0 B21R0.36773 CCCCCCCCCCCCCCCC(=O)CC[NH+](C)C MCULE-5846531773 [0,0,0,0,0,0|4,0,0]=4 1 B21R0.36773 CCCCCCCCCCCCCCCC(=O)CC[NH+](C)C MCULE-6949832823 [0,0,0,0,0,0|4,0,0]=4 2 B21R0.36773 CCCCCCCCCCCCCCCC(=O)NCC(=O)O MCULE-1871722116 [0,0,0,0,0,0|0,0,0]=0 3 B21R0.36773 CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] MCULE-2818303268 [0,0,0,0,0,0|0,0,1]=1 4 B21R0.36773 CCCCCCCCCCCCCCCC(=O)NC[C@@H](C)O MCULE-8217281786 [0,0,0,0,0,0|1,0,1]=2 5 B21R0.36773 CCCCCCCCCCCCCCCC(=O)OCC(C)C MCULE-6758263343 [0,0,0,0,0,0|3,0,1]=4 6 B21R0.36773 CCCCCCCCCCCCCCNC(=O)C=CC(=O)O MCULE-5538736471 [0,0,0,0,0,0|2,0,1]=3 7 B20R0.31940 CCCCCCCCCCCCCCCCCCC(=O)C MCULE-6612200716 [1,0,0,0,0,0|2,0,1]=4 8 B20R0.31940 CCCCCCCCCCCCCCCCCCC(=O)Cl MCULE-8687950753 [1,0,0,0,0,0|2,0,1]=4 9 B20R0.31940 CCCCCCCCCCCCCCCCCCC(=O)N MCULE-5930779500 [1,0,0,0,0,0|2,0,1]=4 10 B20R0.31940 CCCCCCCCCCCCCCCCCCC(=O)O MCULE-3651545554 [1,0,0,0,0,0|1,0,1]=3 11 B20R0.31940 CCCCCCCCCCCCCCCCNCC(C)O MCULE-7139978545 [1,0,0,0,0,0|1,0,2]=4 12 B20R0.31940 CCCCCCCCCCCCNCCCCCC(=O)O MCULE-2808072086 [1,0,0,0,0,0|2,0,1]=4 13 B20R0.31940 CCCCCCCNCCCCCCCCCCC(=O)O MCULE-1452338178 [1,0,0,0,0,0|2,0,1]=4 14 B20R0.31940 O=C(O)CCCCCCCCCCCCCCCCCBr MCULE-1900787768 [1,0,0,0,0,0|2,0,1]=4 15 B20R0.31940 O=C(O)CCCCCCCCCCCCCCCCCO MCULE-7843488730 [1,0,0,0,0,0|2,0,1]=4 16 B20R0.31940 O=C(O)CCCCCCCCCCCCCCCCCS MCULE-8278921645 [1,0,0,0,0,0|2,0,1]=4 17 B20R0.32083 CCCCCCC=CCCCCCCCC(=O)NCCO MCULE-2264957123 [1,0,0,0,0,0|0,0,3]=4 18 B20R0.32083 CCCCCCCCCCCCCCCC(=O)NCCO MCULE-1978521574 [1,0,0,0,0,0|0,0,1]=2 19 B20R0.32083 CCCCCCCCCCCCCCCC(=O)OCCCl MCULE-6535225374 [1,0,0,0,0,0|2,0,1]=4 20 B20R0.32083 CCCCCCCCCCCCCCCC(=O)OCCO MCULE-7056405953 [1,0,0,0,0,0|1,0,1]=3 21 B20R0.32083 CCCCCCCCCCCCCCCC(=O)SCCO MCULE-3908690662 [1,0,0,0,0,0|1,0,1]=3 22 B22R0.9493 CCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O MCULE-6345776631 [0,1,0,0,0,0|0,0,0]=1 23 B22R0.9493 CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O MCULE-2702063390 [0,1,0,0,0,0|0,0,0]=1 24 B22R0.9493 CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O MCULE-7044360073 [0,1,0,0,0,0|0,0,0]=1 25 B22R0.9493 CCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O MCULE-3708049889 [0,1,0,0,0,0|1,0,0]=2 26 B22R0.9493 CCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O MCULE-5134797870 [0,1,0,0,0,0|1,0,0]=2 27 B22R0.10669 CCCCCCCCCCCCCCCC(=O)N(C)CC(=O)O MCULE-8522653565 [0,1,0,0,0,0|0,0,0]=1 28 B22R0.10669 CCCCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-] MCULE-1703700063 [0,1,0,0,0,0|0,0,1]=2 29 B22R0.27176 CCCCCCCCCCCCCC(O)CC(=O)NCC(=O)O MCULE-7856690870 [0,1,0,0,0,0|0,0,0]=1 30 B22R0.27190 CCCCCCCCCCCCCCCC(=O)OCC(O)CO MCULE-4565103009 [0,1,0,0,0,0|1,0,2]=4 31 B22R0.27190 CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO MCULE-1447531931 [0,1,0,0,0,0|1,0,2]=4 32 B22R0.27190 CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO MCULE-9198473050 [0,1,0,0,0,0|1,0,2]=4 33 B22R0.27190 CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO MCULE-5780776753 [0,1,0,0,0,0|1,0,2]=4 34 B22R0.27190 CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO MCULE-8409854551 [0,1,0,0,0,0|1,0,2]=4 35 B20R0.2931 CCCCCCCCCCCCCCCC(=O)CC(=O)O MCULE-8568594657 [0,0,0,0,1,0|0,0,0]=1 36 B20R0.2931 CCCCCCCCCCCCCCCC(=O)NC(C)C MCULE-2673572287 [0,0,0,0,1,0|2,0,1]=4 37 B20R0.2931 CCCCCCCCCCCCCCCC(C)CC(=O)O MCULE-5539838856 [0,0,0,0,1,0|1,0,1]=3 38 B20R0.2931 CCCCCCCCCCCCCCCC(O)CC(=O)O MCULE-4092969179 [0,0,0,0,1,0|0,0,2]=3 39 B20R0.2931 CCCCCCCCCCCCCCOC(=O)CC(=O)C MCULE-1362409325 [0,0,0,0,1,0|2,0,0]=3 40 B22R0.2865 CCCCCCCCCCCCCCCC(=O)NCCC(=O)O MCULE-1328237079 [0,0,0,0,0,1|0,0,0]=1 41 B19R0.149 CCCCCCCCCCCCCCCC=CC(=O)O MCULE-1870065641 [2,0,0,0,0,0|0,0,1]=3 42 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)C MCULE-4728028088 [2,0,0,0,0,0|1,0,1]=4 43 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)Cl MCULE-2308152010 [2,0,0,0,0,0|1,0,1]=4 44 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)F MCULE-2181448420 [2,0,0,0,0,0|1,0,1]=4 45 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)N MCULE-4542342972 [2,0,0,0,0,0|1,0,1]=4 46 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O MCULE-5127577640 [2,0,0,0,0,0|0,0,1]=3 47 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] MCULE-2987899692 [2,0,0,0,0,0|0,0,2]=4 48 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] MCULE-3875570730 [2,0,0,0,0,0|0,0,2]=4 49 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] MCULE-6249269089 [2,0,0,0,0,0|0,0,2]=4 50 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] MCULE-6599303223 [2,0,0,0,0,0|0,0,2]=4 51 B19R0.149 CCCCCCCCCCCCCCCCNC(=O)C MCULE-6531755891 [2,0,0,0,0,0|1,0,1]=4 52 B19R0.149 CCCCCCCCCCCCCCCCNC(=O)N MCULE-8393504195 [2,0,0,0,0,0|1,0,1]=4 53 B19R0.149 CCCCCCCCCCCCSCCCCC(=O)O MCULE-8180884322 [2,0,0,0,0,0|1,0,1]=4 54 B19R0.149 CCCCCCCCSCCCCCCCCC(=O)O MCULE-1789714511 [2,0,0,0,0,0|1,0,1]=4 55 B19R0.149 O=C(O)CCCCCCCCCCCCCCCCBr MCULE-8185924357 [2,0,0,0,0,0|1,0,1]=4 56 B19R0.149 O=C(O)CCCCCCCCCCCCCCCCO MCULE-6787345030 [2,0,0,0,0,0|1,0,1]=4 57 B19R0.157 CCCCCCCCCCCCCC(=O)NCC(=O)O MCULE-5777528150 [2,0,0,0,0,0|0,0,0]=2 58 B19R0.157 CCCCCCCCCCCCCC(=O)NCC(=O)[O-] MCULE-9182035687 [2,0,0,0,0,0|0,0,1]=3 59 B19R0.26303 CCCCCCCCCCCCCCC(=O)NCCO MCULE-8182564625 [2,0,0,0,0,0|0,0,1]=3 60 B19R0.36 CCCCCCCCCCCCCCCCNCCO MCULE-2098020562 [2,0,0,0,0,0|0,0,2]=4 61 B19R0.36 CCCCCCCCCCCCCCCCNCCO MCULE-9219383518 [2,0,0,0,0,0|0,0,2]=4 62 B19R0.182 C=COC(=O)CCCCCCCCCCCCCCC MCULE-2966237485 [2,0,0,0,0,0|1,0,1]=4 63 B19R0.182 CCCCCCCCCCCCCCCC(=O)OCC MCULE-8045613210 [2,0,0,0,0,0|1,0,1]=4 64 B19R0.182 CCCCCCCCCCCCCCCC(=O)OCCl MCULE-1596942672 [2,0,0,0,0,0|2,0,0]=4 65 B21R0.81 CCCCCCCCCCCCCCC=CCCCC(=O)O MCULE-6785318094 [1,1,0,0,0,0|1,0,1]=4 66 B21R0.81 CCCCCCCCCCCCCCCCCCCC(=O)O MCULE-2888473872 [1,1,0,0,0,0|1,0,1]=4 67 B21R0.81 CCCCCCCCCCCCCCCCNCCC(=O)N MCULE-7083473692 [1,1,0,0,0,0|1,0,1]=4 68 B21R0.81 O=C(O)CCCCCCCCCCCCCCCCCCBr MCULE-3663484390 [1,1,0,0,0,0|1,0,1]=4 69 B21R0.81 O=C(O)CCCCCCCCCCCCCCCCCCO MCULE-7315062903 [1,1,0,0,0,0|1,0,1]=4 70 B21R0.9014 CC(C)CCCCCCCCCCCCCCCCC(=O)O MCULE-6203958880 [1,1,0,0,0,0|1,0,1]=4 71 B21R0.36766 CCCCCCCCCCCCCCCCCCC(=O)OC MCULE-3350746374 [1,1,0,0,0,0|1,0,1]=4 72 B21R0.9301 CCCCCCCCCCCCCCCCC(=O)NCCO MCULE-9792925645 [1,1,0,0,0,0|0,0,1]=3 73 B21R0.36393 CCCCCCCCCCCCCCCC(=O)N[C@H](C)CO MCULE-2437750168 [1,1,0,0,0,0|0,0,1]=3 74 B23R0.27182 CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O MCULE-9860207979 [0,1,0,0,0,1|1,0,0]=3 75 B23R0.36744 CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(=O)O MCULE-2939486909 [0,1,0,0,0,1|1,0,0]=3 76 B23R0.36750 CCCCCCCCCCCCCCN(C)C(=O)COCC(=O)O MCULE-2605428780 [0,1,0,0,0,1|2,0,0]=4 77 B23R0.9276 CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)O MCULE-3897416372 [0,2,0,0,0,0|0,0,2]=4 78 B23R0.9276 CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O MCULE-3641715772 [0,2,0,0,0,0|0,0,0]=2 79 B23R0.9276 CCCCCCCCC=CCCCCCCCC(=O)NCC(=O)O MCULE-7858903054 [0,2,0,0,0,0|0,0,0]=2 80 B23R0.9276 CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O MCULE-1050379360 [0,2,0,0,0,0|0,0,0]=2 81 B23R0.9276 CCCCCCCCCCCCCCCCNC(=O)/C=C/C(=O)O MCULE-8085050785 [0,2,0,0,0,0|1,0,1]=4 82 B23R0.9276 CCCCCCCCCCCCCCCCNC(=O)C=CC(=O)O MCULE-2829903758 [0,2,0,0,0,0|1,0,1]=4 83 B23R0.9276 CCCCCCCCCCCCCCCCNC(=O)CCC(=O)O MCULE-1935040743 [0,2,0,0,0,0|1,0,0]=3 84 B21R1.17805 CCCCCCCCC1CC1CCCCCCCC(=O)O MCULE-6976268565 [1,0,0,1,0,0|1,0,1]=4 85 B21R1.17805 CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCC(=O)O MCULE-8871810161 [1,0,0,1,0,0|1,0,1]=4 86 B21R1.17805 CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)O MCULE-6683247888 [1,0,0,1,0,0|1,0,1]=4 87 B21R1.988145 CCCCCCC1CC1CCCCCCCCCC(=O)O MCULE-9526160011 [1,0,0,1,0,0|1,0,1]=4 88 B21R1.106916 CCCCCCCCCCCCCCC1CC(=O)OC1=O MCULE-6145842667 [0,0,0,1,1,0|2,0,0]=4 89 B19R0.35 CCCCCCCCCCCCCCC(O)CC(=O)O MCULE-6684061995 [1,0,0,0,1,0|0,0,2]=4