0 B20R0.32083 CCCCCCC=CCCCCCCCC(=O)NCCO MCULE-2264957123 [0,0,0,0,0,0|0,0,2]=2 1 B20R0.32083 CCCCCCCCCCCCCCCC(=O)NCCO MCULE-1978521574 [0,0,0,0,0,0|0,0,0]=0 2 B20R0.32083 CCCCCCCCCCCCCCCC(=O)OCCCl MCULE-6535225374 [0,0,0,0,0,0|2,0,0]=2 3 B20R0.32083 CCCCCCCCCCCCCCCC(=O)OCCO MCULE-7056405953 [0,0,0,0,0,0|1,0,0]=1 4 B20R0.32083 CCCCCCCCCCCCCCCC(=O)SCCO MCULE-3908690662 [0,0,0,0,0,0|1,0,0]=1 5 B19R0.36 CCCCCCCCCCCCCCCCCCCC MCULE-4659194332 [1,0,0,0,0,0|2,0,1]=4 6 B19R0.36 CCCCCCCCCCCCCCCCCCCN MCULE-2134609571 [1,0,0,0,0,0|2,0,1]=4 7 B19R0.36 CCCCCCCCCCCCCCCCCCCO MCULE-6992104307 [1,0,0,0,0,0|1,0,1]=3 8 B19R0.36 CCCCCCCCCCCCCCCCNCCO MCULE-2098020562 [1,0,0,0,0,0|0,0,1]=2 9 B19R0.36 CCCCCCCCCCCCCCCCNCCO MCULE-9219383518 [1,0,0,0,0,0|0,0,1]=2 10 B19R0.36 CCCCCCCCCCCCCCCCOCCO MCULE-8116144329 [1,0,0,0,0,0|1,0,1]=3 11 B19R0.36 OCCCCCCCCCCCCCCCCCCO MCULE-6691412387 [1,0,0,0,0,0|2,0,1]=4 12 B19R0.36 [NH2+](CCO)CCCCCCCCCCCCCCCC MCULE-3078531807 [1,0,0,0,0,0|0,0,2]=3 13 B19R0.182 C=COC(=O)CCCCCCCCCCCCCCC MCULE-2966237485 [1,0,0,0,0,0|1,0,2]=4 14 B19R0.182 CCCCCC/C=C\CCCCCCCC(=O)OCC MCULE-3295314962 [1,0,0,0,0,0|1,0,2]=4 15 B19R0.182 CCCCCCC=CCCCCCCCC(=O)OCC MCULE-7712829052 [1,0,0,0,0,0|1,0,2]=4 16 B19R0.182 CCCCCCCCCCCCCCCC(=O)OCC MCULE-8045613210 [1,0,0,0,0,0|1,0,0]=2 17 B19R0.182 CCCCCCCCCCCCCCCC(=O)OCCl MCULE-1596942672 [1,0,0,0,0,0|2,0,0]=3 18 B19R0.182 CCCCCCCCCCCCCCOC(=O)CCC MCULE-9781248122 [1,0,0,0,0,0|2,0,0]=3 19 B19R0.182 CCCCCCCCCCCCNCCC(=O)OCC MCULE-4138162164 [1,0,0,0,0,0|2,0,0]=3 20 B19R0.26303 CCCCCCCCCCCCCCC(=O)NCCO MCULE-8182564625 [1,0,0,0,0,0|0,0,0]=1 21 B21R0.2971 CCCCCCCCCCCCCCCC(=O)OCCCC MCULE-5253414141 [0,1,0,0,0,0|2,0,0]=3 22 B21R0.9301 CCCCCCCCCCCCCCCCC(=O)NCCO MCULE-9792925645 [0,1,0,0,0,0|0,0,0]=1 23 B21R0.36393 CCCCCCCCCCCCCCCC(=O)N[C@H](C)CO MCULE-2437750168 [0,1,0,0,0,0|0,0,0]=1 24 B21R0.36393 CCCCCCCCCCCCCCCC(O)CC(O)CO MCULE-5049191504 [0,1,0,0,0,0|1,0,2]=4 25 B21R0.36773 CCCCCCCCCCCCCCCC(=O)CC[NH+](C)C MCULE-5846531773 [0,1,0,0,0,0|3,0,0]=4 26 B21R0.36773 CCCCCCCCCCCCCCCC(=O)CC[NH+](C)C MCULE-6949832823 [0,1,0,0,0,0|3,0,0]=4 27 B21R0.36773 CCCCCCCCCCCCCCCC(=O)NCC(=O)O MCULE-1871722116 [0,1,0,0,0,0|0,0,1]=2 28 B21R0.36773 CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] MCULE-2818303268 [0,1,0,0,0,0|0,0,2]=3 29 B21R0.36773 CCCCCCCCCCCCCCCC(=O)NC[C@@H](C)O MCULE-8217281786 [0,1,0,0,0,0|0,0,0]=1 30 B21R0.36773 CCCCCCCCCCCCCCCC(=O)OCC(C)C MCULE-6758263343 [0,1,0,0,0,0|2,0,0]=3 31 B18R0.221 CCCCCCCCCCCCCCCC#CCO MCULE-9312932131 [2,0,0,0,0,0|0,0,2]=4 32 B18R0.221 CCCCCCCCCCCCCCCCCCBr MCULE-1698743735 [2,0,0,0,0,0|1,0,1]=4 33 B18R0.221 CCCCCCCCCCCCCCCCCCC MCULE-7331201096 [2,0,0,0,0,0|1,0,1]=4 34 B18R0.221 CCCCCCCCCCCCCCCCCCCl MCULE-7660459113 [2,0,0,0,0,0|1,0,1]=4 35 B18R0.221 CCCCCCCCCCCCCCCCCCI MCULE-7219587354 [2,0,0,0,0,0|1,0,1]=4 36 B18R0.221 CCCCCCCCCCCCCCCCCCN MCULE-1071635443 [2,0,0,0,0,0|1,0,1]=4 37 B18R0.221 CCCCCCCCCCCCCCCCCCN MCULE-4763148758 [2,0,0,0,0,0|1,0,1]=4 38 B18R0.221 CCCCCCCCCCCCCCCCCCN MCULE-6780490435 [2,0,0,0,0,0|1,0,1]=4 39 B18R0.221 CCCCCCCCCCCCCCCCCCO MCULE-4390437415 [2,0,0,0,0,0|0,0,1]=3 40 B18R0.221 CCCCCCCCCCCCCCCCCCS MCULE-1398131164 [2,0,0,0,0,0|0,1,1]=4 41 B18R0.221 CCCCCCCCCCCCCCCCSCC MCULE-6430570072 [2,0,0,0,0,0|1,0,1]=4 42 B18R0.221 CCCCCCCCCCCCCCNCCCO MCULE-5168079887 [2,0,0,0,0,0|1,0,1]=4 43 B18R0.221 CCCCCCCCCCCCOCCOCCO MCULE-7043512916 [2,0,0,0,0,0|2,0,0]=4 44 B18R0.221 CCCCCCCCCCCCSCCOCCO MCULE-5914963385 [2,0,0,0,0,0|2,0,0]=4 45 B18R0.221 OCCCCCCCCCCCCCCCCCO MCULE-8245676043 [2,0,0,0,0,0|1,0,1]=4 46 B18R0.110 CCCCCCCCCCCCCCC(=O)OCC MCULE-3321531994 [2,0,0,0,0,0|1,0,0]=3 47 B18R0.110 CCCCCCCCCCCCCCC(=O)OCCl MCULE-7954802898 [2,0,0,0,0,0|2,0,0]=4 48 B18R0.110 CCCCCCCCCCCCCCC(O)CCO MCULE-1422813299 [2,0,0,0,0,0|0,0,2]=4 49 B18R0.110 CCCCCCCCCCCCNCC(=O)OCC MCULE-5933972937 [2,0,0,0,0,0|2,0,0]=4 50 B18R0.171 CCCCCCCCCCCCCCCC(=O)NC MCULE-9243465329 [2,0,0,0,0,0|0,0,0]=2 51 B18R0.171 CCCCCCCCCCCCCCCC(=O)NN MCULE-7345615974 [2,0,0,0,0,0|1,0,0]=3 52 B18R0.171 CCCCCCCCCCCCCCCC(=O)OC MCULE-2282587787 [2,0,0,0,0,0|1,0,0]=3 53 B18R0.171 CCCCCCCCCCCCCCOC(=O)CCl MCULE-3654885097 [2,0,0,0,0,0|2,0,0]=4 54 B18R0.171 COC(=O)CCCCCCCCCCCCCCBr MCULE-4104671169 [2,0,0,0,0,0|2,0,0]=4 55 B18R0.171 COC(=O)CCCCCCCCCCCCCCO MCULE-7795037428 [2,0,0,0,0,0|2,0,0]=4 56 B18R0.171 NNC(=O)CCCCCCCCCCCCCCO MCULE-3879943616 [2,0,0,0,0,0|2,0,0]=4 57 B18R0.3155 CCCCCCCCCCCCCC(=O)NCCO MCULE-9095389474 [2,0,0,0,0,0|0,0,0]=2 58 B18R0.3155 CCCCCCCCCCCCCC(=O)OCCC MCULE-2136464867 [2,0,0,0,0,0|2,0,0]=4 59 B18R0.3155 CCCCCCCCCCCCCC(=O)OCCCl MCULE-7601866704 [2,0,0,0,0,0|2,0,0]=4 60 B18R0.3155 CCCCCCCCCCCCCC(=O)OCCO MCULE-8058925190 [2,0,0,0,0,0|1,0,0]=3 61 B18R0.3155 CCCCCCCCCCCCNC(=S)NCCO MCULE-6855568173 [2,0,0,0,0,0|1,1,0]=4 62 B20R0.2932 CCCCCCCCCCCCCCCCCCCCO MCULE-7922551976 [1,1,0,0,0,0|1,0,1]=4 63 B20R0.2932 CCCCCCCCCCCCCCCCNCCC#N MCULE-6278186399 [1,1,0,0,0,0|1,0,1]=4 64 B20R0.2932 CCCCCCCCCCCCCCCCNCCCC MCULE-4030338906 [1,1,0,0,0,0|1,0,1]=4 65 B20R0.2932 CCCCCCCCCCCCCCCCNCCCN MCULE-4950352025 [1,1,0,0,0,0|1,0,1]=4 66 B20R0.2932 CCCCCCCCCCCCCCCCNCCCO MCULE-4308349339 [1,1,0,0,0,0|0,0,1]=3 67 B20R0.2932 CCCCCCCCCCCCCCCCOCCCO MCULE-8496439735 [1,1,0,0,0,0|1,0,1]=4 68 B20R0.2932 OCCCCCCCCCCCCCCCCCCCO MCULE-7817124881 [1,1,0,0,0,0|1,0,1]=4 69 B20R0.31940 CCCCCCCCCCCCCCCCNCC(C)O MCULE-7139978545 [1,1,0,0,0,0|0,0,1]=3 70 B20R0.112 CCCCCCCCCCCCCCCC(=O)C(N)CO MCULE-3845641330 [1,1,0,0,0,0|0,0,0]=2 71 B20R0.112 CCCCCCCCCCCCCCCC(=O)C(N)CO MCULE-8054726480 [1,1,0,0,0,0|0,0,0]=2 72 B20R0.112 CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO MCULE-6138495940 [1,1,0,0,0,0|0,0,0]=2 73 B20R0.112 CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO MCULE-8795610832 [1,1,0,0,0,0|0,0,0]=2 74 B20R0.112 CCCCCCCCCCCCCCCC(O)C(N)CO MCULE-3630541438 [1,1,0,0,0,0|0,0,2]=4 75 B20R0.112 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO MCULE-3625278871 [1,1,0,0,0,0|0,0,2]=4 76 B20R0.112 CCCCCCCCCCCCCCC[C@@H](O)[C@H](N)CO MCULE-3195674644 [1,1,0,0,0,0|0,0,2]=4 77 B20R0.112 CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO MCULE-1565370355 [1,1,0,0,0,0|0,0,2]=4 78 B20R0.112 CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO MCULE-6712943117 [1,1,0,0,0,0|0,0,2]=4 79 B20R0.112 CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO MCULE-5576363565 [1,1,0,0,0,0|0,0,2]=4 80 B20R0.112 [C@H](N)(CO)[C@H](O)CCCCCCCCCCCCCCC MCULE-2216168794 [1,1,0,0,0,0|0,0,2]=4 81 B20R0.2931 CCCCCCCCCCCCCCCC(=O)CC(=O)O MCULE-8568594657 [1,1,0,0,0,0|0,0,1]=3 82 B20R0.2931 CCCCCCCCCCCCCCCC(=O)NC(C)C MCULE-2673572287 [1,1,0,0,0,0|0,0,0]=2 83 B20R0.2931 CCCCCCCCCCCCCCCC(=O)OC(C)C MCULE-5640904803 [1,1,0,0,0,0|1,0,0]=3 84 B20R0.32504 CCCCCCCCCCCCCCC(=O)C(=O)OCC MCULE-8200337310 [1,1,0,0,0,0|1,0,1]=4 85 B22R0.2865 CCCCCCCCCCCCCCCC(=O)NCCC(=O)O MCULE-1328237079 [0,2,0,0,0,0|0,0,0]=2 86 B22R0.27190 CCCCCCCCCCCCCCCC(=O)OCC(O)CO MCULE-4565103009 [0,2,0,0,0,0|1,0,0]=3 87 B22R0.27190 CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO MCULE-1447531931 [0,2,0,0,0,0|1,0,0]=3 88 B22R0.27190 CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO MCULE-9198473050 [0,2,0,0,0,0|1,0,0]=3 89 B22R0.27190 CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO MCULE-5780776753 [0,2,0,0,0,0|1,0,0]=3 90 B22R0.27190 CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO MCULE-8409854551 [0,2,0,0,0,0|1,0,0]=3 91 B22R0.38216 CCCCCCCCCCCCCCSCC(=O)NCCCC MCULE-8746072366 [0,2,0,0,0,0|1,0,0]=3 92 B22R0.38515 CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO MCULE-5510847560 [0,2,0,0,0,0|0,0,2]=4 93 B22R0.38515 CCCCCC=CCC=CCCCCCCCC(=O)NCCO MCULE-1367738522 [0,2,0,0,0,0|0,0,2]=4 94 B22R0.38515 CCCCCCCC/C=C\CCCCCCCC(=O)NCCO MCULE-5627823576 [0,2,0,0,0,0|0,0,0]=2 95 B22R0.38515 CCCCCCCCC=CCCCCCCCC(=O)NCCO MCULE-7789529745 [0,2,0,0,0,0|0,0,0]=2 96 B22R0.38515 CCCCCCCCCCCCCCCCCC(=O)NCCO MCULE-2155628141 [0,2,0,0,0,0|0,0,0]=2 97 B22R0.38515 CCCCCCCCCCCCCCCCCC(=O)OCCCl MCULE-7434426499 [0,2,0,0,0,0|2,0,0]=4 98 B22R0.38515 CCCCCCCCCCCCCCCCCC(=O)OCCO MCULE-6821432182 [0,2,0,0,0,0|1,0,0]=3 99 B22R0.27176 CCCCCCCCCCCCCC(O)CC(=O)NCC(=O)O MCULE-7856690870 [0,2,0,0,0,0|0,0,1]=3 100 B22R0.9493 CCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O MCULE-6345776631 [0,2,0,0,0,0|0,0,1]=3 101 B22R0.9493 CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O MCULE-2702063390 [0,2,0,0,0,0|0,0,1]=3 102 B22R0.9493 CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O MCULE-7044360073 [0,2,0,0,0,0|0,0,1]=3 103 B22R0.9493 CCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O MCULE-3708049889 [0,2,0,0,0,0|1,0,1]=4 104 B22R0.9493 CCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O MCULE-5134797870 [0,2,0,0,0,0|1,0,1]=4 105 B22R0.10671 CCCCCCCCCCCCCCCC(=O)NC(CO)CO MCULE-8144158991 [0,2,0,0,0,0|0,0,0]=2 106 B22R0.10671 CCCCCCCCCCCCCCCC(=O)OC(CO)CO MCULE-1567987378 [0,2,0,0,0,0|1,0,0]=3 107 B22R0.10672 CCCCCCCCCCCCCCCC(=O)C(O)C(O)CO MCULE-3597766176 [0,2,0,0,0,0|1,0,0]=3 108 B22R0.10669 CCCCCCCCCCCCCCCC(=O)N(C)CC(=O)O MCULE-8522653565 [0,2,0,0,0,0|0,0,1]=3 109 B22R0.10669 CCCCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-] MCULE-1703700063 [0,2,0,0,0,0|0,0,2]=4 110 B20R1.250 CCCCCCCCCCCCCC1CCCC(=O)O1 MCULE-8092098189 [1,0,0,1,0,0|2,0,0]=4 111 B22R1.3322 CCCCCCCCCCCCCCCC(=O)N1CCCC1 MCULE-8275733931 [0,1,0,1,0,0|1,0,0]=3