0 B8R0.28 CC(=O)CCC=C(C)C 242741 [0,0,0,0,0,0|1,0,0]=1 1 B8R0.28 CC(=O)CCCC(=O)O 208771 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.28 CC(=O)CCCC(C)C 242651 [0,0,0,0,0,0|1,0,2]=3 3 B8R0.28 CC(=O)NCCC(=O)O 208784 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.28 CC(=O)NCCC(C)C 341839 [0,0,0,0,0,0|1,0,2]=3 5 B8R0.28 CC(=O)OCC=C(C)C 241095 [0,0,0,0,0,0|0,1,0]=1 6 B8R0.28 CC(=O)OCCC(C)C 106519 [0,0,0,0,0,0|0,1,2]=3 7 B8R0.28 CC(=O)O[Pd]OC(C)=O 035785 [0,0,0,0,0,0|3,1,0]=4 8 B8R0.28 CC(=O)O[Pd]OC(C)=O 102429 [0,0,0,0,0,0|3,1,0]=4 9 B8R0.28 CC(=O)SCCC(=O)O 104707 [0,0,0,0,0,0|2,0,1]=3 10 B8R0.28 CC(C)CCCC(=O)O 002773 [0,0,0,0,0,0|2,0,2]=4 11 B8R0.28 CN(C)CCCC(=O)O 236794 [0,0,0,0,0,0|3,0,1]=4 12 B7R0.4 CC(C)CCNC=O 104304 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.4 CCCCCC(C)=O 104307 [1,0,0,0,0,0|1,0,2]=4 14 B7R0.4 CCCCNC(C)=O 103568 [1,0,0,0,0,0|1,0,2]=4 15 B7R0.4 CCCCOC(C)=O 098991 [1,0,0,0,0,0|0,1,2]=4 16 B7R0.4 CCCCOC(C)=O 102158 [1,0,0,0,0,0|0,1,2]=4 17 B7R0.4 C\C=C\C=C\C(=O)O 104773 [1,0,0,0,0,0|2,0,1]=4 18 B9R0.1 C=CC(=C)CCC=C(C)C 242803 [0,1,0,0,0,0|2,0,1]=4 19 B9R0.1 CC(C)=CCCC(C)C=O 431186 [0,1,0,0,0,0|1,0,1]=3 20 B9R0.1 COC(C)CCOC(C)=O 208973 [0,1,0,0,0,0|0,1,2]=4 21 B9R0.1 C\C=C(C)\C=C\C=C(C)C 104616 [0,1,0,0,0,0|2,0,1]=4 22 B9R0.53 CC(C)=CC(=O)C=C(C)C 075754 [0,1,0,0,0,0|2,0,1]=4 23 B9R0.56 CC(=O)OCC[Si](C)(C)Cl S00014 [0,1,0,0,0,0|0,2,1]=4 24 B9R1.35 CC(=O)C1=CC=C(C)S1 001262 [0,0,0,1,0,0|2,0,1]=4 25 B9R1.49 CN1CCCC(=O)CC1 069080 [0,0,0,1,0,0|2,0,1]=4 26 B9R1.66 CC1(C)CC(=O)CCO1 043695 [0,0,0,1,0,0|2,0,1]=4 27 B7R0.6 CC(=O)CCC(=O)O 079484 [0,0,0,0,1,0|2,0,1]=4 28 B7R0.6 CC(=O)CCC(C)=O 494125 [0,0,0,0,1,0|1,0,1]=3 29 B7R0.6 CC(=O)CCC(C)C 106440 [0,0,0,0,1,0|0,0,2]=3 30 B7R0.6 CC(=O)CCN(C)C 043224 [0,0,0,0,1,0|1,0,1]=3 31 B7R0.6 CC(=O)NCC(=O)O 097974 [0,0,0,0,1,0|3,0,0]=4 32 B7R0.6 CC(=O)NCC(C)C 103683 [0,0,0,0,1,0|1,0,1]=3 33 B7R0.6 CC(=O)OCC(=O)O 228175 [0,0,0,0,1,0|2,1,0]=4 34 B7R0.6 CC(=O)OCC(C)C 095004 [0,0,0,0,1,0|0,1,1]=3 35 B7R0.6 CC(=O)\C=C\N(C)C 106573 [0,0,0,0,1,0|1,0,1]=3 36 B7R0.6 CC(C)=CC=C(C)C 078040 [0,0,0,0,1,0|1,0,1]=3 37 B7R0.6 CC(C)COC(=O)Cl 046752 [0,0,0,0,1,0|1,1,1]=4 38 B7R0.6 CC(C)SCC(=O)O 311009 [0,0,0,0,1,0|2,0,1]=4 39 B7R0.6 CC(C)\C=C\C(=O)O 011183 [0,0,0,0,1,0|1,0,2]=4 40 B7R0.6 CN(C)CCC(=O)O 046799 [0,0,0,0,1,0|2,0,1]=4 41 B9R0.55 CC(=O)NCCNC(C)=O 069269 [0,0,0,0,0,1|2,0,1]=4 42 B6R0.4 C=CCCC(=O)O 002777 [2,0,0,0,0,0|2,0,0]=4 43 B6R0.4 C=CCCC(C)=O 358446 [2,0,0,0,0,0|1,0,0]=3 44 B6R0.4 C=CCNC(C)=O 103870 [2,0,0,0,0,0|1,0,0]=3 45 B6R0.4 C=CCOC(=O)Cl 099832 [2,0,0,0,0,0|1,1,0]=4 46 B6R0.4 C=CCOC(C)=O 099570 [2,0,0,0,0,0|0,1,0]=3 47 B6R0.4 CCCCC(C)=O 098350 [2,0,0,0,0,0|0,0,2]=4 48 B6R0.4 CCCNC(C)=O 099232 [2,0,0,0,0,0|1,0,1]=4 49 B6R0.4 CCCOC(C)=O 104128 [2,0,0,0,0,0|0,1,1]=4 50 B6R0.4 CN(C)\C=C\C=O 044782 [2,0,0,0,0,0|1,0,1]=4 51 B6R0.4 CO\C=C\C(C)=O 099154 [2,0,0,0,0,0|1,0,1]=4 52 B6R0.6 C\C=C\C=C\C=O 242913 [2,0,0,0,0,0|1,0,1]=4 53 B8R0.9 COC(=O)CCC(C)=O 099360 [1,1,0,0,0,0|2,0,0]=4 54 B8R0.23 CC(=O)CC(=O)N(C)C 324094 [0,1,0,0,1,0|1,0,0]=3 55 B10R0.3 CC(C)=CCC\C(C)=C/CO 235903 [0,2,0,0,0,0|1,0,1]=4 56 B10R0.3 CC(C)=CCC\C(C)=C\C=O 242617 [0,2,0,0,0,0|1,0,0]=3 57 B10R0.3 CC(C)=CCC\C(C)=C\CN 099498 [0,2,0,0,0,0|2,0,0]=4 58 B10R0.3 CC(C)=CCC\C(C)=C\CO 235902 [0,2,0,0,0,0|1,0,1]=4 59 B8R1.7 O=C(O)C1CC=CC1 011660 [1,0,0,1,0,0|2,0,0]=4 60 B8R1.3 CC1=NNC(=O)CC1 068760 [0,0,0,1,1,0|2,0,0]=4 61 B8R1.3 CC1CCC(=O)CC1 241022 [0,0,0,1,1,0|0,0,2]=4 62 B8R1.3 CN1CCC(=O)CC1 078184 [0,0,0,1,1,0|1,0,1]=4 63 B8R1.3 CN1CCC(=O)CC1 105797 [0,0,0,1,1,0|1,0,1]=4 64 B8R1.3 O=C1CCC(=O)CC1 078914 [0,0,0,1,1,0|1,0,1]=4 65 B8R1.51 CC1(C)CNC(=O)C1 043825 [0,0,0,1,1,0|1,0,1]=4 66 B10R1.13 C=C(C)[C@@H]1CC=C(C)CC1 320109 [0,1,0,1,0,0|2,0,0]=4 67 B10R1.13 C=C(C)[C@H]1CC=C(C)CC1 068073 [0,1,0,1,0,0|2,0,0]=4 68 B10R1.13 CC(=O)C1CC=C(C)CC1 223842 [0,1,0,1,0,0|1,0,0]=3 69 B6R0.2 C=C(C)C=C(C)C 104537 [0,0,0,0,2,0|1,0,0]=3 70 B6R0.2 C=C(C)OC(C)=O 101993 [0,0,0,0,2,0|0,1,1]=4 71 B6R0.2 CC(=O)C=C(C)C 098815 [0,0,0,0,2,0|0,0,0]=2 72 B6R0.2 CC(=O)CC(C)=O 100600 [0,0,0,0,2,0|1,0,0]=3 73 B6R0.2 CC(=O)CC(C)C 044985 [0,0,0,0,2,0|0,0,1]=3 74 B6R0.2 CC(=O)CC(C)C 102383 [0,0,0,0,2,0|0,0,1]=3 75 B6R0.2 CC(=O)CC(N)=O 444419 [0,0,0,0,2,0|2,0,0]=4 76 B6R0.2 CC(=O)NC(C)C 208609 [0,0,0,0,2,0|1,0,1]=4 77 B6R0.2 CC(=O)OC(C)=O 035908 [0,0,0,0,2,0|1,1,0]=4 78 B6R0.2 CC(=O)OC(C)=O 099749 [0,0,0,0,2,0|1,1,0]=4 79 B6R0.2 CC(=O)OC(C)C 099370 [0,0,0,0,2,0|0,1,1]=4 80 B6R0.2 CC(=O)[CH-]C(C)=O 450501 [0,0,0,0,2,0|1,0,1]=4 81 B6R0.2 CC(=O)\C=C(\C)[O-] 095827 [0,0,0,0,2,0|1,0,0]=3 82 B6R0.2 CC(=O)\C=C(\C)[O-] 102213 [0,0,0,0,2,0|1,0,0]=3 83 B6R0.2 CC(=O)\C=C(\C)[O-] 103716 [0,0,0,0,2,0|1,0,0]=3 84 B6R0.2 CC(=O)\C=C(\C)[O-] 103741 [0,0,0,0,2,0|1,0,0]=3 85 B6R0.2 CC(=O)\C=C(\C)[O-] 415350 [0,0,0,0,2,0|1,0,0]=3 86 B6R0.2 CC(=O)\C=C(\C)[O-] 494110 [0,0,0,0,2,0|1,0,0]=3 87 B6R0.2 CC(=[OH+])C=C(C)O 245745 [0,0,0,0,2,0|1,0,1]=4 88 B6R0.2 CC(C)=CC(=O)Cl 438394 [0,0,0,0,2,0|1,0,0]=3 89 B6R0.2 CC(C)=CC(=O)O 208603 [0,0,0,0,2,0|1,0,0]=3 90 B6R0.2 CC(C)CC(=O)Cl 520885 [0,0,0,0,2,0|1,0,1]=4 91 B6R0.2 CC(C)CC(=O)O 242835 [0,0,0,0,2,0|1,0,1]=4 92 B6R0.2 CC(C)CC(N)=O 342138 [0,0,0,0,2,0|1,0,1]=4 93 B6R0.2 CN(C)CC(=O)O 044353 [0,0,0,0,2,0|2,0,0]=4 94 B6R0.2 CN(C)CC(=O)O 216339 [0,0,0,0,2,0|2,0,0]=4