0 B7R0.5 C(F)(Br)C(=O)OCC 003215 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.5 C(F)(Cl)C(=O)OCC 003216 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.5 C(F)(F)C(=O)OCC 003219 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.5 C=C(C)C(=O)OCC 098938 [0,0,0,0,0,0|0,0,2]=2 4 B7R0.5 C=COC(=O)C(=C)C 106340 [0,0,0,0,0,0|0,0,4]=4 5 B7R0.5 CC(C)C(=O)OCCl 424728 [0,0,0,0,0,0|1,0,0]=1 6 B7R0.5 CCCC(=O)C(C)=O 099591 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.5 CCOC(=O)C(=O)Cl 024489 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.5 CCOC(=O)C(C)=O 033125 [0,0,0,0,0,0|1,0,1]=2 9 B7R0.5 CCOC(=O)C(C)Br 006095 [0,0,0,0,0,0|1,0,0]=1 10 B7R0.5 CCOC(=O)C(C)C 094936 [0,0,0,0,0,0|0,0,0]=0 11 B7R0.5 CCOC(=O)C(C)Cl 098895 [0,0,0,0,0,0|1,0,0]=1 12 B7R0.5 CCOC(=O)C(C)F 038173 [0,0,0,0,0,0|1,0,0]=1 13 B7R0.5 CCOC(=O)C(C)N 003681 [0,0,0,0,0,0|1,0,0]=1 14 B7R0.5 CCOC(=O)C(C)S 101529 [0,0,0,0,0,0|1,0,0]=1 15 B7R0.5 CCOC(=O)C(F)I 009177 [0,0,0,0,0,0|2,0,0]=2 16 B7R0.5 CCOC(=O)C(N)=O 221464 [0,0,0,0,0,0|2,0,1]=3 17 B7R0.5 CCOC(=O)C(N)=S 078641 [0,0,0,0,0,0|2,0,1]=3 18 B7R0.5 CCOC(=O)[C@H](C)N 003682 [0,0,0,0,0,0|1,0,0]=1 19 B7R0.5 CCOC(=O)[C@H](C)O 095008 [0,0,0,0,0,0|1,0,0]=1 20 B7R0.5 CN(C)C(=O)CCCl 310539 [0,0,0,0,0,0|3,0,0]=3 21 B6R0.1 C#CC(=O)OCC 003001 [1,0,0,0,0,0|0,0,2]=3 22 B6R0.1 C=CC(=O)OCC 094594 [1,0,0,0,0,0|0,0,2]=3 23 B6R0.1 C=COC(=O)CC 005111 [1,0,0,0,0,0|0,0,2]=3 24 B6R0.1 CC#CC(=O)OC 155800 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.1 CCCC(=O)NN 018345 [1,0,0,0,0,0|3,0,0]=4 26 B6R0.1 CCCC(=O)OC 358407 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.1 CCNC(=O)CCl 069838 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.1 CCNC(=O)CN 075036 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.1 CCNC(=O)OC 104168 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.1 CCOC(=O)C#N 046945 [1,0,0,0,0,0|1,0,1]=3 31 B6R0.1 CCOC(=O)C=O 079534 [1,0,0,0,0,0|1,0,1]=3 32 B6R0.1 CCOC(=O)CBr 006091 [1,0,0,0,0,0|1,0,0]=2 33 B6R0.1 CCOC(=O)CC 094652 [1,0,0,0,0,0|0,0,0]=1 34 B6R0.1 CCOC(=O)CCl 097784 [1,0,0,0,0,0|1,0,0]=2 35 B6R0.1 CCOC(=O)CF 019465 [1,0,0,0,0,0|1,0,0]=2 36 B6R0.1 CCOC(=O)CI 324768 [1,0,0,0,0,0|1,0,0]=2 37 B6R0.1 CCOC(=O)CN 094472 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.1 CCOC(=O)CO 227697 [1,0,0,0,0,0|1,0,0]=2 39 B6R0.1 CCOC(=O)CS 099611 [1,0,0,0,0,0|1,0,0]=2 40 B6R0.1 CCOC(=O)NN 208618 [1,0,0,0,0,0|2,0,0]=3 41 B6R0.1 CCOC(=S)S[K] 033163 [1,0,0,0,0,0|2,1,0]=4 42 B6R0.1 CCO\C(C)=N/O 036372 [1,0,0,0,0,0|3,0,0]=4 43 B6R0.1 CNC(=O)CCBr 104783 [1,0,0,0,0,0|3,0,0]=4 44 B6R0.1 CNCC(=O)OC M03234 [1,0,0,0,0,0|3,0,0]=4 45 B6R0.1 COC(=O)CCBr 216315 [1,0,0,0,0,0|3,0,0]=4 46 B6R0.1 COC(=O)CCI 103108 [1,0,0,0,0,0|3,0,0]=4 47 B6R0.1 COC(=O)CCN 032703 [1,0,0,0,0,0|3,0,0]=4 48 B6R0.1 COC(=O)CCO 223297 [1,0,0,0,0,0|3,0,0]=4 49 B6R0.1 COC(=O)CCS 053164 [1,0,0,0,0,0|3,0,0]=4 50 B6R0.1 COC(=O)CSC 002978 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.1 COCC(=O)OC 358440 [1,0,0,0,0,0|3,0,0]=4 52 B6R0.1 C\C=C\C(=O)OC 236942 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.1 O=C(CCl)NCO 242902 [1,0,0,0,0,0|3,0,0]=4 54 B6R0.3 C(F)(F)C(=O)OC 006791 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.3 C=C(C)C(=O)NC 241594 [1,0,0,0,0,0|1,0,2]=4 56 B6R0.3 C=C(C)C(=O)OC 995248 [1,0,0,0,0,0|0,0,2]=3 57 B6R0.3 C=C(F)C(=O)OC 092134 [1,0,0,0,0,0|1,0,2]=4 58 B6R0.3 C=CC(=O)N(C)C 046781 [1,0,0,0,0,0|1,0,2]=4 59 B6R0.3 CC(C)C(=O)CBr 079016 [1,0,0,0,0,0|1,0,0]=2 60 B6R0.3 CC(C)C(=O)NN 019317 [1,0,0,0,0,0|2,0,0]=3 61 B6R0.3 CC(C)C(N)CO 323960 [1,0,0,0,0,0|2,0,1]=4 62 B6R0.3 CC(C)[C@@H](N)CO 045548 [1,0,0,0,0,0|2,0,1]=4 63 B6R0.3 CC(C)[C@H](N)CO M03447 [1,0,0,0,0,0|2,0,1]=4 64 B6R0.3 CC(C)\C(N)=N\O 061505 [1,0,0,0,0,0|3,0,0]=4 65 B6R0.3 CCC(=O)C(C)=O 464570 [1,0,0,0,0,0|1,0,1]=3 66 B6R0.3 CCC(=O)C(C)C 386812 [1,0,0,0,0,0|0,0,0]=1 67 B6R0.3 CCC(=O)N(C)C 235586 [1,0,0,0,0,0|1,0,0]=2 68 B6R0.3 CCC(C)C(C)O 103328 [1,0,0,0,0,0|2,0,1]=4 69 B6R0.3 CCC(O)C(C)C 240664 [1,0,0,0,0,0|0,0,2]=3 70 B6R0.3 CN(C)C(=O)CBr 043801 [1,0,0,0,0,0|2,0,0]=3 71 B6R0.3 CN(C)C(=O)CCl 067830 [1,0,0,0,0,0|2,0,0]=3 72 B6R0.3 CN(C)C(=O)CN 463150 [1,0,0,0,0,0|2,0,0]=3 73 B6R0.3 CNC(=O)C(C)Br 369255 [1,0,0,0,0,0|2,0,0]=3 74 B6R0.3 CNC(=O)C(C)C 541993 [1,0,0,0,0,0|1,0,0]=2 75 B6R0.3 CNC(=O)C(C)Cl 310451 [1,0,0,0,0,0|2,0,0]=3 76 B6R0.3 CNC(=O)C(F)Br 034756 [1,0,0,0,0,0|3,0,0]=4 77 B6R0.3 COC(=O)C(=O)Cl 386747 [1,0,0,0,0,0|2,0,1]=4 78 B6R0.3 COC(=O)C(C)=O 094169 [1,0,0,0,0,0|1,0,1]=3 79 B6R0.3 COC(=O)C(C)Br 006778 [1,0,0,0,0,0|1,0,0]=2 80 B6R0.3 COC(=O)C(C)C 097703 [1,0,0,0,0,0|0,0,0]=1 81 B6R0.3 COC(=O)C(C)Cl 239017 [1,0,0,0,0,0|1,0,0]=2 82 B6R0.3 COC(=O)C(C)N 003683 [1,0,0,0,0,0|1,0,0]=2 83 B6R0.3 COC(=O)C(C)N 003684 [1,0,0,0,0,0|1,0,0]=2 84 B6R0.3 COC(=O)C(C)O 103470 [1,0,0,0,0,0|1,0,0]=2 85 B6R0.3 COC(=O)C(Cl)Cl 340479 [1,0,0,0,0,0|2,0,0]=3 86 B6R0.3 COC(=O)[C@@H](C)Cl 046767 [1,0,0,0,0,0|1,0,0]=2 87 B6R0.3 COC(=O)[C@@H](C)N 005452 [1,0,0,0,0,0|1,0,0]=2 88 B6R0.3 COC(=O)[C@@H](C)O 219745 [1,0,0,0,0,0|1,0,0]=2 89 B6R0.3 COC(=O)[C@H](C)Cl 328935 [1,0,0,0,0,0|1,0,0]=2 90 B6R0.3 COC(=O)[C@H](C)O 099823 [1,0,0,0,0,0|1,0,0]=2 91 B6R0.4 C=COCC(C)C 103137 [1,0,0,0,0,0|0,0,3]=4 92 B6R0.4 CC(C)CON=O 099090 [1,0,0,0,0,0|2,0,1]=4 93 B6R0.4 CC(C)NCCO 069257 [1,0,0,0,0,0|3,0,0]=4 94 B6R0.4 CC(C)OCCO 150900 [1,0,0,0,0,0|3,0,0]=4 95 B6R0.4 CCC#CC(C)O 105445 [1,0,0,0,0,0|2,0,1]=4 96 B6R0.4 CCCCC(C)N 214315 [1,0,0,0,0,0|2,0,1]=4 97 B6R0.4 CCCCN(C)C 115800 [1,0,0,0,0,0|2,0,1]=4 98 B6R0.4 CCCC[C@@H](C)O 036116 [1,0,0,0,0,0|2,0,1]=4 99 B6R0.4 CNCCC(C)C 321590 [1,0,0,0,0,0|2,0,1]=4 100 B8R0.3 CCOC(=O)C(=O)CBr 067144 [0,1,0,0,0,0|1,0,1]=3 101 B8R0.3 CCOC(=O)C(=O)CC 075979 [0,1,0,0,0,0|1,0,1]=3 102 B8R0.3 CCOC(=O)C(Br)CBr 044874 [0,1,0,0,0,0|1,0,0]=2 103 B8R0.3 CCOC(=O)C(Br)CC 008678 [0,1,0,0,0,0|1,0,0]=2 104 B8R0.3 CCOC(=O)C(C)C#N 050345 [0,1,0,0,0,0|0,0,1]=2 105 B8R0.3 CCOC(=O)C(C)CC 099207 [0,1,0,0,0,0|0,0,0]=1 106 B8R0.3 CCOC(=O)[C@@H](N)CS M03085 [0,1,0,0,0,0|1,0,0]=2 107 B8R0.3 CCOC(=O)\C(Cl)=N\O 047343 [0,1,0,0,0,0|2,0,1]=4 108 B8R0.3 CCOC(=O)\C(N)=N/O 047338 [0,1,0,0,0,0|2,0,1]=4 109 B8R0.3 CCOC(=O)\C(N)=N\O 319222 [0,1,0,0,0,0|2,0,1]=4 110 B8R0.3 C\C=C(/C)C(=O)OCC 104013 [0,1,0,0,0,0|0,0,1]=2 111 B8R0.3 [C@H](N)(CO)C(=O)OCC 222175 [0,1,0,0,0,0|1,0,0]=2 112 B8R0.8 C=C(C)C(=O)NCOC 106343 [0,1,0,0,0,0|1,0,2]=4 113 B8R0.8 C=C(C)C(=O)OCCCl 104860 [0,1,0,0,0,0|0,0,2]=3 114 B8R0.8 C=C(C)C(=O)OCCN 013402 [0,1,0,0,0,0|0,0,2]=3 115 B8R0.8 C=C(C)C(=O)OCCO 358471 [0,1,0,0,0,0|0,0,2]=3 116 B8R0.8 C=CCOC(=O)C(=C)C 106342 [0,1,0,0,0,0|0,0,3]=4 117 B8R0.8 CN(C)C(=O)CCCN 360246 [0,1,0,0,0,0|2,0,0]=3 118 B8R0.8 COCCC(=O)N(C)C 091209 [0,1,0,0,0,0|2,0,0]=3 119 B8R0.14 CC(C)(C)C(=O)CC#N 021523 [0,1,0,0,0,0|2,0,1]=4 120 B8R0.14 CC(C)(C)C(=O)OCCl 035584 [0,1,0,0,0,0|1,0,0]=2 121 B8R0.14 CC(C)(C)C(=O)OCI 235580 [0,1,0,0,0,0|1,0,0]=2 122 B8R0.14 CCOC(=O)C(C)(C)Br 093529 [0,1,0,0,0,0|0,0,0]=1 123 B8R0.14 CCOC(=O)C(C)(C)C 003884 [0,1,0,0,0,0|0,0,0]=1 124 B8R0.14 CCOC(=O)C(C)(C)F 024857 [0,1,0,0,0,0|0,0,0]=1 125 B8R0.14 CCOC(=O)C(C)(C)O 024843 [0,1,0,0,0,0|0,0,0]=1 126 B8R0.14 CCOC(=O)C(C)(F)F 023892 [0,1,0,0,0,0|1,0,0]=2 127 B8R0.14 CCOC(=O)C(Cl)(Cl)Cl 242615 [0,1,0,0,0,0|2,0,0]=3 128 B8R0.14 CCOC(=O)C(F)(F)Br 002480 [0,1,0,0,0,0|2,0,0]=3 129 B8R0.14 CCOC(=O)C(F)(F)Cl 001174 [0,1,0,0,0,0|2,0,0]=3 130 B8R0.14 CCOC(=O)C(F)(F)F 001179 [0,1,0,0,0,0|2,0,0]=3 131 B8R0.14 CCOC(=O)C(F)(F)I 010300 [0,1,0,0,0,0|2,0,0]=3 132 B8R0.14 CCSC(=O)C(F)(F)F 492559 [0,1,0,0,0,0|2,1,0]=4 133 B8R0.23 C=C(C)C(=O)OC(C)C 151100 [0,1,0,0,0,0|0,0,2]=3 134 B8R0.23 CC(=O)CC(=O)N(C)C 324094 [0,1,0,0,0,0|2,0,1]=4 135 B8R0.23 CC(C)CC(=O)N(C)C 371931 [0,1,0,0,0,0|2,0,0]=3 136 B8R0.23 CC(C)OC(=O)[C@H](C)N M02938 [0,1,0,0,0,0|1,0,0]=2 137 B8R1.5 CC1CCCCC1=O 463405 [0,0,0,1,0,0|1,0,0]=2 138 B8R1.5 CC1CCCCC1N 222026 [0,0,0,1,0,0|2,0,1]=4 139 B8R1.5 CC1CCCCC1O 037382 [0,0,0,1,0,0|1,0,2]=4 140 B8R1.5 CN1CCCCC1=O 240152 [0,0,0,1,0,0|2,0,0]=3 141 B8R1.5 NC1CCCNC1=O 075567 [0,0,0,1,0,0|2,0,0]=3 142 B8R1.5 O=C1CCCCC1=O 123100 [0,0,0,1,0,0|2,0,1]=4 143 B8R1.5 O=C1CCCCC1Cl 235014 [0,0,0,1,0,0|2,0,0]=3 144 B8R1.18 C[C@H]1NC(=O)OC1=O 009952 [0,0,0,1,0,0|2,0,1]=4 145 B8R1.19 CC1(C)CCOC1=O 432330 [0,0,0,1,0,0|0,0,0]=1 146 B8R1.37 CCOC(=O)C1CC1 051090 [0,0,0,1,0,0|0,0,0]=1 147 B8R1.54 CN(C)C(=O)C1CC1 069934 [0,0,0,1,0,0|2,0,0]=3 148 B8R0.5 CC(C)NC(=O)CC#N 042714 [0,0,0,0,0,1|2,0,1]=4 149 B8R0.5 CC(C)OC(=O)OCCl 239635 [0,0,0,0,0,1|1,0,0]=2 150 B8R0.5 CCOC(=O)C=C(C)C 224509 [0,0,0,0,0,1|0,0,1]=2 151 B8R0.5 CCOC(=O)CC(=O)Cl 069285 [0,0,0,0,0,1|2,0,1]=4 152 B8R0.5 CCOC(=O)CC(=O)[O-] 214619 [0,0,0,0,0,1|2,0,1]=4 153 B8R0.5 CCOC(=O)CC(C)=O 044857 [0,0,0,0,0,1|1,0,1]=3 154 B8R0.5 CCOC(=O)CC(C)=O 104605 [0,0,0,0,0,1|1,0,1]=3 155 B8R0.5 CCOC(=O)CC(C)C 098989 [0,0,0,0,0,1|0,0,0]=1 156 B8R0.5 CCOC(=O)CC(C)O 093719 [0,0,0,0,0,1|1,0,0]=2 157 B8R0.5 CCOC(=O)C[C@@H](C)O 078582 [0,0,0,0,0,1|1,0,0]=2 158 B8R0.5 CCOC(=O)C[N+](=O)[O-] 002925 [0,0,0,0,0,1|3,0,0]=4 159 B8R0.5 CCOC(=O)NC(N)=O 013569 [0,0,0,0,0,1|2,0,1]=4 160 B8R0.5 CCOC(=O)OC(C)Cl 238068 [0,0,0,0,0,1|1,0,0]=2 161 B8R0.5 CCOC(=O)\C=C(\C)N 139000 [0,0,0,0,0,1|1,0,1]=3 162 B5R0.1 C=C(C)OCC 471668 [2,0,0,0,0,0|1,0,0]=3 163 B5R0.1 C=COC(C)=O 098012 [2,0,0,0,0,0|0,0,2]=4 164 B5R0.1 CC(=O)CCCl 069833 [2,0,0,0,0,0|2,0,0]=4 165 B5R0.1 CC(=O)CCO 358442 [2,0,0,0,0,0|2,0,0]=4 166 B5R0.1 CC(=O)NCO 430081 [2,0,0,0,0,0|2,0,0]=4 167 B5R0.1 CC(C)=CCBr 053316 [2,0,0,0,0,0|1,0,1]=4 168 B5R0.1 CC(C)=CCCl 349314 [2,0,0,0,0,0|1,0,1]=4 169 B5R0.1 CC(C)=CCO 358414 [2,0,0,0,0,0|1,0,1]=4 170 B5R0.1 CC(C)CCBr BR1353 [2,0,0,0,0,0|1,0,1]=4 171 B5R0.1 CC(C)CCI 046949 [2,0,0,0,0,0|1,0,1]=4 172 B5R0.1 CC(C)CCN 097749 [2,0,0,0,0,0|1,0,1]=4 173 B5R0.1 CC(C)CCO 097704 [2,0,0,0,0,0|1,0,1]=4 174 B5R0.1 CC(C)CCO 103352 [2,0,0,0,0,0|1,0,1]=4 175 B5R0.1 CC(C)CCS 358459 [2,0,0,0,0,0|1,0,1]=4 176 B5R0.1 CCCC(=O)Cl 098879 [2,0,0,0,0,0|2,0,0]=4 177 B5R0.1 CCCC(=O)O 102473 [2,0,0,0,0,0|2,0,0]=4 178 B5R0.1 CCCC(C)Br 024476 [2,0,0,0,0,0|1,0,1]=4 179 B5R0.1 CCCC(C)Br BR1101 [2,0,0,0,0,0|1,0,1]=4 180 B5R0.1 CCCC(C)C 098758 [2,0,0,0,0,0|0,0,1]=3 181 B5R0.1 CCCC(C)N 097754 [2,0,0,0,0,0|1,0,1]=4 182 B5R0.1 CCCC(C)O 099024 [2,0,0,0,0,0|1,0,1]=4 183 B5R0.1 CCCC(C)S 070734 [2,0,0,0,0,0|1,0,1]=4 184 B5R0.1 CCCC(N)=O 356018 [2,0,0,0,0,0|2,0,0]=4 185 B5R0.1 CCC[C@H](C)O 036089 [2,0,0,0,0,0|1,0,1]=4 186 B5R0.1 CCNC(C)C 057128 [2,0,0,0,0,0|1,0,0]=3 187 B5R0.1 CCOC(=N)N 069301 [2,0,0,0,0,0|2,0,0]=4 188 B5R0.1 CCOC(=O)Cl 099901 [2,0,0,0,0,0|1,0,0]=3 189 B5R0.1 CCOC(C)=N 239394 [2,0,0,0,0,0|1,0,0]=3 190 B5R0.1 CCOC(C)=O 035909 [2,0,0,0,0,0|0,0,0]=2 191 B5R0.1 CCOC(C)=O 099553 [2,0,0,0,0,0|0,0,0]=2 192 B5R0.1 CCOC(C)=O 099895 [2,0,0,0,0,0|0,0,0]=2 193 B5R0.1 CCOC(N)=O 099367 [2,0,0,0,0,0|1,0,0]=3 194 B5R0.1 CNCC(C)C 047078 [2,0,0,0,0,0|1,0,1]=4 195 B5R0.1 COCC(C)=O 002450 [2,0,0,0,0,0|2,0,0]=4 196 B5R0.1 COCC(C)N 402335 [2,0,0,0,0,0|1,0,1]=4 197 B5R0.1 COCC(C)O 093985 [2,0,0,0,0,0|1,0,1]=4 198 B5R0.1 COC[C@@H](C)N 079780 [2,0,0,0,0,0|1,0,1]=4 199 B5R0.1 COC[C@@H](C)O 036090 [2,0,0,0,0,0|1,0,1]=4 200 B5R0.1 O=C(Cl)OCCl 320123 [2,0,0,0,0,0|2,0,0]=4 201 B5R0.2 CCCCCC 094916 [2,0,0,0,0,0|1,0,1]=4 202 B5R0.2 CCCCCC 099897 [2,0,0,0,0,0|1,0,1]=4 203 B5R0.2 CCCCCC 102229 [2,0,0,0,0,0|1,0,1]=4 204 B5R0.2 CCCCCC 102412 [2,0,0,0,0,0|1,0,1]=4 205 B5R0.2 CCCNCC 099259 [2,0,0,0,0,0|1,0,1]=4 206 B5R0.2 CCOCCBr 001004 [2,0,0,0,0,0|1,0,1]=4 207 B5R0.2 CCOCCN 374636 [2,0,0,0,0,0|1,0,1]=4 208 B5R0.2 CCOCCO 037421 [2,0,0,0,0,0|1,0,1]=4 209 B5R0.2 CCSSCC 103992 [2,0,0,0,0,0|1,1,0]=4 210 B5R0.2 CC\C=C/CO 386381 [2,0,0,0,0,0|2,0,0]=4 211 B5R0.2 CC\C=C\CBr 106316 [2,0,0,0,0,0|2,0,0]=4 212 B5R0.2 C\C=C\OCC 103024 [2,0,0,0,0,0|0,0,1]=3 213 B5R0.3 C#CC(=O)OC 067148 [2,0,0,0,0,0|0,0,2]=4 214 B5R0.3 C=CC(=O)OC 520477 [2,0,0,0,0,0|0,0,2]=4 215 B5R0.3 CCC(=O)CBr 002514 [2,0,0,0,0,0|1,0,0]=3 216 B5R0.3 CCC(=O)CC 094591 [2,0,0,0,0,0|0,0,0]=2 217 B5R0.3 CCC(=O)NC 103047 [2,0,0,0,0,0|1,0,0]=3 218 B5R0.3 CCC(=O)NN 026652 [2,0,0,0,0,0|2,0,0]=4 219 B5R0.3 CCC(Br)CC 358240 [2,0,0,0,0,0|1,0,1]=4 220 B5R0.3 CCC(C)CC 098988 [2,0,0,0,0,0|1,0,1]=4 221 B5R0.3 CCC(N)CC 094499 [2,0,0,0,0,0|1,0,1]=4 222 B5R0.3 CCC(O)CC 358049 [2,0,0,0,0,0|0,0,2]=4 223 B5R0.3 CCN(C)CC 493739 [2,0,0,0,0,0|2,0,0]=4 224 B5R0.3 CCN(O)CC 105777 [2,0,0,0,0,0|1,0,1]=4 225 B5R0.3 CCN(O)CC 129600 [2,0,0,0,0,0|1,0,1]=4 226 B5R0.3 CCS(=O)CC 094782 [2,0,0,0,0,0|1,0,0]=3 227 B5R0.3 CNC(=O)CBr 043828 [2,0,0,0,0,0|2,0,0]=4 228 B5R0.3 CNC(=O)CCl 094091 [2,0,0,0,0,0|2,0,0]=4 229 B5R0.3 CNC(=O)CN 075035 [2,0,0,0,0,0|2,0,0]=4 230 B5R0.3 CNC(=O)NC 358273 [2,0,0,0,0,0|2,0,0]=4 231 B5R0.3 COC(=O)C#N 102552 [2,0,0,0,0,0|1,0,1]=4 232 B5R0.3 COC(=O)CBr 006774 [2,0,0,0,0,0|1,0,0]=3 233 B5R0.3 COC(=O)CCl 095344 [2,0,0,0,0,0|1,0,0]=3 234 B5R0.3 COC(=O)CI 103193 [2,0,0,0,0,0|1,0,0]=3 235 B5R0.3 COC(=O)CN M03021 [2,0,0,0,0,0|1,0,0]=3 236 B5R0.3 COC(=O)CO 227696 [2,0,0,0,0,0|1,0,0]=3 237 B5R0.3 COC(=O)CS 011917 [2,0,0,0,0,0|1,0,0]=3 238 B5R0.3 COC(=O)NN 094656 [2,0,0,0,0,0|2,0,0]=4 239 B5R0.3 COC(=O)OC 094559 [2,0,0,0,0,0|1,0,0]=3 240 B5R0.3 COC(=O)SCl 002587 [2,0,0,0,0,0|2,0,0]=4 241 B5R0.3 COS(=O)OC 094292 [2,0,0,0,0,0|2,0,0]=4 242 B5R0.3 CO[PH](=O)OC 098972 [2,0,0,0,0,0|2,0,0]=4 243 B5R0.3 NCC(=O)CN 245676 [2,0,0,0,0,0|2,0,0]=4 244 B5R0.3 O=C(CCl)CCl 469912 [2,0,0,0,0,0|2,0,0]=4 245 B5R0.3 O=C(CO)CO 093516 [2,0,0,0,0,0|2,0,0]=4 246 B5R0.5 C=C(C)C(=O)O 098014 [2,0,0,0,0,0|0,0,2]=4 247 B5R0.5 C=C(C)C(C)=O 155400 [2,0,0,0,0,0|0,0,2]=4 248 B5R0.5 CC(=O)C(=O)O 168700 [2,0,0,0,0,0|1,0,1]=4 249 B5R0.5 CC(=O)C(C)=O 099488 [2,0,0,0,0,0|1,0,1]=4 250 B5R0.5 CC(=O)C(C)C 098965 [2,0,0,0,0,0|0,0,0]=2 251 B5R0.5 CC(=O)C(C)Cl 520345 [2,0,0,0,0,0|1,0,0]=3 252 B5R0.5 CC(=O)C(C)O 449308 [2,0,0,0,0,0|1,0,0]=3 253 B5R0.5 CC(=O)C(F)F 025165 [2,0,0,0,0,0|2,0,0]=4 254 B5R0.5 CC(=O)N(C)C 044923 [2,0,0,0,0,0|1,0,0]=3 255 B5R0.5 CC(=O)N(C)C 103880 [2,0,0,0,0,0|1,0,0]=3 256 B5R0.5 CC(=O)N(C)C 105121 [2,0,0,0,0,0|1,0,0]=3 257 B5R0.5 CC(Br)C(=O)Br BR1124 [2,0,0,0,0,0|2,0,0]=4 258 B5R0.5 CC(Br)C(=O)O BR1120 [2,0,0,0,0,0|1,0,0]=3 259 B5R0.5 CC(Br)C(N)=O 222852 [2,0,0,0,0,0|2,0,0]=4 260 B5R0.5 CC(C)=C(C)C 358426 [2,0,0,0,0,0|1,0,1]=4 261 B5R0.5 CC(C)B(O)O 065614 [2,0,0,0,0,0|1,0,1]=4 262 B5R0.5 CC(C)C(=N)N 017191 [2,0,0,0,0,0|2,0,0]=4 263 B5R0.5 CC(C)C(=O)Cl 005019 [2,0,0,0,0,0|1,0,0]=3 264 B5R0.5 CC(C)C(=O)O 099395 [2,0,0,0,0,0|0,0,0]=2 265 B5R0.5 CC(C)C(C)C 101556 [2,0,0,0,0,0|1,0,1]=4 266 B5R0.5 CC(C)C(N)=O 091536 [2,0,0,0,0,0|1,0,0]=3 267 B5R0.5 CC(C)N(C)C 103843 [2,0,0,0,0,0|2,0,0]=4 268 B5R0.5 CC(C)S(=O)[O-] 035599 [2,0,0,0,0,0|1,0,1]=4 269 B5R0.5 CC(C)[N+](=O)[O-] 098355 [2,0,0,0,0,0|1,0,1]=4 270 B5R0.5 CC(Cl)C(=O)Cl 099576 [2,0,0,0,0,0|2,0,0]=4 271 B5R0.5 CC(Cl)C(=O)O 240303 [2,0,0,0,0,0|1,0,0]=3 272 B5R0.5 CC(Cl)C(N)=O 369655 [2,0,0,0,0,0|2,0,0]=4 273 B5R0.5 CC(F)C(=O)O 024847 [2,0,0,0,0,0|1,0,0]=3 274 B5R0.5 CC(N)C(=O)O 094978 [2,0,0,0,0,0|1,0,0]=3 275 B5R0.5 CC(O)C(=O)O 995229 [2,0,0,0,0,0|1,0,0]=3 276 B5R0.5 CC(O)C(=O)[O-] 492494 [2,0,0,0,0,0|1,0,1]=4 277 B5R0.5 CC(O)C(N)=O 341750 [2,0,0,0,0,0|2,0,0]=4 278 B5R0.5 CC(S)C(=O)O 520330 [2,0,0,0,0,0|1,0,0]=3 279 B5R0.5 CN(C)C(=O)Cl 051099 [2,0,0,0,0,0|2,0,0]=4 280 B5R0.5 CN(C)C(N)=O 342088 [2,0,0,0,0,0|2,0,0]=4 281 B5R0.5 C[C@@H](Cl)C(=O)O 019482 [2,0,0,0,0,0|1,0,0]=3 282 B5R0.5 C[C@@H](N)C(=O)O M02932 [2,0,0,0,0,0|1,0,0]=3 283 B5R0.5 C[C@@H](N)C(N)=O 076723 [2,0,0,0,0,0|2,0,0]=4 284 B5R0.5 C[C@@H](O)C(=O)O 208594 [2,0,0,0,0,0|1,0,0]=3 285 B5R0.5 C[C@@H](O)C(=O)[O-] 103154 [2,0,0,0,0,0|1,0,1]=4 286 B5R0.5 C[C@@H](O)C(N)=O 094768 [2,0,0,0,0,0|2,0,0]=4 287 B5R0.5 C[C@H](Br)C(=O)O 094052 [2,0,0,0,0,0|1,0,0]=3 288 B5R0.5 C[C@H](Cl)C(=O)O 216004 [2,0,0,0,0,0|1,0,0]=3 289 B5R0.5 C[C@H](N)C(=O)O 080323 [2,0,0,0,0,0|1,0,0]=3 290 B5R0.5 C[C@H](N)C(N)=O 092189 [2,0,0,0,0,0|2,0,0]=4 291 B5R0.5 C[C@H](O)C(=O)O 103316 [2,0,0,0,0,0|1,0,0]=3 292 B5R0.5 C[C@H](O)C(=O)[O-] 448793 [2,0,0,0,0,0|1,0,1]=4 293 B5R0.5 O=C(O)C(Br)Br 103029 [2,0,0,0,0,0|2,0,0]=4 294 B5R0.5 O=C(O)C(Cl)Cl 095059 [2,0,0,0,0,0|2,0,0]=4 295 B5R0.5 O=C(O)C(F)F 001231 [2,0,0,0,0,0|2,0,0]=4 296 B5R0.5 O=C(O)C(F)F 019092 [2,0,0,0,0,0|2,0,0]=4 297 B5R0.5 O=C(O)C(O)O 143700 [2,0,0,0,0,0|2,0,0]=4 298 B7R0.2 CC(C)NC(=O)CCl 307988 [1,1,0,0,0,0|2,0,0]=4 299 B7R0.2 COC(=O)CC(C)C 046834 [1,1,0,0,0,0|2,0,0]=4 300 B7R0.2 COC(=O)C[C@@H](C)O 079225 [1,1,0,0,0,0|2,0,0]=4 301 B7R0.2 COC(=O)C[C@H](C)O 208678 [1,1,0,0,0,0|2,0,0]=4 302 B7R0.3 C=CCOC(=O)OC 067150 [1,1,0,0,0,0|1,0,1]=4 303 B7R0.3 CCC(=O)NCCO 402339 [1,1,0,0,0,0|1,0,0]=3 304 B7R0.3 CCCCC(=O)OC 103432 [1,1,0,0,0,0|2,0,0]=4 305 B7R0.3 CCSCC(=O)OC 094646 [1,1,0,0,0,0|1,1,0]=4 306 B7R0.3 CC\C=C\C(=O)OC 011184 [1,1,0,0,0,0|2,0,0]=4 307 B7R0.3 COC(=O)CCCBr 214657 [1,1,0,0,0,0|2,0,0]=4 308 B7R0.3 COC(=O)CCCCl 386752 [1,1,0,0,0,0|2,0,0]=4 309 B7R0.3 COC(=O)CCCI 336691 [1,1,0,0,0,0|2,0,0]=4 310 B7R0.3 COC(=O)CCCN 009954 [1,1,0,0,0,0|2,0,0]=4 311 B7R0.3 COCCC(=O)OC 349308 [1,1,0,0,0,0|2,0,0]=4 312 B7R0.7 C=COC(=O)CCC 005032 [1,1,0,0,0,0|0,0,2]=4 313 B7R0.7 CC#CC(=O)OCC 095163 [1,1,0,0,0,0|0,0,1]=3 314 B7R0.7 CCNC(=O)CC#N 069313 [1,1,0,0,0,0|1,0,1]=4 315 B7R0.7 CCNC(=O)OCC 106284 [1,1,0,0,0,0|0,0,0]=2 316 B7R0.7 CCNC(=S)NCC 098974 [1,1,0,0,0,0|1,1,0]=4 317 B7R0.7 CCOC(=O)C=[N+]=[N-] 520479 [1,1,0,0,0,0|1,0,1]=4 318 B7R0.7 CCOC(=O)CC#N 022111 [1,1,0,0,0,0|0,0,1]=3 319 B7R0.7 CCOC(=O)CCBr 225998 [1,1,0,0,0,0|0,0,0]=2 320 B7R0.7 CCOC(=O)CCI 078702 [1,1,0,0,0,0|0,0,0]=2 321 B7R0.7 CCOC(=O)CCN 002479 [1,1,0,0,0,0|0,0,0]=2 322 B7R0.7 CCOC(=O)CNC 221430 [1,1,0,0,0,0|0,0,0]=2 323 B7R0.7 CCOC(=O)CNN 067177 [1,1,0,0,0,0|1,0,0]=3 324 B7R0.7 CCOC(=O)COC 013938 [1,1,0,0,0,0|0,0,0]=2 325 B7R0.7 CCOC(=O)CSC 449224 [1,1,0,0,0,0|0,0,0]=2 326 B7R0.7 CCOC(=O)N=C=S 002560 [1,1,0,0,0,0|1,0,1]=4 327 B7R0.7 CCOC(=O)OCC 094694 [1,1,0,0,0,0|0,0,0]=2 328 B7R0.7 CCOC(C)OCC 358253 [1,1,0,0,0,0|1,0,1]=4 329 B7R0.7 CCOS(=O)OCC 099079 [1,1,0,0,0,0|1,0,0]=3 330 B7R0.7 CCO[PH](=O)OCC 094551 [1,1,0,0,0,0|1,0,0]=3 331 B7R0.7 C\C=C\C(=O)OCC 098555 [1,1,0,0,0,0|0,0,1]=3 332 B7R0.7 [C-]#[N+]CC(=O)OCC 358365 [1,1,0,0,0,0|0,0,1]=3 333 B7R0.10 CCC(=O)C(=O)CC 464571 [1,1,0,0,0,0|1,0,0]=3 334 B7R0.10 CCC(=O)N(C)OC 306492 [1,1,0,0,0,0|2,0,0]=4 335 B7R0.10 CCC(Br)C(=O)OC 006777 [1,1,0,0,0,0|2,0,0]=4 336 B7R0.10 CCC(C)C(=O)NC 102997 [1,1,0,0,0,0|2,0,0]=4 337 B7R0.10 CCC(C)C(=O)OC 035885 [1,1,0,0,0,0|2,0,0]=4 338 B7R0.10 CCC(N)C(=O)OC 241817 [1,1,0,0,0,0|2,0,0]=4 339 B7R0.10 CCN(C)C(=O)CBr 075255 [1,1,0,0,0,0|2,0,0]=4 340 B7R0.10 CCN(C)C(=O)CCl 080286 [1,1,0,0,0,0|2,0,0]=4 341 B7R0.14 CC(C)(C)C(=O)CBr 538511 [1,1,0,0,0,0|1,0,0]=3 342 B7R0.14 CC(C)(C)C(=O)CCl 049259 [1,1,0,0,0,0|1,0,0]=3 343 B7R0.14 CC(C)(C)C(=O)CN 011349 [1,1,0,0,0,0|1,0,0]=3 344 B7R0.14 CC(C)(C)C(=O)NN 019316 [1,1,0,0,0,0|2,0,0]=4 345 B7R0.14 CC(C)(O)C(=O)NN 061445 [1,1,0,0,0,0|2,0,0]=4 346 B7R0.14 CCC(=O)C(F)(F)F 001574 [1,1,0,0,0,0|2,0,0]=4 347 B7R0.14 CCC(O)C(C)(C)C 106616 [1,1,0,0,0,0|0,0,2]=4 348 B7R0.14 CNC(=O)C(C)(C)Br 216731 [1,1,0,0,0,0|1,0,0]=3 349 B7R0.14 COC(=O)C(C)(C)Br 235671 [1,1,0,0,0,0|0,0,0]=2 350 B7R0.14 COC(=O)C(C)(C)C 002957 [1,1,0,0,0,0|0,0,0]=2 351 B7R0.14 COC(=O)C(C)(C)F 208685 [1,1,0,0,0,0|0,0,0]=2 352 B7R0.14 COC(=O)C(C)(C)N 078725 [1,1,0,0,0,0|0,0,0]=2 353 B7R0.14 COC(=O)C(C)(C)O 240986 [1,1,0,0,0,0|0,0,0]=2 354 B7R0.14 COC(=O)C(C)(F)F 094170 [1,1,0,0,0,0|1,0,0]=3 355 B7R0.14 COC(=O)C(F)(F)Cl 001776 [1,1,0,0,0,0|2,0,0]=4 356 B7R0.14 COC(=O)C(F)(F)F 001026 [1,1,0,0,0,0|2,0,0]=4 357 B7R0.16 CC(Br)C(=O)N(C)C 310622 [1,1,0,0,0,0|1,0,0]=3 358 B7R0.16 CC(C)C(=O)C(C)C 094125 [1,1,0,0,0,0|0,0,0]=2 359 B7R0.16 CC(C)C(=O)N(C)C 005868 [1,1,0,0,0,0|1,0,0]=3 360 B7R0.16 CC(C)C(N)C(C)C 214339 [1,1,0,0,0,0|1,0,1]=4 361 B7R0.16 CC(C)C(O)C(C)C 342202 [1,1,0,0,0,0|0,0,2]=4 362 B7R0.16 CC(C)P(Cl)C(C)C 013476 [1,1,0,0,0,0|2,0,0]=4 363 B7R0.16 CC(C)[SiH](Cl)C(C)C S06775 [1,1,0,0,0,0|1,1,0]=4 364 B7R0.16 CC(Cl)C(=O)N(C)C 103466 [1,1,0,0,0,0|1,0,0]=3 365 B7R0.16 CN(C)C(=O)N(C)C 094805 [1,1,0,0,0,0|2,0,0]=4 366 B7R0.4 CC(C)CNCCN 104760 [1,1,0,0,0,0|1,0,1]=4 367 B7R0.4 CC(C)OCCCN 520884 [1,1,0,0,0,0|2,0,0]=4 368 B7R0.4 CNCCNC(C)C 024580 [1,1,0,0,0,0|2,0,0]=4 369 B7R0.4 COCCNC(C)C 013931 [1,1,0,0,0,0|2,0,0]=4 370 B7R0.6 CC(=O)OCC(C)C 095004 [1,1,0,0,0,0|0,0,2]=4 371 B7R0.6 CC(C)SSC(C)C 099108 [1,1,0,0,0,0|1,1,0]=4 372 B9R0.6 CCOC(=O)C(Br)C(C)C 079431 [0,1,0,0,0,1|0,0,0]=2 373 B9R0.6 CCOC(=O)C(C)C(C)=O 079640 [0,1,0,0,0,1|1,0,1]=4 374 B9R0.6 CCOC(=O)C(Cl)C(C)=O 069254 [0,1,0,0,0,1|1,0,1]=4 375 B9R0.6 CCOC(=O)C(F)C(C)=O 008668 [0,1,0,0,0,1|1,0,1]=4 376 B9R0.6 CCOC(=O)C(N)C(C)C 002960 [0,1,0,0,0,1|0,0,0]=2 377 B9R0.6 CCOC(=O)[C@H](N)C(C)C 222219 [0,1,0,0,0,1|0,0,0]=2 378 B9R0.23 C\C=C(/C)C(=O)OC(C)C 104260 [0,1,0,0,0,1|1,0,1]=4 379 B9R0.34 CCOC(=O)CC(=O)CBr 076501 [0,1,0,0,0,1|1,0,1]=4 380 B9R0.34 CCOC(=O)CC(=O)CC 018694 [0,1,0,0,0,1|1,0,1]=4 381 B9R0.34 CCOC(=O)C[C@@H](O)CCl 079716 [0,1,0,0,0,1|1,0,0]=3 382 B9R0.34 CCOC(=O)C[C@H](O)CCl 091498 [0,1,0,0,0,1|1,0,0]=3 383 B9R0.34 CCOC(=O)NC(=O)CCl 009707 [0,1,0,0,0,1|1,0,1]=4 384 B9R0.34 CCOC(C)O[C@H](C)CO 104064 [0,1,0,0,0,1|1,0,1]=4 385 B9R0.44 CC(C)(C)OC(=O)CCBr 321571 [0,1,0,0,0,1|2,0,0]=4 386 B9R0.44 CC(C)(C)OC(=O)CCN 078600 [0,1,0,0,0,1|2,0,0]=4 387 B9R0.44 CC(C)(C)OC(=O)CCN 208957 [0,1,0,0,0,1|2,0,0]=4 388 B9R0.44 CC(C)(C)OC(=O)CCO 440272 [0,1,0,0,0,1|2,0,0]=4 389 B9R0.44 CCCC(=O)OC(C)(C)C 102742 [0,1,0,0,0,1|1,0,0]=3 390 B9R0.44 CCNC(=O)OC(C)(C)C 474542 [0,1,0,0,0,1|1,0,0]=3 391 B9R0.44 CCOC(=O)CC(C)(C)C 466687 [0,1,0,0,0,1|0,0,0]=2 392 B9R0.44 CCOC(=O)CC(C)(F)F 094758 [0,1,0,0,0,1|1,0,0]=3 393 B9R0.44 CCOC(=O)CC(F)(F)F 034728 [0,1,0,0,0,1|2,0,0]=4 394 B9R0.44 CCOC(=O)CS(C)(=O)=O 003724 [0,1,0,0,0,1|2,0,0]=4 395 B9R0.44 CNCC(=O)OC(C)(C)C 099224 [0,1,0,0,0,1|2,0,0]=4 396 B9R0.44 CNNC(=O)OC(C)(C)C 224639 [0,1,0,0,0,1|2,0,0]=4 397 B9R0.44 C\C=C\C(=O)OC(C)(C)C 115600 [0,1,0,0,0,1|1,0,1]=4 398 B9R0.53 CC(=O)CC(=O)CC(C)C 156900 [0,1,0,0,0,1|1,0,1]=4 399 B9R0.53 CC(C)CC(=O)CC(C)C 242812 [0,1,0,0,0,1|1,0,0]=3 400 B9R0.53 CC(C)NC(=S)NC(C)C 018562 [0,1,0,0,0,1|1,1,0]=4 401 B9R0.53 CC(C)OC(=O)OC(C)Cl 241282 [0,1,0,0,0,1|0,0,0]=2 402 B9R0.53 CC(C)O[PH](=O)OC(C)C 240976 [0,1,0,0,0,1|1,0,0]=3 403 B9R0.27 CCC(C)C(=O)C(C)CC 240656 [0,2,0,0,0,0|1,0,0]=3 404 B9R0.8 C\C=C(/C)C(=O)OCCC 104244 [0,2,0,0,0,0|0,0,1]=3 405 B9R0.19 CCOC(=O)C(C)(C)C#N 222626 [0,2,0,0,0,0|0,0,0]=2 406 B9R0.19 CCOC(=O)C(F)(F)CBr 228865 [0,2,0,0,0,0|1,0,0]=3 407 B9R0.19 CCOC(=O)C(F)(F)CC 035960 [0,2,0,0,0,0|1,0,0]=3 408 B9R0.35 C=CCC(C)C(=O)OCC 104524 [0,2,0,0,0,0|0,0,0]=2 409 B9R0.35 CCCC(Br)C(=O)OCC 236752 [0,2,0,0,0,0|1,0,0]=3 410 B9R0.35 CCOC(=O)C(=O)OCC 094696 [0,2,0,0,0,0|1,0,1]=4 411 B9R0.37 CCOC(=O)C(C#N)CC 075033 [0,2,0,0,0,0|0,0,1]=3 412 B9R0.3 O=C(OCCBr)C(F)(F)F 098500 [0,2,0,0,0,0|2,0,0]=4 413 B9R0.7 C=C(C)C(=O)OCC(C)C 106346 [0,2,0,0,0,0|0,0,2]=4 414 B9R0.7 C=C(C)C(=O)OCC(C)O 235572 [0,2,0,0,0,0|0,0,2]=4 415 B9R0.42 COC(=O)CC(=O)C(C)C 014783 [0,2,0,0,0,0|1,0,1]=4 416 B9R0.47 C=C(C)C(=O)OCCCC 106345 [0,2,0,0,0,0|0,0,2]=4 417 B9R0.47 C=C(C)C(=O)OCCOC 106347 [0,2,0,0,0,0|0,0,2]=4 418 B9R0.10 CC(C)OC(=O)C(F)(F)F 001203 [0,2,0,0,0,0|2,0,0]=4 419 B9R0.15 CCOC(OCC)C(C)C 104532 [0,2,0,0,0,0|0,0,2]=4 420 B9R0.57 C=C(C)C(=O)OC(C)(C)C 116400 [0,2,0,0,0,0|0,0,2]=4 421 B9R0.57 CC(Br)C(=O)OC(C)(C)C 115400 [0,2,0,0,0,0|1,0,0]=3 422 B9R0.57 CN(N)C(=O)OC(C)(C)C 208979 [0,2,0,0,0,0|2,0,0]=4 423 B9R0.57 C[C@H](N)C(=O)OC(C)(C)C M02952 [0,2,0,0,0,0|1,0,0]=3 424 B7R1.1 CCC1=NCCO1 336609 [1,0,0,1,0,0|1,0,0]=3 425 B7R1.2 CC1=CC(=O)CC1 078668 [1,0,0,1,0,0|1,0,1]=4 426 B7R1.2 CC1=CCC(=O)O1 098871 [1,0,0,1,0,0|0,0,2]=4 427 B7R1.2 CC1=CCC(=O)O1 107050 [1,0,0,1,0,0|0,0,2]=4 428 B7R1.2 CC1CCC(=O)N1 232918 [1,0,0,1,0,0|1,0,0]=3 429 B7R1.2 CC1CCC(=O)O1 243089 [1,0,0,1,0,0|0,0,0]=2 430 B7R1.2 CC1COC(=O)O1 044922 [1,0,0,1,0,0|1,0,0]=3 431 B7R1.2 C[C@@H]1COC(=O)O1 237778 [1,0,0,1,0,0|1,0,0]=3 432 B7R1.2 O=C1CCC(=O)O1 339548 [1,0,0,1,0,0|1,0,1]=4 433 B7R1.2 O=C1OCC(F)O1 098380 [1,0,0,1,0,0|2,0,0]=4 434 B7R1.3 C=C1CCCCC1 238843 [1,0,0,1,0,0|2,0,0]=4 435 B7R1.3 CC1=CCCCC1 098887 [1,0,0,1,0,0|2,0,0]=4 436 B7R1.3 N=C1CCCCN1 437867 [1,0,0,1,0,0|2,0,0]=4 437 B7R1.3 O=C1C=CCCC1 040004 [1,0,0,1,0,0|1,0,1]=4 438 B7R1.3 O=C1CCCCC1 046757 [1,0,0,1,0,0|1,0,0]=3 439 B7R1.3 O=C1CCCCC1 101607 [1,0,0,1,0,0|1,0,0]=3 440 B7R1.3 O=C1CCCCN1 043484 [1,0,0,1,0,0|1,0,0]=3 441 B7R1.3 O=C1CCCCO1 448260 [1,0,0,1,0,0|0,0,0]=2 442 B7R1.3 O=C1CCCNC1 078172 [1,0,0,1,0,0|2,0,0]=4 443 B7R1.3 O=C1CCCOC1 070460 [1,0,0,1,0,0|2,0,0]=4 444 B7R1.3 O=C1CCNCC1 008861 [1,0,0,1,0,0|2,0,0]=4 445 B7R1.3 O=C1CCOCC1 036435 [1,0,0,1,0,0|2,0,0]=4 446 B7R1.3 O=C1CCSCC1 069034 [1,0,0,1,0,0|2,0,0]=4 447 B7R1.3 O=C1CNCCN1 031681 [1,0,0,1,0,0|2,0,0]=4 448 B7R1.3 O=C1COCCN1 038232 [1,0,0,1,0,0|2,0,0]=4 449 B7R1.3 O=C1COCCO1 242965 [1,0,0,1,0,0|1,0,0]=3 450 B7R1.3 O=C1NCCCN1 208604 [1,0,0,1,0,0|2,0,0]=4 451 B7R1.3 OC1CCCCO1 068766 [1,0,0,1,0,0|0,0,2]=4 452 B7R1.4 CC1CCCC1=O 217631 [1,0,0,1,0,0|1,0,0]=3 453 B7R1.4 CC1CCOC1=O 092467 [1,0,0,1,0,0|0,0,0]=2 454 B7R1.4 CN1CCCC1=O 035918 [1,0,0,1,0,0|2,0,0]=4 455 B7R1.4 CN1CCCC1=O 041934 [1,0,0,1,0,0|2,0,0]=4 456 B7R1.4 CN1CCNC1=O 091683 [1,0,0,1,0,0|2,0,0]=4 457 B7R1.4 NC1CCNC1=O 047644 [1,0,0,1,0,0|2,0,0]=4 458 B7R1.4 NC1CCOC1=O 432676 [1,0,0,1,0,0|1,0,0]=3 459 B7R1.4 N[C@H]1CCOC1=O 078519 [1,0,0,1,0,0|1,0,0]=3 460 B7R1.4 O=C1NCCC1O 093757 [1,0,0,1,0,0|2,0,0]=4 461 B7R1.22 CNC(=O)C1CC1 527999 [1,0,0,1,0,0|2,0,0]=4 462 B7R1.22 COC(=O)C1CC1 022090 [1,0,0,1,0,0|2,0,0]=4 463 B7R1.22 O=C(CBr)C1CC1 064670 [1,0,0,1,0,0|2,0,0]=4 464 B7R1.14 CC1(C)COCN1 535769 [1,0,0,1,0,0|1,0,1]=4 465 B9R1.34 CC1CC(=O)OC(=O)C1 358400 [0,0,0,1,0,1|1,0,1]=4 466 B9R1.38 CC1(C)CC(=O)OC1=O 002557 [0,0,0,1,0,1|1,0,1]=4 467 B9R1.41 CC(=O)C1CCOC1=O 462873 [0,0,0,1,0,1|1,0,1]=4 468 B9R1.41 CC(C)N1CCNC1=O 063013 [0,0,0,1,0,1|1,0,0]=3 469 B9R1.66 CC1(C)CC(=O)CCO1 043695 [0,0,0,1,0,1|2,0,0]=4 470 B9R1.137 CC(C)OC(=O)C1CC1 102849 [0,0,0,1,0,1|1,0,0]=3 471 B9R1.3 CC1C(=O)CCCC1=O 050104 [0,1,0,1,0,0|1,0,1]=4 472 B9R1.3 CC1CCCC(C)C1=O 493733 [0,1,0,1,0,0|1,0,0]=3 473 B9R1.3 CN1CCCN(C)C1=O 038213 [0,1,0,1,0,0|2,0,0]=4 474 B9R1.3 CN1CCCN(C)C1=O 101866 [0,1,0,1,0,0|2,0,0]=4 475 B9R1.37 CC1CC(C)C(=O)C1=O 102672 [0,1,0,1,0,0|1,0,0]=3 476 B9R1.5 NC1CCCCNC1=O 011374 [0,1,0,1,0,0|2,0,0]=4 477 B9R1.5 N[C@@H]1CCCCNC1=O 034333 [0,1,0,1,0,0|2,0,0]=4 478 B9R1.5 N[C@H]1CCCCNC1=O 011373 [0,1,0,1,0,0|2,0,0]=4 479 B9R1.15 N#CC1CCCCC1=O 023580 [0,1,0,1,0,0|1,0,1]=4 480 B9R1.69 CC1CN(C)CCC1=O 011704 [0,1,0,1,0,0|1,0,0]=3 481 B9R1.73 CCOC(=O)C1CCC1 041921 [0,1,0,1,0,0|0,0,0]=2 482 B9R1.74 CCOC(=O)C1(N)CC1 037843 [0,1,0,1,0,0|0,0,0]=2 483 B9R1.40 CC1(C)CCCCC1=O 049771 [0,1,0,1,0,0|1,0,0]=3 484 B9R1.100 CCCNC(=O)C1CC1 238857 [0,1,0,1,0,0|1,0,0]=3 485 B9R2.39 O=C1CC2CCC1C2 463393 [0,0,0,2,0,0|1,0,0]=3 486 B9R2.109 O=C1CCCC2OC12 329460 [0,0,0,2,0,0|2,0,0]=4 487 B9R2.87 O=C(C1CC1)C2CC2 009133 [0,0,0,2,0,0|1,0,0]=3 488 B9R0.48 C=C(C)CCC(=O)OCC 521452 [0,0,0,0,0,2|0,0,2]=4 489 B9R0.48 CCOC(=O)CCC(C)=O 094793 [0,0,0,0,0,2|1,0,1]=4 490 B9R0.48 CCOC(=O)CNC(C)=O M03018 [0,0,0,0,0,2|1,0,1]=4 491 B9R0.48 CCOC(=O)CNC(C)C 033421 [0,0,0,0,0,2|0,0,0]=2 492 B9R0.48 CCOC(=O)\C=C\N(C)C 043422 [0,0,0,0,0,2|1,0,0]=3