4 49 B6R0.2 N=C(N)CC(N)=O 88236 [0,0,0,0,0,0|3,0,1]=4 50 B6R0.2 N=C(N)NC(N)=O D97837 [0,0,0,0,0,0|4,0,0]=4 51 B6R0.2 NC(=O)CC(N)=O D77721 [0,0,0,0,0,0|3,0,1]=4 52 B6R0.2 NC(=O)NC(N)=O D78197 [0,0,0,0,0,0|4,0,0]=4 53 B6R0.2 O=C(O)CC(=O)O AC8295 [0,0,0,0,0,0|2,0,1]=3 54 B5R0.1 C#CCC(=O)O F14007 [1,0,0,0,0,0|0,0,3]=4 55 B5R0.1 C=CCC(=O)O H10768 [1,0,0,0,0,0|0,0,2]=3 56 B5R0.1 C=CCN(C)C D89797 [1,0,0,0,0,0|2,0,1]=4 57 B5R0.1 C=CNC(C)=O D92786 [1,0,0,0,0,0|2,0,1]=4 58 B5R0.1 CC#CC(=O)O 66664 [1,0,0,0,0,0|0,0,2]=3 59 B5R0.1 CC(=O)CCO 55787 [1,0,0,0,0,0|1,0,2]=4 60 B5R0.1 CC(=O)NCO FD10622 [1,0,0,0,0,0|2,0,1]=4 61 B5R0.1 CC(=O)\C=N\O D72887 [1,0,0,0,0,0|2,0,0]=3 62 B5R0.1 CC(C)=CC=O 23180 [1,0,0,0,0,0|0,0,0]=1 63 B5R0.1 CC(C)=CCBr 75658 [1,0,0,0,0,0|1,0,1]=3 64 B5R0.1 CC(C)=CCO F20316 [1,0,0,0,0,0|0,0,1]=2 65 B5R0.1 CC=C[C@H](C)O D84201 [1,0,0,0,0,0|1,0,1]=3 66 B5R0.1 CCCC(=O)[O-] D84277 [1,0,0,0,0,0|0,0,3]=4 67 B5R0.1 CCCC(N)=O D70204 [1,0,0,0,0,0|1,0,2]=4 68 B5R0.1 CCNC(C)=O AC2513 [1,0,0,0,0,0|2,0,1]=4 69 B5R0.1 CCNC(N)=O D95291 [1,0,0,0,0,0|2,0,1]=4 70 B5R0.1 CCOC(N)=O F21294 [1,0,0,0,0,0|2,0,1]=4 71 B5R0.1 CCSC(C)=O H11301 [1,0,0,0,0,0|2,0,1]=4 72 B5R0.1 CN(C)CC=O O10521 [1,0,0,0,0,0|1,0,1]=3 73 B5R0.1 CNCC(=O)O 73735 [1,0,0,0,0,0|1,0,1]=3 74 B5R0.1 CNCC(=O)O AC7804 [1,0,0,0,0,0|1,0,1]=3 75 B5R0.1 CNCC(N)=O A11560 [1,0,0,0,0,0|2,0,1]=4 76 B5R0.1 COCC(=O)Cl D78222 [1,0,0,0,0,0|2,0,1]=4 77 B5R0.1 COCC(=O)O D77874 [1,0,0,0,0,0|1,0,1]=3 78 B5R0.1 COCC(C)=O D91400 [1,0,0,0,0,0|2,0,1]=4 79 B5R0.1 COCC(N)=O F20983 [1,0,0,0,0,0|2,0,1]=4 80 B5R0.1 CSCC(=O)O F15988 [1,0,0,0,0,0|1,0,1]=3 81 B5R0.1 CSCC(N)=O 23231 [1,0,0,0,0,0|2,0,1]=4 82 B5R0.1 C[Si](C)\C=C\Cl D89369 [1,0,0,0,0,0|1,1,0]=3 83 B5R0.1 C\C(N)=C/C#N F19804 [1,0,0,0,0,0|2,0,1]=4 84 B5R0.1 C\C=C\B(O)O I12778 [1,0,0,0,0,0|1,0,1]=3 85 B5R0.1 C\C=C\C(=O)Cl D78102 [1,0,0,0,0,0|1,0,0]=2 86 B5R0.1 C\C=C\C(=O)Cl F20351 [1,0,0,0,0,0|1,0,0]=2 87 B5R0.1 C\C=C\C(=O)O RB8002 [1,0,0,0,0,0|0,0,0]=1 88 B5R0.1 C\C=C\C(C)=O F17125 [1,0,0,0,0,0|1,0,0]=2 89 B5R0.1 N#CCC(=O)O P20002 [1,0,0,0,0,0|1,0,2]=4 90 B5R0.1 NOCC(=O)O H11929 [1,0,0,0,0,0|2,0,1]=4 91 B5R0.1 O=C(O)CCBr P17146 [1,0,0,0,0,0|1,0,2]=4 92 B5R0.1 O=C(O)CCF 71324 [1,0,0,0,0,0|1,0,2]=4 93 B5R0.1 O=C(O)CCI D91073 [1,0,0,0,0,0|1,0,2]=4 94 B5R0.1 O=C(O)CCO 77998 [1,0,0,0,0,0|1,0,2]=4 95 B5R0.1 O=C(O)CCS AT21041 [1,0,0,0,0,0|1,0,2]=4 96 B5R0.1 O=C(O)\C=C/Cl H10108 [1,0,0,0,0,0|1,0,0]=2 97 B7R0.2 C=CC(=O)NC(C)C D70366 [0,1,0,0,0,0|2,0,1]=4 98 B7R0.2 CC(C)NC(=O)CCl AC1584 [0,1,0,0,0,0|2,0,1]=4 99 B7R0.2 CC(C)OC(=O)CO 77517 [0,1,0,0,0,0|1,0,1]=3 100 B7R0.2 CCC(=O)CC(C)=O 24687 [0,1,0,0,0,0|2,0,1]=4 101 B7R0.2 CCC(=O)CC(C)C D90471 [0,1,0,0,0,0|1,0,2]=4 102 B7R0.2 CCC(=O)OC(C)=O 27049 [0,1,0,0,0,0|3,0,0]=4 103 B7R0.2 CCN(C)CC(=O)O D97398 [0,1,0,0,0,0|1,0,1]=3 104 B7R0.2 CC[C@H](C)CC(=O)O 63956 [0,1,0,0,0,0|0,0,2]=3 105 B7R0.2 CC[C@H](C)CC(=O)O 63972 [0,1,0,0,0,0|0,0,2]=3 106 B7R0.2 CC[C@H](C)NC(N)=O D95824 [0,1,0,0,0,0|2,0,1]=4 107 B7R0.2 CC[C@H](N)CC(=O)O 52001 [0,1,0,0,0,0|1,0,2]=4 108 B7R0.2 CC[C@H](N)CC(=O)O 52002 [0,1,0,0,0,0|1,0,2]=4 109 B7R0.2 CC[C@H](N)CC(=O)O Y10914 [0,1,0,0,0,0|1,0,2]=4 110 B7R0.2 CC[C@H](N)CC(=O)O Y11199 [0,1,0,0,0,0|1,0,2]=4 111 B7R0.2 CN(C)CC(=O)NN 74122 [0,1,0,0,0,0|2,0,1]=4 112 B7R0.2 CNC(=O)NC(C)=O D88213 [0,1,0,0,0,0|3,0,0]=4 113 B7R0.2 COC(=O)C=C(C)C F11280 [0,1,0,0,0,0|0,0,0]=1 114 B7R0.2 COC(=O)CC(=O)Cl D78113 [0,1,0,0,0,0|2,0,1]=4 115 B7R0.2 COC(=O)CC(=O)O 36101 [0,1,0,0,0,0|1,0,1]=3 116 B7R0.2 COC(=O)CC(=O)[O-] 20517 [0,1,0,0,0,0|1,0,2]=4 117 B7R0.2 COC(=O)CC(C)=O D70329 [0,1,0,0,0,0|1,0,1]=3 118 B7R0.2 COC(=O)CC(C)C 79108 [0,1,0,0,0,0|0,0,2]=3 119 B7R0.2 COC(=O)CC(N)=O 36581 [0,1,0,0,0,0|2,0,1]=4 120 B7R0.2 COC(=O)CC(N)=S AC2409 [0,1,0,0,0,0|2,0,1]=4 121 B7R0.2 COC(=O)CN(C)C H10578 [0,1,0,0,0,0|1,0,1]=3 122 B7R0.2 COC(=O)C[C@H](C)Br O11908 [0,1,0,0,0,0|1,0,2]=4 123 B7R0.2 COC(=O)C[C@H](C)N 75000 [0,1,0,0,0,0|1,0,2]=4 124 B7R0.2 COC(=O)C[C@H](C)N 75001 [0,1,0,0,0,0|1,0,2]=4 125 B7R0.2 COC(=O)C[C@H](C)N F14792 [0,1,0,0,0,0|1,0,2]=4 126 B7R0.2 COC(=O)C[C@H](C)O AC7720 [0,1,0,0,0,0|1,0,2]=4 127 B7R0.2 COC(=O)C[C@H](C)O C14861 [0,1,0,0,0,0|1,0,2]=4 128 B7R0.2 COC(=O)C[C@H](C)O F15447 [0,1,0,0,0,0|1,0,2]=4 129 B7R0.2 COC(=O)\C=C(/C)N 44431 [0,1,0,0,0,0|1,0,0]=2 130 B7R0.2 COC(=O)\C=C(\C)N 28478 [0,1,0,0,0,0|1,0,0]=2 131 B7R0.2 C\C(C=O)=C/N(C)C O10882 [0,1,0,0,0,0|2,0,0]=3 132 B7R0.2 NC[C@@H](N)CC(=O)O D82928 [0,1,0,0,0,0|1,0,2]=4 133 B7R0.2 NC[C@@H](O)CC(=O)O 52129 [0,1,0,0,0,0|1,0,2]=4 134 B7R0.2 NC[C@@H](O)CC(=O)O 52130 [0,1,0,0,0,0|1,0,2]=4 135 B7R0.2 NC[C@@H](O)CC(=O)O AB3028 [0,1,0,0,0,0|1,0,2]=4 136 B7R0.2 N[C@H](CO)CC(=O)O 27226 [0,1,0,0,0,0|1,0,2]=4 137 B7R0.9 CC(=O)CC(C)(C)C A10213 [0,1,0,0,0,0|1,0,2]=4 138 B7R0.9 CC(=O)CC(C)(C)N 30483 [0,1,0,0,0,0|1,0,2]=4 139 B7R0.9 CC(=O)CC(C)(C)S D95275 [0,1,0,0,0,0|1,0,2]=4 140 B7R0.9 CC(=O)N[Si](C)(C)C D92366 [0,1,0,0,0,0|2,1,0]=4 141 B7R0.9 CC(C)(Br)CC(=O)O D84403 [0,1,0,0,0,0|0,0,2]=3 142 B7R0.9 CC(C)(C)CC(=O)Cl P18012 [0,1,0,0,0,0|1,0,2]=4 143 B7R0.9 CC(C)(C)CC(=O)O D78179 [0,1,0,0,0,0|0,0,2]=3 144 B7R0.9 CC(C)(C)OC(N)=O AB3345 [0,1,0,0,0,0|2,0,1]=4 145 B7R0.9 CC(C)(N)CC(=O)O 33076 [0,1,0,0,0,0|0,0,2]=3 146 B7R0.9 CC(C)(O)CC(=O)O A10925 [0,1,0,0,0,0|0,0,2]=3 147 B7R0.9 CS(=O)(=O)CC(=O)O 29030 [0,1,0,0,0,0|2,0,1]=4 148 B7R0.9 C[N+](C)(C)CC(=O)[O-] 70061 [0,1,0,0,0,0|1,0,2]=4 149 B7R0.16 C=C(C)C(=O)N(C)C S12120 [0,1,0,0,0,0|3,0,0]=4 150 B7R0.16 CC(=O)C(C)C(C)=O D84195 [0,1,0,0,0,0|2,0,1]=4 151 B7R0.16 CC(=O)C(Cl)C(C)=O D89382 [0,1,0,0,0,0|2,0,1]=4 152 B7R0.16 CC(C(=O)O)C(=O)O AC1639 [0,1,0,0,0,0|2,0,1]=4 153 B7R0.16 CC(C)=C(Cl)N(C)C 58064 [0,1,0,0,0,0|3,0,0]=4 154 B7R0.16 CC(C)C(=O)C(=O)O 31009 [0,1,0,0,0,0|0,0,1]=2 155 B7R0.16 CC(C)C(=O)C(=O)[O-] O12076 [0,1,0,0,0,0|0,0,2]=3 156 B7R0.16 CC(C)[C@H](Br)C(=O)O A10761 [0,1,0,0,0,0|0,0,2]=3 157 B7R0.16 CC(C)[C@H](Br)C(=O)O FD1208 [0,1,0,0,0,0|0,0,2]=3 158 B7R0.16 CC(C)[C@H](N)C(=O)O AC7511 [0,1,0,0,0,0|0,0,2]=3 159 B7R0.16 CC(C)[C@H](N)C(N)=O 35750 [0,1,0,0,0,0|1,0,2]=4 160 B7R0.16 CC(C)[C@H](N)C(N)=O F14574 [0,1,0,0,0,0|1,0,2]=4 161 B7R0.16 CC(C)[C@H](O)C(=O)O C10550 [0,1,0,0,0,0|0,0,2]=3 162 B7R0.16 CC(C)[C@H](O)C(=O)O F19720 [0,1,0,0,0,0|0,0,2]=3 163 B7R0.16 CC(C)[C@H](O)C(=O)O S12088 [0,1,0,0,0,0|0,0,2]=3 164 B7R0.16 CC(O)C(N)C(=O)O 39304 [0,1,0,0,0,0|1,0,2]=4 165 B7R0.16 CN(C)C(=O)C(=O)O 70322 [0,1,0,0,0,0|1,0,0]=2 166 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 73726 [0,1,0,0,0,0|1,0,2]=4 167 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O AC7878 [0,1,0,0,0,0|1,0,2]=4 168 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O D95822 [0,1,0,0,0,0|1,0,2]=4 169 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 20600 [0,1,0,0,0,0|1,0,2]=4 170 B7R0.16 C[C@H](O)[C@H](N)C(=O)O CX1250 [0,1,0,0,0,0|1,0,2]=4 171 B7R0.16 NC(C(=O)O)C(=O)O F20577 [0,1,0,0,0,0|2,0,1]=4 172 B7R0.16 O=C(O)C(=O)C(Br)Br O10902 [0,1,0,0,0,0|2,0,1]=4 173 B7R0.16 O=C([O-])C(=O)C(=O)O D91793 [0,1,0,0,0,0|2,0,0]=3 174 B7R1.2 CC1=CC(=O)CC1 H10654 [0,0,0,1,0,0|1,0,0]=2 175 B7R1.2 CC1=CC(Br)=CS1 33723 [0,0,0,1,0,0|3,0,0]=4 176 B7R1.2 CC1=CC(Br)=NN1 25205 [0,0,0,1,0,0|3,0,0]=4 177 B7R1.2 CC1=CC(Br)=NO1 W10495 [0,0,0,1,0,0|3,0,0]=4 178 B7R1.2 CC1=CC(C)=NN1 P19711 [0,0,0,1,0,0|3,0,0]=4 179 B7R1.2 CC1=CC(C)=NO1 75710 [0,0,0,1,0,0|2,0,0]=3 180 B7R1.2 CC1=CC(I)=NN1 P13869 [0,0,0,1,0,0|3,0,0]=4 181 B7R1.2 CC1=CC(N)=NO1 52801 [0,0,0,1,0,0|3,0,0]=4 182 B7R1.2 CC1=CC(O)=NN1 A50988 [0,0,0,1,0,0|2,0,0]=3 183 B7R1.2 CC1=CC(O)=NO1 78261 [0,0,0,1,0,0|2,0,0]=3 184 B7R1.2 CC1=CNC(C)=C1 28362 [0,0,0,1,0,0|2,0,1]=4 185 B7R1.2 CC1=COC(C)=N1 T71266 [0,0,0,1,0,0|2,0,1]=4 186 B7R1.2 CC1=COC(N)=N1 30309 [0,0,0,1,0,0|2,0,1]=4 187 B7R1.2 CC1=CSC(=O)N1 S10245 [0,0,0,1,0,0|1,1,1]=4 188 B7R1.2 CC1=NN=C(O)S1 E10313 [0,0,0,1,0,0|3,0,0]=4 189 B7R1.2 CC1=NNC(=O)C1 AC8022 [0,0,0,1,0,0|2,0,1]=4 190 B7R1.2 CC1=NNC(=O)O1 24445 [0,0,0,1,0,0|3,0,0]=4 191 B7R1.2 CC1=NNC(Br)=C1 36545 [0,0,0,1,0,0|3,0,0]=4 192 B7R1.2 CC1=NNC(Cl)=C1 20413 [0,0,0,1,0,0|3,0,0]=4 193 B7R1.2 CC1=NNC(N)=C1 51350 [0,0,0,1,0,0|3,0,0]=4 194 B7R1.2 CC1=NNC(O)=C1 P10123 [0,0,0,1,0,0|2,0,0]=3 195 B7R1.2 CC1=NOC(N)=C1 71003 [0,0,0,1,0,0|2,0,0]=3 196 B7R1.2 CC1=NSC(Br)=C1 35562 [0,0,0,1,0,0|2,1,0]=4 197 B7R1.2 CC1=NSC(N)=C1 64312 [0,0,0,1,0,0|2,1,0]=4 198 B7R1.2 CC1COS(=O)O1 D91602 [0,0,0,1,0,0|2,0,1]=4 199 B7R1.2 C[C@@H]1CNC(=O)C1 P10078 [0,0,0,1,0,0|1,0,2]=4 200 B7R1.2 C[C@H]1CCC(=O)C1 F10505 [0,0,0,1,0,0|1,0,2]=4 201 B7R1.2 C[C@H]1CCC(=O)N1 D72848 [0,0,0,1,0,0|2,0,1]=4 202 B7R1.2 C[C@H]1CCC(=O)O1 P20539 [0,0,0,1,0,0|2,0,1]=4 203 B7R1.2 C[C@H]1COC(=O)O1 28658 [0,0,0,1,0,0|1,0,1]=3 204 B7R1.2 NC1=CC(=O)N=N1 D97375 [0,0,0,1,0,0|3,0,0]=4 205 B7R1.2 NC1=CC(O)=NN1 F31400 [0,0,0,1,0,0|3,0,0]=4 206 B7R1.2 NC1=NNC(O)=C1 38193 [0,0,0,1,0,0|3,0,0]=4 207 B7R1.2 N[C@@H]1COC(=O)C1 FD1172 [0,0,0,1,0,0|1,0,2]=4 208 B7R1.2 O=C1CCC(=O)C1 23085 [0,0,0,1,0,0|2,0,1]=4 209 B7R1.2 O=C1CCC(=O)O1 D78120 [0,0,0,1,0,0|3,0,0]=4 210 B7R1.2 O=C1CNC(=O)N1 D70295 [0,0,0,1,0,0|3,0,0]=4 211 B7R1.2 O=C1CNC(=O)O1 64800 [0,0,0,1,0,0|3,0,0]=4 212 B7R1.2 O=C1COC(=O)C1 T72521 [0,0,0,1,0,0|1,0,1]=3 213 B7R1.2 O=C1CSC(=O)N1 AC7504 [0,0,0,1,0,0|2,1,0]=4 214 B7R1.2 O=C1C[C@H](O)CO1 H11711 [0,0,0,1,0,0|1,0,2]=4 215 B7R1.2 O=C1OC[C@H](Cl)O1 C13865 [0,0,0,1,0,0|2,0,1]=4 216 B7R1.2 O=C1OC[C@H](F)O1 FD2018 [0,0,0,1,0,0|2,0,1]=4 217 B7R1.12 O=C(O)C1CC1F CS2163 [0,0,0,1,0,0|1,0,2]=4 218 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS1221 [0,0,0,1,0,0|1,0,2]=4 219 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS1224 [0,0,0,1,0,0|1,0,2]=4 220 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS2019 [0,0,0,1,0,0|1,0,2]=4 221 B7R1.12 O=C(O)[C@H]1C[C@@H]1F CS1503 [0,0,0,1,0,0|1,0,2]=4 222 B7R1.20 O=C(O)CC1CC1 CL4520 [0,0,0,1,0,0|0,0,2]=3 223 B5R0.5 C=C(Br)C(=O)O AB10359 [0,0,0,0,1,0|1,0,1]=3 224 B5R0.5 C=C(C)C(=C)C F14891 [0,0,0,0,1,0|2,0,1]=4 225 B5R0.5 C=C(C)C(=O)[O-] F16474 [0,0,0,0,1,0|0,0,2]=3 226 B5R0.5 C=C(Cl)C(=O)O D93171 [0,0,0,0,1,0|1,0,1]=3 227 B5R0.5 C=C(F)C(=O)O 29128 [0,0,0,0,1,0|1,0,1]=3 228 B5R0.5 CC(=O)C(=O)[O-] D77796 [0,0,0,0,1,0|1,0,1]=3 229 B5R0.5 CC(=O)C(=O)[O-] D97786 [0,0,0,0,1,0|1,0,1]=3 230 B5R0.5 CC(=O)C(=O)[O-] H10783 [0,0,0,0,1,0|1,0,1]=3 231 B5R0.5 CC(=O)C(=O)[O-] H11289 [0,0,0,0,1,0|1,0,1]=3 232 B5R0.5 CC(=O)C(C)=O W18292 [0,0,0,0,1,0|2,0,0]=3 233 B5R0.5 CC(=O)N(C)C D88939 [0,0,0,0,1,0|2,0,0]=3 234 B5R0.5 CC(=O)[C@H](C)Br AT12822 [0,0,0,0,1,0|2,0,1]=4 235 B5R0.5 CC(=O)[C@H](C)S D91540 [0,0,0,0,1,0|2,0,1]=4 236 B5R0.5 CC(C)=C(C)Br F16090 [0,0,0,0,1,0|2,0,0]=3 237 B5R0.5 CC(C)B(O)O 33150 [0,0,0,0,1,0|1,0,2]=4 238 B5R0.5 CC(C)C(=N)N 73979 [0,0,0,0,1,0|2,0,1]=4 239 B5R0.5 CC(C)C(=O)[O-] D91080 [0,0,0,0,1,0|0,0,2]=3 240 B5R0.5 CC(C)C(N)=O 28439 [0,0,0,0,1,0|1,0,1]=3 241 B5R0.5 CC(C)C(N)=S 80829 [0,0,0,0,1,0|1,1,1]=4 242 B5R0.5 CC(C)[N+](=O)[O-] D95323 [0,0,0,0,1,0|1,0,2]=4 243 B5R0.5 CC(O)C(=O)[O-] F16480 [0,0,0,0,1,0|1,0,2]=4 244 B5R0.5 CN(C)C(=N)N 71016 [0,0,0,0,1,0|3,0,0]=4 245 B5R0.5 CN(C)C(=S)Cl AT19615 [0,0,0,0,1,0|2,1,0]=4 246 B5R0.5 CN(C)C(=S)[S-] D89765 [0,0,0,0,1,0|1,2,0]=4 247 B5R0.5 CN(C)C(N)=O D89723 [0,0,0,0,1,0|2,0,0]=3 248 B5R0.5 CN(C)C(N)=S F19159 [0,0,0,0,1,0|2,1,0]=4 249 B5R0.5 C[C@H](Br)C(=O)Br 13146 [0,0,0,0,1,0|2,0,1]=4 250 B5R0.5 C[C@H](Br)C(=O)Cl D89048 [0,0,0,0,1,0|2,0,1]=4 251 B5R0.5 C[C@H](Br)C(=O)O 70715 [0,0,0,0,1,0|1,0,1]=3 252 B5R0.5 C[C@H](Br)C(=O)O H10882 [0,0,0,0,1,0|1,0,1]=3 253 B5R0.5 C[C@H](Br)C(N)=O D71122 [0,0,0,0,1,0|2,0,1]=4 254 B5R0.5 C[C@H](Cl)C(=O)Cl W13261 [0,0,0,0,1,0|2,0,1]=4 255 B5R0.5 C[C@H](Cl)C(=O)O 36674 [0,0,0,0,1,0|1,0,1]=3 256 B5R0.5 C[C@H](Cl)C(=O)O F16436 [0,0,0,0,1,0|1,0,1]=3 257 B5R0.5 C[C@H](F)C(=O)O N12158 [0,0,0,0,1,0|1,0,1]=3 258 B5R0.5 C[C@H](N)C(=O)O 30773 [0,0,0,0,1,0|1,0,1]=3 259 B5R0.5 C[C@H](N)C(=O)O C75806 [0,0,0,0,1,0|1,0,1]=3 260 B5R0.5 C[C@H](N)C(=O)O D72543 [0,0,0,0,1,0|1,0,1]=3 261 B5R0.5 C[C@H](N)C(=O)O D84362 [0,0,0,0,1,0|1,0,1]=3 262 B5R0.5 C[C@H](N)C(N)=O 23091 [0,0,0,0,1,0|2,0,1]=4 263 B5R0.5 C[C@H](N)C(N)=O 30751 [0,0,0,0,1,0|2,0,1]=4 264 B5R0.5 C[C@H](N)C(N)=O 30913 [0,0,0,0,1,0|2,0,1]=4 265 B5R0.5 C[C@H](N)C(N)=O 34538 [0,0,0,0,1,0|2,0,1]=4 266 B5R0.5 C[C@H](O)C(=O)O D71144 [0,0,0,0,1,0|1,0,1]=3 267 B5R0.5 C[C@H](O)C(=O)O F14892 [0,0,0,0,1,0|1,0,1]=3 268 B5R0.5 C[C@H](O)C(=O)[O-] D91256 [0,0,0,0,1,0|1,0,2]=4 269 B5R0.5 C[C@H](O)C(=O)[O-] H11285 [0,0,0,0,1,0|1,0,2]=4 270 B5R0.5 C[C@H](O)C(=O)[O-] H12049 [0,0,0,0,1,0|1,0,2]=4 271 B5R0.5 C[C@H](O)C(N)=O AC1144 [0,0,0,0,1,0|2,0,1]=4 272 B5R0.5 C[N+](C)=C(Cl)Cl D89890 [0,0,0,0,1,0|3,0,0]=4 273 B5R0.5 NC(=O)C(=O)O A10798 [0,0,0,0,1,0|2,0,0]=3 274 B5R0.5 NC(=O)C(=O)[O-] 78317 [0,0,0,0,1,0|2,0,1]=4 275 B5R0.5 NC(=O)C(=O)[O-] D91824 [0,0,0,0,1,0|2,0,1]=4 276 B5R0.5 NC(=O)C(N)=O D70377 [0,0,0,0,1,0|3,0,0]=4 277 B5R0.5 O=C(O)C(=O)O 35743 [0,0,0,0,1,0|2,0,0]=3 278 B5R0.5 O=C(O)C(=O)O C11246 [0,0,0,0,1,0|2,0,0]=3 279 B5R0.5 O=C(O)C(F)F FD2068 [0,0,0,0,1,0|2,0,1]=4 280 B5R0.5 O=C(O)[C@@H](F)Br AC1541 [0,0,0,0,1,0|2,0,1]=4 281 B5R0.5 O=C([O-])C(=O)[O-] 11920 [0,0,0,0,1,0|2,0,1]=4 282 B5R0.5 O=C([O-])C(=O)[O-] C13296 [0,0,0,0,1,0|2,0,1]=4 283 B7R0.6 C=C(C)CCC(=O)O 80208 [0,0,0,0,0,1|0,0,2]=3 284 B7R0.6 C=C(C)COC(C)=O D88456 [0,0,0,0,0,1|1,0,2]=4 285 B7R0.6 CC(=O)CCC(=O)O D70802 [0,0,0,0,0,1|1,0,1]=3 286 B7R0.6 CC(=O)CCC(=O)[O-] H10799 [0,0,0,0,0,1|1,0,2]=4 287 B7R0.6 CC(=O)CCC(C)=O D71099 [0,0,0,0,0,1|2,0,1]=4 288 B7R0.6 CC(=O)CCN(C)C D82201 [0,0,0,0,0,1|2,0,1]=4 289 B7R0.6 CC(=O)CNC(C)=O 83215 [0,0,0,0,0,1|2,0,1]=4 290 B7R0.6 CC(=O)NCC(=O)O AC8343 [0,0,0,0,0,1|1,0,1]=3 291 B7R0.6 CC(=O)NNC(C)=O D87230 [0,0,0,0,0,1|3,0,0]=4 292 B7R0.6 CC(=O)OCC(=O)Cl S12356 [0,0,0,0,0,1|2,0,1]=4 293 B7R0.6 CC(=O)OCC(=O)O D81772 [0,0,0,0,0,1|1,0,1]=3 294 B7R0.6 CC(=O)SCC(=O)O H12044 [0,0,0,0,0,1|1,0,1]=3 295 B7R0.6 CC(=O)\C=C\C(=O)O D82816 [0,0,0,0,0,1|1,0,0]=2 296 B7R0.6 CC(C)CCC(=O)O 28835 [0,0,0,0,0,1|0,0,2]=3 297 B7R0.6 CC(C)\C=C\C(=O)O D91297 [0,0,0,0,0,1|0,0,1]=2 298 B7R0.6 CN(C)CCC(=O)O 30383 [0,0,0,0,0,1|1,0,1]=3 299 B7R0.6 CN(C)CCC(=O)O 35949 [0,0,0,0,0,1|1,0,1]=3 300 B7R0.6 CN(C)\C=C\[N+](=O)[O-] AC7545 [0,0,0,0,0,1|2,0,1]=4 301 B7R0.6 C[S+](C)CCC(=O)O 74954 [0,0,0,0,0,1|1,0,1]=3 302 B7R0.6 N=C(N)NCC(=O)O AC2229 [0,0,0,0,0,1|2,0,1]=4 303 B7R0.6 NC(=O)NCC(=O)O AT23074 [0,0,0,0,0,1|2,0,1]=4 304 B7R0.6 NC(=O)\C=C/C(=O)O A11397 [0,0,0,0,0,1|2,0,0]=3 305 B7R0.6 NC(=O)\C=C\C(N)=O 11623 [0,0,0,0,0,1|3,0,0]=4 306 B7R0.6 O=C(Cl)\C=C\C(=O)Cl F16579 [0,0,0,0,0,1|3,0,0]=4 307 B7R0.6 O=C(O)C#CC(=O)O F15439 [0,0,0,0,0,1|2,0,1]=4 308 B7R0.6 O=C(O)CCC(=O)O AB7710 [0,0,0,0,0,1|2,0,1]=4 309 B7R0.6 O=C(O)CCC(=O)O D80729 [0,0,0,0,0,1|2,0,1]=4 310 B7R0.6 O=C(O)\C=C\C(=O)O D85166 [0,0,0,0,0,1|2,0,0]=3 311 B7R0.6 O=C([O-])\C=C/C(=O)O D91269 [0,0,0,0,0,1|2,0,0]=3 312 B7R0.6 O=C([O-])\C=C\C(=O)[O-] C13410 [0,0,0,0,0,1|2,0,1]=4 313 B7R0.6 O=C([O-])\C=C\C(=O)[O-] S10750 [0,0,0,0,0,1|2,0,1]=4 314 B4R0.1 C#CC(=O)O F10329 [2,0,0,0,0,0|0,0,2]=4 315 B4R0.1 C=C(C)C=O H10713 [2,0,0,0,0,0|0,0,1]=3 316 B4R0.1 C=C(C)CO H10780 [2,0,0,0,0,0|0,0,2]=4 317 B4R0.1 C=CC(=O)[O-] D88317 [2,0,0,0,0,0|0,0,1]=3 318 B4R0.1 C=CC(=O)[O-] H10710 [2,0,0,0,0,0|0,0,1]=3 319 B4R0.1 C=C[C@H](C)O W13854 [2,0,0,0,0,0|1,0,1]=4 320 B4R0.1 C=NN(C)C T72047 [2,0,0,0,0,0|2,0,0]=4 321 B4R0.1 CC(=N)NO 74820 [2,0,0,0,0,0|2,0,0]=4 322 B4R0.1 CC(=O)NO 78370 [2,0,0,0,0,0|2,0,0]=4 323 B4R0.1 CC(C)=CBr 29237 [2,0,0,0,0,0|1,0,0]=3 324 B4R0.1 CC(C)=NO D70154 [2,0,0,0,0,0|1,0,0]=3 325 B4R0.1 CC(C)NO 77595 [2,0,0,0,0,0|1,0,1]=4 326 B4R0.1 CCC(N)=O O12053 [2,0,0,0,0,0|1,0,1]=4 327 B4R0.1 CN(C)C=S 70822 [2,0,0,0,0,0|1,1,0]=4 328 B4R0.1 CN(C)N=O AT21751 [2,0,0,0,0,0|2,0,0]=4 329 B4R0.1 CNC(=O)Cl D81983 [2,0,0,0,0,0|2,0,0]=4 330 B4R0.1 CNC(N)=O AC8061 [2,0,0,0,0,0|2,0,0]=4 331 B4R0.1 COC(N)=O D86342 [2,0,0,0,0,0|2,0,0]=4 332 B4R0.1 CSC(C)=O D82067 [2,0,0,0,0,0|2,0,0]=4 333 B4R0.1 C[N+](C)=CCl D89427 [2,0,0,0,0,0|2,0,0]=4 334 B4R0.1 C\C(N)=N\O 35620 [2,0,0,0,0,0|2,0,0]=4 335 B4R0.1 NCC(=O)O D70890 [2,0,0,0,0,0|1,0,1]=4 336 B4R0.1 NCC(=O)O F21278 [2,0,0,0,0,0|1,0,1]=4 337 B4R0.1 O=C(O)CO D78078 [2,0,0,0,0,0|1,0,1]=4 338 B4R0.1 O=CC(=O)O D70821 [2,0,0,0,0,0|1,0,0]=3 339 B4R0.1 O=CC(=O)O F14188 [2,0,0,0,0,0|1,0,0]=3 340 B4R0.2 CCNC=O F19558 [2,0,0,0,0,0|1,0,1]=4 341 B4R0.2 C\C=C/CC D91891 [2,0,0,0,0,0|1,0,1]=4 342 B4R0.2 C\C=C\OC 28751 [2,0,0,0,0,0|2,0,0]=4 343 B4R0.2 O=C[N-]C=O 78203 [2,0,0,0,0,0|2,0,0]=4 344 B6R0.1 C#C\C(C)=C/CO D70132 [1,1,0,0,0,0|0,0,2]=4 345 B6R0.1 C=CCC(=O)OC F15018 [1,1,0,0,0,0|0,0,2]=4 346 B6R0.1 CC#CC(=O)OC D73343 [1,1,0,0,0,0|0,0,2]=4 347 B6R0.1 CCOC(=O)CO 39380 [1,1,0,0,0,0|1,0,1]=4 348 B6R0.1 CCOC(=O)OC A11149 [1,1,0,0,0,0|1,0,1]=4 349 B6R0.1 CNCC(=O)OC 73733 [1,1,0,0,0,0|1,0,1]=4 350 B6R0.1 COC(=O)CSC D87959 [1,1,0,0,0,0|1,0,1]=4 351 B6R0.1 COC(=O)\C=C/I C75918 [1,1,0,0,0,0|1,0,0]=3 352 B6R0.1 CONC(=O)OC D81547 [1,1,0,0,0,0|2,0,0]=4 353 B6R0.1 CS[C@@H](C)CC=O D91557 [1,1,0,0,0,0|0,0,2]=4 354 B6R0.1 C\C(=C/N=O)NO 74110 [1,1,0,0,0,0|2,0,0]=4 355 B6R0.1 C\C=C\C(=O)CC 74326 [1,1,0,0,0,0|1,0,0]=3 356 B6R0.3 C=CC(=O)N(C)C D70136 [1,1,0,0,0,0|2,0,0]=4 357 B6R0.3 C=CC(=O)N(C)C D78231 [1,1,0,0,0,0|2,0,0]=4 358 B6R0.3 CC(=O)\C(C)=N\O F21281 [1,1,0,0,0,0|2,0,0]=4 359 B6R0.3 CC(C)C(=N)NO 71448 [1,1,0,0,0,0|1,0,1]=4 360 B6R0.3 CC(C)C(=N)NO AC7221 [1,1,0,0,0,0|1,0,1]=4 361 B6R0.3 CC(C)\C(N)=N\O 71215 [1,1,0,0,0,0|1,0,1]=4 362 B6R0.3 CCC(=O)C(=O)O O10846 [1,1,0,0,0,0|0,0,1]=3 363 B6R0.3 CCC(=O)C(=O)[O-] TD8090 [1,1,0,0,0,0|0,0,2]=4 364 B6R0.3 CC[C@H](Br)C(=O)O P18633 [1,1,0,0,0,0|0,0,2]=4 365 B6R0.3 CC[C@H](Br)C(=O)O P18634 [1,1,0,0,0,0|0,0,2]=4 366 B6R0.3 CC[C@H](C)C(=O)O 88657 [1,1,0,0,0,0|0,0,2]=4 367 B6R0.3 CC[C@H](C)C(=O)O 88663 [1,1,0,0,0,0|0,0,2]=4 368 B6R0.3 CC[C@H](Cl)C(=O)O D89205 [1,1,0,0,0,0|0,0,2]=4 369 B6R0.3 CC[C@H](N)C(=O)O 11781 [1,1,0,0,0,0|0,0,2]=4 370 B6R0.3 CC[C@H](N)C(=O)O 23105 [1,1,0,0,0,0|0,0,2]=4 371 B6R0.3 CC[C@H](N)C(=O)O 25309 [1,1,0,0,0,0|0,0,2]=4 372 B6R0.3 CC[C@H](N)C(=O)O 80046 [1,1,0,0,0,0|0,0,2]=4 373 B6R0.3 CC[C@H](O)C(=O)O 24676 [1,1,0,0,0,0|0,0,2]=4 374 B6R0.3 CC[C@H](O)C(=O)O A11368 [1,1,0,0,0,0|0,0,2]=4 375 B6R0.3 CC[C@H](O)C(=O)O D90822 [1,1,0,0,0,0|0,0,2]=4 376 B6R0.3 CN(C)C(=O)CO C77616 [1,1,0,0,0,0|1,0,1]=4 377 B6R0.3 CNC(=O)C(=O)O W11373 [1,1,0,0,0,0|1,0,0]=3 378 B6R0.3 CN[C@@H](C)C(=O)O 28475 [1,1,0,0,0,0|1,0,1]=4 379 B6R0.3 CN[C@@H](C)C(=O)O FD21004 [1,1,0,0,0,0|1,0,1]=4 380 B6R0.3 CN[C@@H](C)C(=O)O FD21006 [1,1,0,0,0,0|1,0,1]=4 381 B6R0.3 COC(=O)C(=O)Cl 28805 [1,1,0,0,0,0|2,0,0]=4 382 B6R0.3 COC(=O)C(=O)[O-] S12240 [1,1,0,0,0,0|1,0,1]=4 383 B6R0.3 CO[C@@H](C)C(=O)O 25435 [1,1,0,0,0,0|1,0,1]=4 384 B6R0.3 CO[C@@H](C)C(=O)O 77786 [1,1,0,0,0,0|1,0,1]=4 385 B6R0.3 CO[C@@H](C)C(=O)O CS1158 [1,1,0,0,0,0|1,0,1]=4 386 B6R0.3 C\C=C(/C)C(=O)Cl F11166 [1,1,0,0,0,0|1,0,0]=3 387 B6R0.3 C\C=C(/C)C(=O)O D78012 [1,1,0,0,0,0|0,0,0]=2 388 B6R0.3 C\C=C(\C)C(=O)O 11732 [1,1,0,0,0,0|0,0,0]=2 389 B6R0.3 O=C(O)C(=O)CBr 21724 [1,1,0,0,0,0|1,0,1]=4 390 B6R0.4 C=CCCC(=O)O O12040 [1,1,0,0,0,0|0,0,2]=4 391 B6R0.4 CC(C)=CCCBr F19983 [1,1,0,0,0,0|1,0,1]=4 392 B6R0.4 CCC#CC(=O)O D84135 [1,1,0,0,0,0|0,0,2]=4 393 B6R0.4 CCSCC(=O)O D95699 [1,1,0,0,0,0|0,0,2]=4 394 B6R0.4 CC\C=C\C(=O)O D72497 [1,1,0,0,0,0|0,0,0]=2 395 B6R0.4 CC\C=C\C(=O)O P17755 [1,1,0,0,0,0|0,0,0]=2 396 B6R0.4 CN(C)\C=C\C#N 60560 [1,1,0,0,0,0|2,0,0]=4 397 B6R0.4 CN(C)\C=C\C=O F17473 [1,1,0,0,0,0|1,0,0]=3 398 B6R0.4 CNCCC(=O)O 29150 [1,1,0,0,0,0|0,0,2]=4 399 B6R0.4 CNCCC(=O)O C76064 [1,1,0,0,0,0|0,0,2]=4 400 B6R0.4 COCCC(=O)O F14687 [1,1,0,0,0,0|0,0,2]=4 401 B6R0.4 CO\C=C\C(C)=O D78013 [1,1,0,0,0,0|1,0,0]=3 402 B6R0.4 CO\C=C\C(C)=O F50213 [1,1,0,0,0,0|1,0,0]=3 403 B6R0.4 CSCCC(=O)O D87669 [1,1,0,0,0,0|0,0,2]=4 404 B6R0.4 C\C=C\CC(=O)O D92067 [1,1,0,0,0,0|0,0,0]=2 405 B6R0.4 NCCCC(=O)O D70585 [1,1,0,0,0,0|0,0,2]=4 406 B6R0.4 O=C(O)C#CCO 25830 [1,1,0,0,0,0|0,0,2]=4 407 B6R0.4 O=C(O)CCCBr 20498 [1,1,0,0,0,0|0,0,2]=4 408 B6R0.4 O=C(O)CCCCl F19286 [1,1,0,0,0,0|0,0,2]=4 409 B6R0.4 O=C(O)CCCS F20547 [1,1,0,0,0,0|0,0,2]=4 410 B6R0.4 O=C(O)\C=C\CBr 84952 [1,1,0,0,0,0|0,0,0]=2 411 B6R0.4 O=CNCC(=O)O AC8948 [1,1,0,0,0,0|1,0,1]=4 412 B6R0.4 OB(O)\C=C\CCl D70436 [1,1,0,0,0,0|1,0,1]=4 413 B6R0.5 CC(C)(C)CC=O 60546 [1,1,0,0,0,0|0,0,2]=4 414 B6R0.5 CC(C)(C)NC=O D88776 [1,1,0,0,0,0|1,0,1]=4 415 B6R0.7 CC(=O)C(C)(C)Br F20882 [0,1,0,0,1,0|1,0,1]=4 416 B6R0.7 CC(=O)C(C)(C)O D88126 [0,1,0,0,1,0|1,0,1]=4 417 B6R0.7 CC(C)(Br)C(=O)Br H11248 [0,1,0,0,1,0|1,0,1]=4 418 B6R0.7 CC(C)(Br)C(N)=O 29749 [0,1,0,0,1,0|1,0,1]=4 419 B6R0.7 CC(C)(C)C(=O)O D78007 [0,1,0,0,1,0|0,0,1]=3 420 B6R0.7 CC(C)(C)C(=O)[O-] D70697 [0,1,0,0,1,0|0,0,2]=4 421 B6R0.7 CC(C)(C)C(=O)[O-] D97172 [0,1,0,0,1,0|0,0,2]=4 422 B6R0.7 CC(C)(C)C(=O)[O-] F16483 [0,1,0,0,1,0|0,0,2]=4 423 B6R0.7 CC(C)(C)C(=O)[O-] H10729 [0,1,0,0,1,0|0,0,2]=4 424 B6R0.7 CC(C)(C)C(=O)[O-] T70538 [0,1,0,0,1,0|0,0,2]=4 425 B6R0.7 CC(C)(C)C(N)=O AC2528 [0,1,0,0,1,0|1,0,1]=4 426 B6R0.7 CC(C)(F)C(=O)O 83418 [0,1,0,0,1,0|0,0,1]=3 427 B6R0.7 CC(C)(N)C(=O)O AC8052 [0,1,0,0,1,0|0,0,1]=3 428 B6R0.7 CC(C)(N)C(N)=O 32273 [0,1,0,0,1,0|1,0,1]=4 429 B6R0.7 CC(C)(O)C(=O)O S12287 [0,1,0,0,1,0|0,0,1]=3 430 B6R0.7 CC(C)(O)C(N)=O AC8009 [0,1,0,0,1,0|1,0,1]=4 431 B6R0.7 CC(F)(F)C(=O)O FD2064 [0,1,0,0,1,0|1,0,1]=4 432 B8R0.9 CCC(=O)CCC(=O)O D93322 [0,1,0,0,0,1|1,0,1]=4 433 B8R0.9 CNC(=O)\C=C/C(=O)O D91423 [0,1,0,0,0,1|1,0,0]=3 434 B8R0.9 COC(=O)CCC(=O)O 73736 [0,1,0,0,0,1|1,0,1]=4 435 B8R0.9 COC(=O)CCC(C)=O H11992 [0,1,0,0,0,1|1,0,1]=4 436 B8R0.9 COC(=O)CCN(C)C 32618 [0,1,0,0,0,1|1,0,1]=4 437 B8R0.9 COC(=O)NCC(=O)O S10575 [0,1,0,0,0,1|1,0,1]=4 438 B8R0.9 COC(=O)\C=C\C(=O)O A11518 [0,1,0,0,0,1|1,0,0]=3 439 B8R0.9 NCC(=O)CCC(=O)O 22878 [0,1,0,0,0,1|1,0,1]=4 440 B8R0.9 NCC(=O)NCC(=O)O F17229 [0,1,0,0,0,1|1,0,1]=4 441 B8R0.9 O=C(O)CNC(=O)CCl FD21633 [0,1,0,0,0,1|1,0,1]=4 442 B8R0.23 C=C(NC(C)=O)C(=O)O F20437 [0,1,0,0,0,1|1,0,0]=3 443 B8R0.23 CC(=O)C(=O)CC(C)C D84272 [0,1,0,0,0,1|1,0,1]=4 444 B8R0.23 CC(=O)CC(=O)C(C)C 76315 [0,1,0,0,0,1|1,0,1]=4 445 B8R0.23 CC(=O)C[C@H](C)C(=O)O P10084 [0,1,0,0,0,1|1,0,1]=4 446 B8R0.23 CC(=O)N(C)CC(=O)O AB22763 [0,1,0,0,0,1|1,0,1]=4 447 B8R0.23 CC(=O)N[C@@H](C)C(=O)O FD21035 [0,1,0,0,0,1|1,0,1]=4 448 B8R0.23 CC(=O)N[C@@H](C)C(=O)O FD21049 [0,1,0,0,0,1|1,0,1]=4 449 B8R0.23 CC(=O)N[C@@H](C)C(=O)O FD21057 [0,1,0,0,0,1|1,0,1]=4 450 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 50550 [0,1,0,0,0,1|1,0,1]=4 451 B8R0.23 CC(=O)O[C@@H](C)C(=O)O D88540 [0,1,0,0,0,1|1,0,1]=4 452 B8R0.23 CC(=O)[C@@H](C)CC(=O)O T72797 [0,1,0,0,0,1|1,0,1]=4 453 B8R0.23 CC(C)CC(=O)C(=O)O D82408 [0,1,0,0,0,1|0,0,1]=3 454 B8R0.23 CC(C)CC(=O)C(=O)[O-] F10915 [0,1,0,0,0,1|0,0,2]=4 455 B8R0.23 CC(C)C[C@H](Br)C(=O)O 36197 [0,1,0,0,0,1|0,0,2]=4 456 B8R0.23 CC(C)C[C@H](Br)C(=O)O C74469 [0,1,0,0,0,1|0,0,2]=4 457 B8R0.23 CC(C)C[C@H](N)C(=O)O 29890 [0,1,0,0,0,1|0,0,2]=4 458 B8R0.23 CC(C)C[C@H](N)C(=O)O AC7886 [0,1,0,0,0,1|0,0,2]=4 459 B8R0.23 CC(C)C[C@H](O)C(=O)O D87748 [0,1,0,0,0,1|0,0,2]=4 460 B8R0.23 CC(C)C[C@H](O)C(=O)O F14883 [0,1,0,0,0,1|0,0,2]=4 461 B8R0.23 CC(C)C[C@H](O)C(=O)O S10037 [0,1,0,0,0,1|0,0,2]=4 462 B8R0.23 CC(C)NC(=O)C(=O)O AC5819 [0,1,0,0,0,1|0,0,1]=3 463 B8R0.23 CC(C)[C@@H](N)CC(=O)O 28879 [0,1,0,0,0,1|0,0,2]=4 464 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62352 [0,1,0,0,0,1|0,0,2]=4 465 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62354 [0,1,0,0,0,1|0,0,2]=4 466 B8R0.23 C\C(=C/C(C)C)C(=O)O D83819 [0,1,0,0,0,1|0,0,1]=3 467 B8R0.23 C\C(=C\C(=O)O)C(=O)O D95321 [0,1,0,0,0,1|2,0,0]=4 468 B8R0.23 O=C(O)CC(=O)C(=O)O H12016 [0,1,0,0,0,1|2,0,0]=4 469 B8R0.29 CC(C)(C)CCC(=O)O AB7068 [0,1,0,0,0,1|0,0,2]=4 470 B8R0.29 CC(C)(C)NCC(=O)O FD21623 [0,1,0,0,0,1|0,0,2]=4 471 B8R0.29 CC(C)(C)OCC(=O)O D70768 [0,1,0,0,0,1|0,0,2]=4 472 B8R0.29 CC(C)(C)\C=C\C(=O)O Y13469 [0,1,0,0,0,1|0,0,1]=3 473 B8R0.2 CCC(C)C(=O)C(=O)[O-] H10988 [0,2,0,0,0,0|0,0,2]=4 474 B8R0.2 CCC(C)C(N)C(=O)O FD21837 [0,2,0,0,0,0|0,0,2]=4 475 B8R0.2 CCC(C)C(N)C(=O)O FD3037 [0,2,0,0,0,0|0,0,2]=4 476 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 28632 [0,2,0,0,0,0|0,0,2]=4 477 B8R0.2 CC[C@H](C)C(=O)C(=O)O F16679 [0,2,0,0,0,0|0,0,1]=3 478 B8R0.2 CC[C@H](C)C(=O)C(=O)[O-] D97764 [0,2,0,0,0,0|0,0,2]=4 479 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O FD20022 [0,2,0,0,0,0|0,0,2]=4 480 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O FD21838 [0,2,0,0,0,0|0,0,2]=4 481 B8R0.2 COC(=O)[C@@H](C)C(C)=O AB7549 [0,2,0,0,0,0|1,0,1]=4 482 B8R0.2 COC(=O)[C@@H](Cl)C(C)=O 29073 [0,2,0,0,0,0|1,0,1]=4 483 B8R0.2 COC(=O)[C@@H](N)C(C)C 28580 [0,2,0,0,0,0|0,0,2]=4 484 B8R0.2 COC(=O)[C@@H](N)C(C)C A11398 [0,2,0,0,0,0|0,0,2]=4 485 B8R0.2 COC(=O)[C@@H](N)C(C)C I10617 [0,2,0,0,0,0|0,0,2]=4 486 B8R0.2 CO[C@H](C)[C@H](N)C(=O)O 24109 [0,2,0,0,0,0|0,0,2]=4 487 B8R0.2 O=C\C(Br)=C(\Br)C(=O)O D78114 [0,2,0,0,0,0|1,0,1]=4 488 B8R0.2 O=C\C(Cl)=C(\Cl)C(=O)O D97737 [0,2,0,0,0,0|1,0,1]=4 489 B8R0.5 CC(C)OC(=O)OCCl D77787 [0,2,0,0,0,0|1,0,1]=4 490 B8R0.5 CCOC(=O)C=C(C)C O11780 [0,2,0,0,0,0|0,0,0]=2 491 B8R0.5 CCOC(=O)CC(=O)O F20358 [0,2,0,0,0,0|1,0,1]=4 492 B8R0.5 CCOC(=O)CN(C)C D78232 [0,2,0,0,0,0|1,0,1]=4 493 B8R0.5 CCOC(=O)NC(C)=O W18296 [0,2,0,0,0,0|2,0,0]=4 494 B8R0.5 CCOC(=O)\C=C(\C)I AC5957 [0,2,0,0,0,0|1,0,0]=3 495 B8R0.5 CCOC(=O)\C=C(\C)N A11031 [0,2,0,0,0,0|1,0,0]=3 496 B8R0.5 CCOC(=O)\C=C(\C)N AB1419 [0,2,0,0,0,0|1,0,0]=3 497 B8R0.5 CCS[C@@H](C)CC(=O)O D80779 [0,2,0,0,0,0|0,0,2]=4 498 B8R0.16 CCN(CC)CC(=O)O D82173 [0,2,0,0,0,0|1,0,1]=4 499 B8R0.16 CN\C(=C/[N+](=O)[O-])SC F16587 [0,2,0,0,0,0|1,0,1]=4 500 B8R0.16 CSC(=C[N+](=O)[O-])SC 73934 [0,2,0,0,0,0|1,0,1]=4 501 B8R0.19 CCC(=O)CC(=O)OC AC7866 [0,2,0,0,0,0|1,0,1]=4 502 B8R0.19 CN\C(C)=C\C(=O)OC C12462 [0,2,0,0,0,0|0,0,0]=2 503 B8R0.19 COC(=O)CC(=O)CCl S12341 [0,2,0,0,0,0|1,0,1]=4 504 B8R0.19 COC(=O)CC(=O)OC D72530 [0,2,0,0,0,0|1,0,1]=4 505 B8R0.19 COC(=O)OC(=O)OC D95912 [0,2,0,0,0,0|2,0,0]=4 506 B8R0.24 CC(C)(C)OC(=O)CO 26378 [0,2,0,0,0,0|1,0,1]=4 507 B8R0.24 CC(C)(C)OC(=O)NO 87591 [0,2,0,0,0,0|1,0,1]=4 508 B8R0.24 COC(=O)CC(C)(C)C D95626 [0,2,0,0,0,0|0,0,2]=4 509 B8R0.34 CCC(C)(C)CC(=O)O D93429 [0,2,0,0,0,0|0,0,2]=4 510 B8R0.34 CC[C@](C)(O)CC(=O)O D90920 [0,2,0,0,0,0|0,0,2]=4 511 B8R0.27 CC(C)(C)C(=O)C(=O)O SC1212 [0,2,0,0,0,0|0,0,1]=3 512 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 27215 [0,2,0,0,0,0|0,0,2]=4 513 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 63540 [0,2,0,0,0,0|0,0,2]=4 514 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 63542 [0,2,0,0,0,0|0,0,2]=4 515 B8R0.27 CC(C)(S)[C@H](N)C(=O)O C11446 [0,2,0,0,0,0|0,0,2]=4 516 B8R0.27 CC(C)(S)[C@H](N)C(=O)O P15236 [0,2,0,0,0,0|0,0,2]=4 517 B8R0.18 CN[C@H](C(=O)O)C(C)C 78310 [0,2,0,0,0,0|0,0,2]=4 518 B8R0.18 CN[C@H](C(=O)O)C(C)C C10356 [0,2,0,0,0,0|0,0,2]=4 519 B8R0.18 CN[C@H](C(=O)O)C(C)C C73626 [0,2,0,0,0,0|0,0,2]=4 520 B8R0.37 CC(C)[C@](C)(N)C(=O)O D94633 [0,2,0,0,0,0|0,0,2]=4 521 B8R0.37 CC(C)[C@](C)(N)C(=O)O F15062 [0,2,0,0,0,0|0,0,2]=4 522 B6R1.2 BrC1=CC=CO1 29495 [1,0,0,1,0,0|1,0,1]=4 523 B6R1.2 BrC1=COC=C1 35018 [1,0,0,1,0,0|1,0,1]=4 524 B6R1.2 BrC1=NOC=C1 F13554 [1,0,0,1,0,0|2,0,0]=4 525 B6R1.2 CC1=CC=CS1 F10310 [1,0,0,1,0,0|2,0,0]=4 526 B6R1.2 CC1=CC=NN1 FD18008 [1,0,0,1,0,0|2,0,0]=4 527 B6R1.2 CC1=CC=NO1 F14932 [1,0,0,1,0,0|2,0,0]=4 528 B6R1.2 CC1=CCC=C1 F13190 [1,0,0,1,0,0|1,0,1]=4 529 B6R1.2 CC1=COC=N1 P11074 [1,0,0,1,0,0|1,0,1]=4 530 B6R1.2 CC1=CSC=C1 28845 [1,0,0,1,0,0|0,1,1]=4 531 B6R1.2 CC1=NON=C1 C15436 [1,0,0,1,0,0|2,0,0]=4 532 B6R1.2 NC1=NOC=C1 37672 [1,0,0,1,0,0|2,0,0]=4 533 B6R1.2 O=C1C=CCC1 23169 [1,0,0,1,0,0|1,0,0]=3 534 B6R1.2 O=C1C=CCO1 20453 [1,0,0,1,0,0|0,0,0]=2 535 B6R1.2 O=C1C=CNN1 F30274 [1,0,0,1,0,0|2,0,0]=4 536 B6R1.2 O=C1C=CSN1 BL007960 [1,0,0,1,0,0|2,0,0]=4 537 B6R1.2 O=C1NCCO1 C93484 [1,0,0,1,0,0|1,0,1]=4 538 B6R1.2 O=C1OC=CO1 28756 [1,0,0,1,0,0|1,0,1]=4 539 B6R1.2 O=C1OCCO1 D72525 [1,0,0,1,0,0|1,0,1]=4 540 B6R1.2 OC1=CC=NN1 S10713 [1,0,0,1,0,0|2,0,0]=4 541 B6R1.2 [Fe]C1=CC=CC1 D78443 [1,0,0,1,0,0|2,0,0]=4 542 B6R1.3 O=CNC1CC1 W10329 [1,0,0,1,0,0|1,0,1]=4 543 B6R1.11 O=C(O)C1CC1 44496 [1,0,0,1,0,0|0,0,2]=4 544 B8R1.3 CC1=CN=C(O)C=C1 79099 [0,0,0,1,0,1|1,0,1]=4 545 B8R1.3 CC1=CNC(=O)C=C1 CK2605 [0,0,0,1,0,1|1,0,1]=4 546 B8R1.3 CC1=CNC(=O)N=C1 W16753 [0,0,0,1,0,1|1,0,1]=4 547 B8R1.3 CC1=NC=C(O)C=C1 CL0058 [0,0,0,1,0,1|1,0,1]=4 548 B8R1.3 CC1=NN=C(O)C=C1 P14675 [0,0,0,1,0,1|2,0,0]=4 549 B8R1.3 CC1=NNC(=O)C=C1 35005 [0,0,0,1,0,1|2,0,0]=4 550 B8R1.3 CC1=NNC(=O)C=C1 AB7619 [0,0,0,1,0,1|2,0,0]=4 551 B8R1.3 CC1=NNC(=O)CC1 20181 [0,0,0,1,0,1|2,0,0]=4 552 B8R1.3 O=C1COC(=O)CO1 F20408 [0,0,0,1,0,1|1,0,1]=4 553 B8R1.23 C=C1CC(C(=O)O)C1 66669 [0,0,0,1,0,1|0,0,2]=4 554 B8R1.23 CC1CC(C(=O)O)C1 84166 [0,0,0,1,0,1|0,0,2]=4 555 B8R1.23 CN1CC(C(=O)O)C1 26233 [0,0,0,1,0,1|1,0,1]=4 556 B8R1.23 O=C1CC(C(=O)O)C1 64806 [0,0,0,1,0,1|1,0,1]=4 557 B8R1.23 O=C1C[C@@H](C(=O)O)N1 31388 [0,0,0,1,0,1|1,0,1]=4 558 B8R1.35 O=C(O)CCC1CC1 68386 [0,0,0,1,0,1|0,0,2]=4 559 B8R1.35 O=C(O)\C=C\C1CC1 P15370 [0,0,0,1,0,1|0,0,1]=3 560 B8R1.77 CC1(C)C[C@@H]1C(=O)O CL4550 [0,0,0,1,0,1|0,0,2]=4 561 B8R1.77 CC1(C)C[C@@H]1C(=O)O P17495 [0,0,0,1,0,1|0,0,2]=4 562 B8R1.1 CC1=CC(C=O)=NO1 29715 [0,1,0,1,0,0|2,0,0]=4 563 B8R1.1 CC1=CC(CN)=NO1 29741 [0,1,0,1,0,0|2,0,0]=4 564 B8R1.1 CC1=CC(CN)=NO1 71216 [0,1,0,1,0,0|2,0,0]=4 565 B8R1.1 CC1=CC(CO)=NO1 TD8128 [0,1,0,1,0,0|2,0,0]=4 566 B8R1.1 CC1=CSC(C=O)=C1 F10375 [0,1,0,1,0,0|0,1,1]=4 567 B8R1.1 CC1=CSC(CO)=C1 30206 [0,1,0,1,0,0|0,1,1]=4 568 B8R1.1 CC1=NNC(C=O)=C1 71136 [0,1,0,1,0,0|2,0,0]=4 569 B8R1.1 CC1=NOC(C=O)=C1 52031 [0,1,0,1,0,0|1,0,0]=3 570 B8R1.1 CC1=NOC(CO)=C1 F52509 [0,1,0,1,0,0|1,0,1]=4 571 B8R1.1 CCC1=NOC(N)=C1 Y10432 [0,1,0,1,0,0|2,0,0]=4 572 B8R1.1 COC1=CC(=O)NC1 C10650 [0,1,0,1,0,0|1,0,0]=3 573 B8R1.1 O=C1C=C(CBr)CO1 AC1838 [0,1,0,1,0,0|0,0,0]=2 574 B8R1.1 O=C1OC[C@H](CO)O1 S12081 [0,1,0,1,0,0|1,0,1]=4 575 B8R1.1 O=CC1=CC(Br)=CO1 54612 [0,1,0,1,0,0|1,0,1]=4 576 B8R1.4 CC1=CC(=O)CCC1 S10448 [0,1,0,1,0,0|1,0,0]=3 577 B8R1.4 CC1=CC(=O)NN=C1 24791 [0,1,0,1,0,0|1,0,1]=4 578 B8R1.4 CC1=CC(O)=CN=C1 24996 [0,1,0,1,0,0|1,0,1]=4 579 B8R1.4 CC1=CC(O)=NC=C1 28679 [0,1,0,1,0,0|1,0,1]=4 580 B8R1.4 CC1=CC(O)=NC=N1 83011 [0,1,0,1,0,0|1,0,1]=4 581 B8R1.4 CC1=NC=CC(O)=C1 CL0327 [0,1,0,1,0,0|1,0,1]=4 582 B8R1.4 CN1CCOC(=O)C1 70849 [0,1,0,1,0,0|1,0,1]=4 583 B8R1.4 C[C@H]1COCC(=O)N1 88852 [0,1,0,1,0,0|1,0,1]=4 584 B8R1.4 C[C@H]1COCC(=O)N1 88853 [0,1,0,1,0,0|1,0,1]=4 585 B8R1.4 NC1=CC(=O)CCC1 30084 [0,1,0,1,0,0|2,0,0]=4 586 B8R1.4 O=C1C=C(O)CCC1 D81514 [0,1,0,1,0,0|2,0,0]=4 587 B8R1.4 O=C1C=C(O)COC1 38542 [0,1,0,1,0,0|1,0,0]=3 588 B8R1.4 O=C1COCC(=O)O1 D90041 [0,1,0,1,0,0|2,0,0]=4 589 B8R1.18 CC1=C(C)OC(=O)O1 28609 [0,1,0,1,0,0|1,0,0]=3 590 B8R1.18 CC1=CC(=O)NC1=O W17771 [0,1,0,1,0,0|1,0,1]=4 591 B8R1.18 CC1=CC(=O)OC1=O 43889 [0,1,0,1,0,0|0,0,1]=3 592 B8R1.18 CC1=CC(=O)O[C@@H]1O 24560 [0,1,0,1,0,0|0,0,0]=2 593 B8R1.18 CC1=CC(=O)[C@H](C)O1 D90227 [0,1,0,1,0,0|2,0,0]=4 594 B8R1.18 CC1=CC(Br)=NN1C TD8130 [0,1,0,1,0,0|2,0,0]=4 595 B8R1.18 CC1=CC(C)=NN1C 28977 [0,1,0,1,0,0|2,0,0]=4 596 B8R1.18 CC1=CC(N)=NN1C TD8131 [0,1,0,1,0,0|2,0,0]=4 597 B8R1.18 CC1=CC(S)=C(C)O1 C15990 [0,1,0,1,0,0|2,0,0]=4 598 B8R1.18 CC1=NC(C)=C(C)O1 78979 [0,1,0,1,0,0|2,0,0]=4 599 B8R1.18 CC1=NN(C)C(O)=C1 60058 [0,1,0,1,0,0|2,0,0]=4 600 B8R1.18 O=C1C=C(Br)C(=O)O1 C10222 [0,1,0,1,0,0|1,0,1]=4 601 B8R1.34 O=C(O)C=C1CCC1 37801 [0,1,0,1,0,0|0,0,0]=2 602 B8R1.34 O=C(O)CC1CCC1 AB3606 [0,1,0,1,0,0|0,0,2]=4 603 B8R1.50 CC1=C(O)C(=O)CC1 O10798 [0,1,0,1,0,0|1,0,0]=3 604 B8R1.50 CC1=C(O)C(=O)CO1 D95714 [0,1,0,1,0,0|2,0,0]=4 605 B8R1.50 CC1=C(O)COC1=O 71338 [0,1,0,1,0,0|1,0,0]=3 606 B8R1.50 CC1=NOC(C)=C1Br 37341 [0,1,0,1,0,0|2,0,0]=4 607 B8R1.50 CC1=NOC(C)=C1I 28076 [0,1,0,1,0,0|2,0,0]=4 608 B8R1.50 CC1=NOC(C)=C1N 51948 [0,1,0,1,0,0|2,0,0]=4 609 B8R1.50 CC1=NOC(N)=C1C 66218 [0,1,0,1,0,0|2,0,0]=4 610 B8R1.50 O=C1COC(=O)[C@H]1Cl D89461 [0,1,0,1,0,0|1,0,1]=4 611 B8R1.50 O=C1OCC(Br)=C1Br W10946 [0,1,0,1,0,0|1,0,0]=3 612 B8R1.54 N[C@H](C(=O)O)C1CC1 59336 [0,1,0,1,0,0|0,0,2]=4 613 B8R1.54 N[C@H](C(=O)O)C1CC1 83153 [0,1,0,1,0,0|0,0,2]=4 614 B8R1.54 O=C(O)C(=O)C1CC1 36361 [0,1,0,1,0,0|0,0,1]=3 615 B8R0.28 CC(=O)CCC=C(C)C D77716 [0,0,0,0,0,2|1,0,0]=3 616 B8R0.28 CC(=O)CCCC(=O)O TD8115 [0,0,0,0,0,2|1,0,1]=4 617 B8R0.28 CC(=O)NCCC(=O)O 50398 [0,0,0,0,0,2|1,0,1]=4 618 B8R0.28 CC(=O)SCCC(=O)O N12196 [0,0,0,0,0,2|1,0,1]=4 619 B8R0.28 CC(=O)\C=C\C=C(C)C 74345 [0,0,0,0,0,2|1,0,0]=3 620 B8R0.28 CC(C)COCC(=O)O D79193 [0,0,0,0,0,2|0,0,2]=4 621 B8R0.28 CN(C)CCCC(=O)O F14882 [0,0,0,0,0,2|1,0,1]=4 622 B8R0.28 CN(C)C\C=C\C(=O)O 23615 [0,0,0,0,0,2|1,0,0]=3 623 B8R0.28 O=C(O)\C=C\CC(=O)O F21361 [0,0,0,0,0,2|2,0,0]=4