0 B17R0.3110 CCCCCCCCCCCC(=O)CCCCC MCULE-9985880273 [0,0,0,0,0,0|1,0,0]=1 1 B17R0.3110 CCCCCCCCCCCC(=O)OCCCC MCULE-4462350535 [0,0,0,0,0,0|0,0,0]=0 2 B16R0.68 C#CCCCCCCCCC(=O)NCCCC MCULE-8918849625 [1,0,0,0,0,0|1,0,2]=4 3 B16R0.68 C=CCCCCCCCCC(=O)OCCCC MCULE-9927769469 [1,0,0,0,0,0|0,0,2]=3 4 B16R0.68 CCCCCCCCCCC(=O)CCCCC MCULE-2586042013 [1,0,0,0,0,0|1,0,0]=2 5 B16R0.68 CCCCCCCCSCC(=O)NCCCC MCULE-8746851490 [1,0,0,0,0,0|2,0,0]=3 6 B16R0.303 CCCC/C=C/CCCCCCCCCCO MCULE-5377938706 [1,0,0,0,0,0|2,0,0]=3 7 B16R0.303 CCCC/C=C\CCCCCCCCCC=O MCULE-7543337765 [1,0,0,0,0,0|2,0,1]=4 8 B16R0.303 CCCC/C=C\CCCCCCCCCCO MCULE-6615475789 [1,0,0,0,0,0|2,0,0]=3 9 B16R0.303 CCCCC#CCCCCCCCCCCO MCULE-7633083833 [1,0,0,0,0,0|2,0,1]=4 10 B16R0.303 CCCCC=CCCCCCCCCCC=O MCULE-5668746450 [1,0,0,0,0,0|2,0,1]=4 11 B16R0.303 CCCCC=CCCCCCCCCCCO MCULE-9055680228 [1,0,0,0,0,0|2,0,0]=3 12 B16R0.303 CCCCCCCCCCCCCCCCBr MCULE-7970004064 [1,0,0,0,0,0|2,0,1]=4 13 B16R0.303 CCCCCCCCCCCCCCCCC MCULE-3718944215 [1,0,0,0,0,0|1,0,1]=3 14 B16R0.303 CCCCCCCCCCCCCCCCCl MCULE-6806630762 [1,0,0,0,0,0|2,0,1]=4 15 B16R0.303 CCCCCCCCCCCCCCCCI MCULE-7905733232 [1,0,0,0,0,0|2,0,1]=4 16 B16R0.303 CCCCCCCCCCCCCCCCN MCULE-2718073245 [1,0,0,0,0,0|2,0,1]=4 17 B16R0.303 CCCCCCCCCCCCCCCCO MCULE-9457426256 [1,0,0,0,0,0|2,0,1]=4 18 B16R0.303 CCCCCCCCCCCCCCCCS MCULE-4288584728 [1,0,0,0,0,0|2,0,1]=4 19 B16R0.303 CCCCCCCCCCCCNCCCN MCULE-3001697150 [1,0,0,0,0,0|2,0,1]=4 20 B16R0.303 CCCCCCCCCCCCOCCC#N MCULE-9018423352 [1,0,0,0,0,0|1,0,2]=4 21 B16R0.303 CCCCCCCCCCCCOCCCN MCULE-9349081748 [1,0,0,0,0,0|1,0,1]=3 22 B16R0.303 CCCCCCCCCCCCSCCCO MCULE-5140051072 [1,0,0,0,0,0|1,1,1]=4 23 B16R0.303 CCCCCCCCCCCC[NH2+]CCCC MCULE-3589394033 [1,0,0,0,0,0|1,0,1]=3 24 B16R0.303 CCCCCCCCCCCC[NH2+]CCCC MCULE-8680690151 [1,0,0,0,0,0|1,0,1]=3 25 B16R0.303 CCCCCCCCCCCC[NH2+]CCCCl MCULE-2363035840 [1,0,0,0,0,0|2,0,1]=4 26 B16R0.303 CCCCCCCCCCCC[NH2+]CCCCl MCULE-9418570773 [1,0,0,0,0,0|2,0,1]=4 27 B16R0.303 CCCCCCCCNCCCCCCCC MCULE-4493002162 [1,0,0,0,0,0|2,0,1]=4 28 B16R0.303 CCCCCCCCOCCCCCCCC MCULE-1626708169 [1,0,0,0,0,0|2,0,1]=4 29 B16R0.303 CCCCCCCCSCCCCCCCC MCULE-5901093421 [1,0,0,0,0,0|2,0,1]=4 30 B16R0.303 [NH3+]CCCOCCCCCCCCCCCC MCULE-9082677353 [1,0,0,0,0,0|1,0,1]=3 31 B16R0.661 CCCCCCCCCCCC(=O)NCCO MCULE-3793069187 [1,0,0,0,0,0|2,0,0]=3 32 B16R0.661 CCCCCCCCCCCC(=O)OCCC MCULE-9916183085 [1,0,0,0,0,0|0,0,0]=1 33 B16R0.661 CCCCCCCCCCCC(=O)OCCCl MCULE-2443572008 [1,0,0,0,0,0|1,0,0]=2 34 B16R0.661 CCCCCCCCCCCC(O)CCCC MCULE-2652447421 [1,0,0,0,0,0|0,0,2]=3 35 B16R0.661 CCCCCCCCCCC[NH+](C)CCCO MCULE-7858117314 [1,0,0,0,0,0|3,0,0]=4 36 B16R0.661 CCCCCCCCCCC[NH+](C)CCCO MCULE-9070141209 [1,0,0,0,0,0|3,0,0]=4 37 B18R0.45 CCCCCCCCCCCC(=O)CC(=O)OCC MCULE-9982852556 [0,1,0,0,0,0|2,0,1]=4 38 B18R0.233 CCCCCCCCCCCC(=O)CCCC(=O)O MCULE-2196708286 [0,1,0,0,0,0|2,0,1]=4 39 B18R0.233 CCCCCCCCCCCC(=O)NCCC(=O)O MCULE-6527680066 [0,1,0,0,0,0|2,0,1]=4 40 B18R0.233 CCCCCCCCCCCC(=O)NCCC(=O)[O-] MCULE-3747645937 [0,1,0,0,0,0|2,0,1]=4 41 B18R0.233 CCCCCCCCCCCC(=O)OCCC(C)C MCULE-5663210635 [0,1,0,0,0,0|0,0,0]=1 42 B18R0.233 CCCCCCCCCCCC(=O)OCCN(C)C MCULE-2435707940 [0,1,0,0,0,0|1,0,0]=2 43 B18R0.3010 CCCCOC(=O)CCSCCC(=O)OCCCC MCULE-7626642467 [0,1,0,0,0,0|2,0,1]=4 44 B18R0.3137 CCCCCC(=O)CCCCCCCCCC(=O)O MCULE-9840407759 [0,1,0,0,0,0|2,0,1]=4 45 B18R0.7792 CCCCCCCCCCCC(=O)OCCCCC MCULE-7976693067 [0,1,0,0,0,0|0,0,0]=1 46 B18R0.7795 CCCCCCCCCCCC(=O)OCC(O)CO MCULE-9747489063 [0,1,0,0,0,0|1,0,0]=2 47 B18R0.7796 CCCCN(C)C(=O)CCCCCCCCCCBr MCULE-5543573014 [0,1,0,0,0,0|2,0,0]=3 48 B18R0.19788 CCCCCCCCCCCCC(=O)NCCC#N MCULE-6587019865 [0,1,0,0,0,0|2,0,1]=4 49 B18R0.19788 CCCCCCCCCCSCC(=O)NCCCC MCULE-4379638923 [0,1,0,0,0,0|1,0,0]=2 50 B18R0.20936 CCCCCCCNC(=O)CCC(=O)NCCCC MCULE-6646202227 [0,1,0,0,0,0|2,0,1]=4 51 B18R1.956 N#CCCN1CCCCCCCCCCCC1=O MCULE-3227636250 [0,0,0,1,0,0|2,0,1]=4 52 B18R1.1108 CCCCCCCCCCC[C@@H]1CCC[C@H](N1)C MCULE-9700304359 [0,0,0,1,0,0|2,0,1]=4 53 B18R1.13144 CCCCCCCCCCC[NH+]1CCCCCC1 MCULE-1305555028 [0,0,0,1,0,0|3,0,0]=4 54 B18R1.13144 CCCCCCCCCCC[NH+]1CCCCCC1 MCULE-5944104252 [0,0,0,1,0,0|3,0,0]=4 55 B18R1.13791 O=C1CCCCC=CCCCCCCCCCO1 MCULE-9481617554 [0,0,0,1,0,0|0,0,2]=3 56 B18R1.13791 O=C1CCCCCCCC=CCCCCCCO1 MCULE-4229154614 [0,0,0,1,0,0|0,0,2]=3 57 B18R1.13791 O=C1CCCCCCCCCCCCCCCO1 MCULE-4312908702 [0,0,0,1,0,0|0,0,0]=1 58 B18R1.13791 O=C1CCCCCCCCCCOCCCCO1 MCULE-7856753337 [0,0,0,1,0,0|1,0,0]=2 59 B18R1.13791 O=C1CCCCCCCCCOCCCCCO1 MCULE-8174650004 [0,0,0,1,0,0|1,0,0]=2 60 B15R0.70 CCCCCCCCCCCCCCCBr MCULE-8425641825 [2,0,0,0,0,0|1,0,1]=4 61 B15R0.70 CCCCCCCCCCCCCCCC MCULE-6113174809 [2,0,0,0,0,0|0,0,1]=3 62 B15R0.70 CCCCCCCCCCCCCCCI MCULE-3840639439 [2,0,0,0,0,0|1,0,1]=4 63 B15R0.70 CCCCCCCCCCCCCCCN MCULE-1378870281 [2,0,0,0,0,0|1,0,1]=4 64 B15R0.70 CCCCCCCCCCCCCCCO MCULE-4053675052 [2,0,0,0,0,0|1,0,1]=4 65 B15R0.70 CCCCCCCCCCCCCCCS MCULE-7681133186 [2,0,0,0,0,0|1,0,1]=4 66 B15R0.70 CCCCCCCCCCCCCNCC MCULE-7261878767 [2,0,0,0,0,0|1,0,1]=4 67 B15R0.70 CCCCCCCCCCCCNCCC MCULE-2378403543 [2,0,0,0,0,0|1,0,1]=4 68 B15R0.70 CCCCCCCCCCCCOCCCl MCULE-9177808600 [2,0,0,0,0,0|1,0,1]=4 69 B15R0.70 CCCCCCCCCCCCOCCO MCULE-5043607718 [2,0,0,0,0,0|1,0,1]=4 70 B15R0.70 CCCCCCCCCCCNCCCC MCULE-4441534633 [2,0,0,0,0,0|1,0,0]=3 71 B15R0.70 CCCCCCCCCCCNCCCO MCULE-1917257904 [2,0,0,0,0,0|2,0,0]=4 72 B15R0.70 CCCCCCCCNCCCCCCC MCULE-1117954596 [2,0,0,0,0,0|1,0,1]=4 73 B15R0.70 CCCCCCCCNCCOCCOC MCULE-3006858038 [2,0,0,0,0,0|2,0,0]=4 74 B15R0.70 CCCCNCCCCCCNCCCC MCULE-4422511476 [2,0,0,0,0,0|2,0,0]=4 75 B15R0.70 [NH2+](CCC)CCCCCCCCCCCC MCULE-4353484799 [2,0,0,0,0,0|1,0,1]=4 76 B15R0.70 [NH2+](CCCC)CCCCCCCCCCC MCULE-8141295559 [2,0,0,0,0,0|1,0,0]=3 77 B15R0.322 CCCCCCCCCC(=O)OCCCC MCULE-6539746773 [2,0,0,0,0,0|0,0,0]=2 78 B15R0.2002 CCCCCCCCCCC(C)CCCC MCULE-1362110076 [2,0,0,0,0,0|1,0,1]=4 79 B15R0.2002 CCCCCCCCCNC(=O)CCCCl MCULE-6850862251 [2,0,0,0,0,0|2,0,0]=4 80 B15R0.366 C=CCCCCCCCCCC(=O)OCC MCULE-7999165590 [2,0,0,0,0,0|0,0,2]=4 81 B15R0.366 C=COC(=O)CCCCCCCCCCC MCULE-4112696875 [2,0,0,0,0,0|0,0,2]=4 82 B15R0.366 CCCCCCCCC/C=C/C(=O)OCC MCULE-9164260564 [2,0,0,0,0,0|0,0,2]=4 83 B15R0.366 CCCCCCCCCC=CC(=O)OCC MCULE-3827280556 [2,0,0,0,0,0|0,0,2]=4 84 B15R0.366 CCCCCCCCCCCC(=O)NCC MCULE-4785540132 [2,0,0,0,0,0|1,0,0]=3 85 B15R0.366 CCCCCCCCCCCC(=O)OCC MCULE-6150658986 [2,0,0,0,0,0|0,0,0]=2 86 B15R0.366 CCCCCCCCCCCC(=O)OCCl MCULE-7622384571 [2,0,0,0,0,0|1,0,0]=3 87 B15R0.366 CCCCCCCCNCCC(=O)OCC MCULE-7089762363 [2,0,0,0,0,0|1,0,0]=3 88 B15R0.366 CCCCCCCCSCCC(=O)OCC MCULE-2446708021 [2,0,0,0,0,0|1,0,0]=3 89 B15R0.366 CCOC(=O)CCCCCCCCCCBr MCULE-2219675372 [2,0,0,0,0,0|1,0,0]=3 90 B17R0.3196 CCCCOC(=O)CCCCC(=O)OCCCC MCULE-3976335995 [1,1,0,0,0,0|1,0,1]=4 91 B17R0.12412 CCCCCCCCCCC(=O)CCCCCC MCULE-4186355761 [1,1,0,0,0,0|1,0,0]=3 92 B17R0.12412 CCCCCCCCCOC(=O)CCCCCBr MCULE-5838423165 [1,1,0,0,0,0|2,0,0]=4 93 B17R0.12415 CCCCCCCCCCC(=O)OCC(O)CO MCULE-3422039123 [1,1,0,0,0,0|1,0,0]=3 94 B17R0.12415 CCCCCCCCCCC(=O)OCC(O)CO MCULE-9019046315 [1,1,0,0,0,0|1,0,0]=3 95 B17R0.43 CCCCCCCCCCCCCCCC(C)O MCULE-4314680622 [1,1,0,0,0,0|1,0,1]=4 96 B17R0.104 CCCCCCCCC(N)CCCCCCCC MCULE-1836259251 [1,1,0,0,0,0|1,0,1]=4 97 B17R0.104 CCCCCCCCC(O)CCCCCCCC MCULE-8047901126 [1,1,0,0,0,0|1,0,1]=4 98 B17R0.117 CCCCCCCCCCCCCCCCCBr MCULE-6281216518 [1,1,0,0,0,0|1,0,1]=4 99 B17R0.117 CCCCCCCCCCCCCCCCCC MCULE-2392852814 [1,1,0,0,0,0|1,0,1]=4 100 B17R0.117 CCCCCCCCCCCCCCCCCN MCULE-2249148626 [1,1,0,0,0,0|1,0,1]=4 101 B17R0.117 CCCCCCCCCCCCCCCCCO MCULE-5595057947 [1,1,0,0,0,0|1,0,1]=4 102 B17R0.117 CCCCCCCCCCCCCCCCNC MCULE-1285251874 [1,1,0,0,0,0|1,0,1]=4 103 B17R0.117 CCCCCCCCCCCCCOCCCO MCULE-3687360805 [1,1,0,0,0,0|1,0,1]=4 104 B17R0.117 CCCCCCCCCCCCCOCCCO MCULE-8888652835 [1,1,0,0,0,0|1,0,1]=4 105 B17R0.117 CCCCCSCCCCCCSCCCCC MCULE-2112540306 [1,1,0,0,0,0|2,0,0]=4 106 B17R0.195 CCCCCCCCCCCCOCC(O)CO MCULE-5273465880 [1,1,0,0,0,0|1,0,1]=4 107 B17R0.196 CCCCCCCCCCCCS(=O)CCCC MCULE-8574032886 [1,1,0,0,0,0|0,1,1]=4 108 B17R0.192 CCCCCCCCCCCC(=O)CC[NH+](C)C MCULE-4112641680 [1,1,0,0,0,0|1,0,0]=3 109 B17R0.192 CCCCCCCCCCCC(=O)CC[NH+](C)C MCULE-5582148883 [1,1,0,0,0,0|1,0,0]=3 110 B17R0.192 CCCCCCCCCCCC(=O)OCC(C)C MCULE-3036473776 [1,1,0,0,0,0|0,0,0]=2 111 B17R0.13601 CCCCCCCCCCCC(=O)CC(=O)OC MCULE-5072075224 [1,1,0,0,0,0|1,0,1]=4 112 B17R0.13602 CCCCCCCCCCCC(=O)N(C)CCO MCULE-7412043904 [1,1,0,0,0,0|2,0,0]=4 113 B19R0.9211 CCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-] MCULE-3731113580 [0,2,0,0,0,0|2,0,0]=4 114 B19R0.9211 CCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-] MCULE-8995475890 [0,2,0,0,0,0|2,0,0]=4 115 B19R0.9211 CCCCCCCCCCCC(=O)OCC[N+](C)(C)C MCULE-1344394250 [0,2,0,0,0,0|1,0,0]=3 116 B19R0.9211 CCCCCCCCCCCC(=O)OCC[N+](C)(C)C MCULE-7276307826 [0,2,0,0,0,0|1,0,0]=3 117 B19R0.25649 [C@@H](N)(COC(=O)CCCCCCCCCCC)C(=O)O MCULE-1352537287 [0,2,0,0,0,0|1,0,1]=4 118 B19R0.9205 CCCCCCCCCCCC(=O)NCCCN(C)C MCULE-8030685257 [0,2,0,0,0,0|1,0,0]=3 119 B19R0.9205 CCCCCCCCCCCC(=O)NN=CCC(C)C MCULE-1105377883 [0,2,0,0,0,0|1,0,1]=4 120 B19R0.9213 CCCCC=NNC(=O)CCCCCCCCCCC MCULE-1400252961 [0,2,0,0,0,0|1,0,0]=3 121 B19R0.9213 CCCCCCCCCCCC(=O)OCCCCCC MCULE-5723562399 [0,2,0,0,0,0|0,0,0]=2 122 B19R0.9213 CCCCCCCCCCCC(=O)OCCOCCCl MCULE-4544419612 [0,2,0,0,0,0|0,0,0]=2 123 B19R0.9213 CCCCCCCCCCCC(=O)OCCOCCO MCULE-5171515014 [0,2,0,0,0,0|0,0,0]=2 124 B19R0.18065 CCCCCCCCCCCOC(=O)CCCCCBr MCULE-4706279450 [0,2,0,0,0,0|1,0,0]=3 125 B19R0.18065 CCCCCCCCCCCSC(=O)CCCCCBr MCULE-4954897593 [0,2,0,0,0,0|1,0,0]=3 126 B19R0.18068 CCCCCCCCCCCCC(=O)OCC(O)CO MCULE-1712593809 [0,2,0,0,0,0|1,0,0]=3 127 B19R0.9203 CCCCCCCCCCOC(=O)C(CC)CCCC MCULE-5323153065 [0,2,0,0,0,0|2,0,0]=4 128 B19R0.25648 CCCCCCCCCCCCCC(=O)OCCCC MCULE-1915432159 [0,2,0,0,0,0|0,0,0]=2 129 B19R0.25648 CCCCCCCCCCCCNC(=S)NCCCC MCULE-7628097025 [0,2,0,0,0,0|1,1,0]=4 130 B17R1.3409 CCCCOC(=O)CCCCCCCC1CO1 MCULE-2955436845 [1,0,0,1,0,0|1,0,0]=3 131 B17R1.11298 O=C1CCCCCCCCCCCCCCO1 MCULE-2237516421 [1,0,0,1,0,0|0,0,0]=2 132 B17R1.1242 CCCCCCCCCCCC1CCCCC1 MCULE-3267313728 [1,0,0,1,0,0|1,0,1]=4 133 B17R1.1242 CCCCCCCCCCCN1CCCCC1 MCULE-1676521609 [1,0,0,1,0,0|2,0,0]=4 134 B17R1.1242 [NH+]1(CCCCC1)CCCCCCCCCCC MCULE-1467947982 [1,0,0,1,0,0|2,0,0]=4 135 B17R1.1425 CCCCCCCCCCCCN1CCCC1 MCULE-2057976146 [1,0,0,1,0,0|1,0,1]=4 136 B17R1.1425 [NH+]1(CCCC1)CCCCCCCCCCCC MCULE-1535657052 [1,0,0,1,0,0|1,0,1]=4 137 B17R1.29093 CCCCCCCCCCCCOCC1CO1 MCULE-5256966261 [1,0,0,1,0,0|1,0,1]=4 138 B19R1.55075 CCCCCCCCCCNC(=O)C1CCCN1C MCULE-7667064590 [0,1,0,1,0,0|2,0,0]=4 139 B19R1.248146 O=C1CCCCCCCC(=O)OCCCCCCO1 MCULE-1334027164 [0,1,0,1,0,0|1,0,1]=4 140 B19R1.248146 O=C1CCCCCCCCC(=O)OCCCCCO1 MCULE-2321045871 [0,1,0,1,0,0|1,0,1]=4 141 B19R1.20739 O=C1CCCCCCCCCCCCCCCCO1 MCULE-3888851261 [0,1,0,1,0,0|0,0,0]=2 142 B19R1.195866 O=C1CCCCCCCCCCCC(=O)OCCO1 MCULE-6908825525 [0,1,0,1,0,0|1,0,1]=4