0 B16R0.302 CCCCCCCCCCCC(=O)NC(=O)N MCULE-6859082771 [0,0,0,0,0,0|2,0,2]=4 1 B16R0.302 CCCCCCCCCCCC(C)CC(=O)O MCULE-2991345155 [0,0,0,0,0,0|1,0,0]=1 2 B16R0.302 CCCCCCCCCCCC(O)CC(=O)O MCULE-4756542974 [0,0,0,0,0,0|0,0,0]=0 3 B16R0.302 CCCCCCCCCCC[C@@H](O)CC(=O)O MCULE-1246941080 [0,0,0,0,0,0|0,0,0]=0 4 B16R0.302 CCCCCCCCCCOC(=O)CC(=O)C MCULE-4216674513 [0,0,0,0,0,0|2,0,2]=4 5 B15R0.69 C=C(C)CC(C)CCCCCCCCCC MCULE-9735141948 [1,0,0,0,0,0|3,0,0]=4 6 B15R0.69 CCCCCCCCCCC(C)CC(=O)O MCULE-3804531187 [1,0,0,0,0,0|1,0,0]=2 7 B15R0.69 CCCCCCCCCCC(O)CC(=O)O MCULE-6799084773 [1,0,0,0,0,0|0,0,0]=1 8 B15R0.164 C#CCCCCCCCCCCCC(=O)O MCULE-5832522123 [1,0,0,0,0,0|0,0,2]=3 9 B15R0.164 C=C(C)CCCCCCCCCCCCC MCULE-7613302437 [1,0,0,0,0,0|2,0,0]=3 10 B15R0.164 CC(=O)SCCCCCCCCCCCBr MCULE-7548194965 [1,0,0,0,0,0|3,0,0]=4 11 B15R0.164 CCCC/C=C/CCCCCCCC(=O)O MCULE-6705749045 [1,0,0,0,0,0|0,0,2]=3 12 B15R0.164 CCCC/C=C\CCCCCCCC(=O)O MCULE-5504515924 [1,0,0,0,0,0|0,0,2]=3 13 B15R0.164 CCCCC=CCCCCCCCC(=O)O MCULE-5940555705 [1,0,0,0,0,0|0,0,2]=3 14 B15R0.164 CCCCCCCCC#CCCCC(=O)O MCULE-7080925639 [1,0,0,0,0,0|0,0,2]=3 15 B15R0.164 CCCCCCCCCCCCCC(=O)C MCULE-8350749092 [1,0,0,0,0,0|1,0,0]=2 16 B15R0.164 CCCCCCCCCCCCCC(=O)Cl MCULE-2497488642 [1,0,0,0,0,0|1,0,0]=2 17 B15R0.164 CCCCCCCCCCCCCC(=O)N MCULE-5753717982 [1,0,0,0,0,0|1,0,0]=2 18 B15R0.164 CCCCCCCCCCCCCC(=O)O MCULE-9671122893 [1,0,0,0,0,0|0,0,0]=1 19 B15R0.164 CCCCCCCCCCCCCC(=O)[O-] MCULE-6783279487 [1,0,0,0,0,0|0,0,1]=2 20 B15R0.164 CCCCCCCCCCCCCC(=O)[O-] MCULE-7103790332 [1,0,0,0,0,0|0,0,1]=2 21 B15R0.164 CCCCCCCCCCCCCC(C)C MCULE-2845003178 [1,0,0,0,0,0|2,0,1]=4 22 B15R0.164 CCCCCCCCCCCCNC(=N)N MCULE-3926449131 [1,0,0,0,0,0|3,0,0]=4 23 B15R0.164 CCCCCCCCCCCCNC(=N)N MCULE-7807646855 [1,0,0,0,0,0|3,0,0]=4 24 B15R0.164 CCCCCCCCCCCCNC(=N)N MCULE-9225437546 [1,0,0,0,0,0|3,0,0]=4 25 B15R0.164 CCCCCCCCCCCCNC(=O)C MCULE-9415436236 [1,0,0,0,0,0|2,0,0]=3 26 B15R0.164 CCCCCCCCCCCCNC(=O)N MCULE-2832774647 [1,0,0,0,0,0|2,0,0]=3 27 B15R0.164 CCCCCCCCCCCCOC(=O)C MCULE-2488215593 [1,0,0,0,0,0|2,0,0]=3 28 B15R0.164 CCCCCCCCCCCCOC(=O)Cl MCULE-1341492119 [1,0,0,0,0,0|2,0,0]=3 29 B15R0.164 CCCCCCCCCCCCOC(=S)[S-] MCULE-2395943543 [1,0,0,0,0,0|1,2,0]=4 30 B15R0.164 CCCCCCCCCCCCOC(=S)[S-] MCULE-5871678815 [1,0,0,0,0,0|1,2,0]=4 31 B15R0.164 CCCCCCCCCCCCSC(=N)N MCULE-1172582046 [1,0,0,0,0,0|3,0,0]=4 32 B15R0.164 CCCCCCCCCCCCSC(=N)N MCULE-6001885776 [1,0,0,0,0,0|3,0,0]=4 33 B15R0.164 CCCCCCCCCCCCSC(=N)N MCULE-8803922937 [1,0,0,0,0,0|3,0,0]=4 34 B15R0.164 CCCCCCCCCCCOCC(=O)O MCULE-2338877776 [1,0,0,0,0,0|1,0,0]=2 35 B15R0.164 CCCCCCCCCCCSCC(=O)O MCULE-3362261921 [1,0,0,0,0,0|1,0,0]=2 36 B15R0.164 CCCCCCCCCCNCCC(=O)O MCULE-4890771155 [1,0,0,0,0,0|1,0,0]=2 37 B15R0.164 CCCCCCCCCCNCCC(=O)O MCULE-9733002368 [1,0,0,0,0,0|1,0,0]=2 38 B15R0.164 CCCCCCCCCCOCCC(=O)O MCULE-9683464566 [1,0,0,0,0,0|1,0,0]=2 39 B15R0.164 CCCCCCCCCCSCCC(=O)O MCULE-4853340553 [1,0,0,0,0,0|1,0,0]=2 40 B15R0.164 CCCCCCCCSCCCCC(=O)O MCULE-1196712745 [1,0,0,0,0,0|1,0,0]=2 41 B15R0.164 CCCCCCCSCCCCCC(=O)O MCULE-9410938289 [1,0,0,0,0,0|1,0,0]=2 42 B15R0.164 CCCOCCCCCCCCCC(=O)O MCULE-6540084862 [1,0,0,0,0,0|1,0,0]=2 43 B15R0.164 CNCCCCCCCCCCCC(=O)O MCULE-3869239649 [1,0,0,0,0,0|1,0,0]=2 44 B15R0.164 N#N=NCCCCCCCCCCC(=O)O MCULE-2957741079 [1,0,0,0,0,0|3,0,0]=4 45 B15R0.164 O=C(O)CCCCCCCCCCCCBr MCULE-2321032418 [1,0,0,0,0,0|1,0,0]=2 46 B15R0.164 O=C(O)CCCCCCCCCCCCO MCULE-3086618486 [1,0,0,0,0,0|1,0,0]=2 47 B15R0.164 O=CNCCCCCCCCCCC(=O)O MCULE-3600316275 [1,0,0,0,0,0|2,0,1]=4 48 B15R0.164 O=N(=O)CCCCCCCCCCCCBr MCULE-4250276660 [1,0,0,0,0,0|2,0,1]=4 49 B15R0.164 O=N(=O)CCCCCCCCCCCCO MCULE-2840091029 [1,0,0,0,0,0|2,0,1]=4 50 B17R0.116 C=C(C)CC(C)CCCCCCCCCCCC MCULE-6821563173 [0,1,0,0,0,0|3,0,0]=4 51 B17R0.116 CCCCCCCCCCCOC(=O)CC(=O)C MCULE-7110064872 [0,1,0,0,0,0|1,0,2]=4 52 B17R0.13601 CCCCCCCCCCCC(=O)CC(=O)OC MCULE-5072075224 [0,1,0,0,0,0|0,0,2]=3 53 B17R0.13601 CCCCCCCCCCCC(O)CC(=O)OC MCULE-8000367288 [0,1,0,0,0,0|0,0,0]=1 54 B17R0.13601 CCCCCCCCCCC[C@@H](O)CC(=O)OC MCULE-1368847603 [0,1,0,0,0,0|0,0,0]=1 55 B17R0.13601 CCCCCCCCCCC[C@@H](O)CC(=O)OC MCULE-8476674429 [0,1,0,0,0,0|0,0,0]=1 56 B17R0.13601 CCCCCCCCCCC[C@H](O)CC(=O)OC MCULE-3225151626 [0,1,0,0,0,0|0,0,0]=1 57 B17R1.11267 CC1CCCCCCCCCCCCC(=O)C1 MCULE-6947527863 [0,0,0,1,0,0|2,0,0]=3 58 B17R1.11267 C[C@@H]1CCCCCCCCCCCCC(=O)C1 MCULE-5431997913 [0,0,0,1,0,0|2,0,0]=3 59 B15R0.84 CCCCCCCCCCCC(C)C(=O)O MCULE-5954675605 [0,0,0,0,1,0|1,0,0]=2 60 B17R0.192 C/C=C/CCCCCCCCC(O)CNC(=O)C MCULE-5999792226 [0,0,0,0,0,1|1,0,2]=4 61 B17R0.192 CCCCCCCCCCCC(=O)NCC(=O)O MCULE-6143868562 [0,0,0,0,0,1|0,0,2]=3 62 B17R0.192 CCCCCCCCCCCC(=O)NCC(=O)[O-] MCULE-5889398964 [0,0,0,0,0,1|0,0,3]=4 63 B17R0.192 CCCCCCCCCCNC(=O)CCC(=O)O MCULE-7840259089 [0,0,0,0,0,1|1,0,2]=4 64 B14R0.391 CCCCCC/C=C\CC(O)CC(=O)O MCULE-2404322318 [2,0,0,0,0,0|0,0,2]=4 65 B14R0.391 CCCCCCCCCC(C)CC(=O)O MCULE-2198601753 [2,0,0,0,0,0|1,0,0]=3 66 B14R0.391 CCCCCCCCCC(O)CC(=O)O MCULE-8054557225 [2,0,0,0,0,0|0,0,0]=2 67 B14R0.391 CCCCCCCCC[C@@H](O)CC(=O)O MCULE-9862158900 [2,0,0,0,0,0|0,0,0]=2 68 B14R0.393 C=CCC(C)CCCCCCCCCC MCULE-2252205948 [2,0,0,0,0,0|2,0,0]=4 69 B14R0.394 C#CCCCCCCCCCCC(=O)O MCULE-5450003719 [2,0,0,0,0,0|0,0,2]=4 70 B14R0.394 C=C(C)CCCCCCCCCCCC MCULE-1660064186 [2,0,0,0,0,0|2,0,0]=4 71 B14R0.394 C=CCCCCCCCCCCC(=O)O MCULE-9793800000 [2,0,0,0,0,0|0,0,2]=4 72 B14R0.394 CCCCC#CCCCCCCC(=O)O MCULE-8024164485 [2,0,0,0,0,0|0,0,2]=4 73 B14R0.394 CCCCCCCCCCC=CC(=O)O MCULE-4178586146 [2,0,0,0,0,0|0,0,2]=4 74 B14R0.394 CCCCCCCCCCCCB(O)O MCULE-9093678828 [2,0,0,0,0,0|1,0,1]=4 75 B14R0.394 CCCCCCCCCCCCC(=O)C MCULE-2872423248 [2,0,0,0,0,0|1,0,0]=3 76 B14R0.394 CCCCCCCCCCCCC(=O)O MCULE-1430959106 [2,0,0,0,0,0|0,0,0]=2 77 B14R0.394 CCCCCCCCCCCCC(C)O MCULE-1888626759 [2,0,0,0,0,0|1,0,1]=4 78 B14R0.394 CCCCCCCCCCCCN(=O)=O MCULE-5400909349 [2,0,0,0,0,0|1,0,1]=4 79 B14R0.394 CCCCCCCCCCCCS(=O)C MCULE-1846061546 [2,0,0,0,0,0|2,0,0]=4 80 B14R0.394 CCCCCCCCCCCOC(=O)C MCULE-9960804873 [2,0,0,0,0,0|2,0,0]=4 81 B14R0.394 CCCCCCCCCC[NH2+]CC(=O)O MCULE-1390429058 [2,0,0,0,0,0|1,0,0]=3 82 B14R0.394 CCCCCCCCCC[NH2+]CC(=O)O MCULE-7569072874 [2,0,0,0,0,0|1,0,0]=3 83 B14R0.394 N#CCCCCCCCCCCC(=O)O MCULE-7550910857 [2,0,0,0,0,0|1,0,1]=4 84 B14R0.394 NCCCCCCCCCCCC(=O)O MCULE-4152674665 [2,0,0,0,0,0|1,0,0]=3 85 B14R0.394 O=C(O)CCCCCCCCCCCBr MCULE-7401124485 [2,0,0,0,0,0|1,0,0]=3 86 B14R0.394 O=C(O)CCCCCCCCCCCO MCULE-6776936355 [2,0,0,0,0,0|1,0,0]=3 87 B14R0.394 O=C(O)CCCCCCCCCCCS MCULE-7711860322 [2,0,0,0,0,0|1,0,0]=3 88 B14R0.392 C#CCCCCCCCCCCCCC MCULE-5224279000 [2,0,0,0,0,0|1,0,1]=4 89 B14R0.392 C=CCCCCCCCCCCCCBr MCULE-4861537594 [2,0,0,0,0,0|2,0,0]=4 90 B14R0.392 C=CCCCCCCCCCCCCC MCULE-8648825393 [2,0,0,0,0,0|1,0,0]=3 91 B14R0.392 C=CCCCCCCCCCCCCO MCULE-4486162306 [2,0,0,0,0,0|2,0,0]=4 92 B14R0.392 C=COCCCCCCCCCCCC MCULE-1459857080 [2,0,0,0,0,0|2,0,0]=4 93 B14R0.392 CC/C=C/CCCCCCCCCC=O MCULE-2385351310 [2,0,0,0,0,0|0,0,2]=4 94 B14R0.392 CCC=CCCCCCCCCCC=O MCULE-2282950568 [2,0,0,0,0,0|0,0,2]=4 95 B14R0.392 CCCCCCC=CCCCCCC=O MCULE-7363296204 [2,0,0,0,0,0|0,0,2]=4 96 B14R0.392 CCCCCCCCCCCCCC#N MCULE-7152326235 [2,0,0,0,0,0|1,0,1]=4 97 B14R0.392 CCCCCCCCCCCCCC=O MCULE-7550121675 [2,0,0,0,0,0|0,0,0]=2 98 B14R0.392 CCCCCCCCCCCCCCBr MCULE-9737491714 [2,0,0,0,0,0|1,0,1]=4 99 B14R0.392 CCCCCCCCCCCCCCC MCULE-1292711626 [2,0,0,0,0,0|1,0,1]=4 100 B14R0.392 CCCCCCCCCCCCCCCl MCULE-4738230795 [2,0,0,0,0,0|1,0,1]=4 101 B14R0.392 CCCCCCCCCCCCCCF MCULE-9767518415 [2,0,0,0,0,0|1,0,1]=4 102 B14R0.392 CCCCCCCCCCCCCCN MCULE-8592595177 [2,0,0,0,0,0|1,0,1]=4 103 B14R0.392 CCCCCCCCCCCCCCO MCULE-8719320111 [2,0,0,0,0,0|0,0,1]=3 104 B14R0.392 CCCCCCCCCCCCCCS MCULE-5679876747 [2,0,0,0,0,0|0,1,1]=4 105 B14R0.392 CCCCCCCCCCCCC[NH2+]C MCULE-4777104073 [2,0,0,0,0,0|2,0,0]=4 106 B14R0.392 CCCCCCCCCCCCC[NH2+]C MCULE-6540647325 [2,0,0,0,0,0|2,0,0]=4 107 B14R0.392 CCCCCCCCCCCCN=C=O MCULE-6525738732 [2,0,0,0,0,0|1,0,1]=4 108 B14R0.392 CCCCCCCCCCCCNC=O MCULE-2685945212 [2,0,0,0,0,0|1,0,0]=3 109 B14R0.392 CCCCCCCCCCCCOC=O MCULE-6493174878 [2,0,0,0,0,0|1,0,0]=3 110 B14R0.392 CCCCCCCCCCCOCCO MCULE-9070806750 [2,0,0,0,0,0|1,0,1]=4 111 B14R0.392 CCCCCCCCCCSCCCO MCULE-8768496784 [2,0,0,0,0,0|1,0,1]=4 112 B14R0.392 OCCCCCCCCCCCCCBr MCULE-1397457487 [2,0,0,0,0,0|1,0,1]=4 113 B14R0.392 OCCCCCCCCCCCCCO MCULE-9763203178 [2,0,0,0,0,0|1,0,1]=4 114 B14R0.337 C#CC(O)CCCCCCCCCCC MCULE-1894988558 [2,0,0,0,0,0|0,0,2]=4 115 B14R0.337 CCCCCCCCCCCC(Cl)CCl MCULE-9094665356 [2,0,0,0,0,0|2,0,0]=4 116 B14R0.337 CCCCCCCCCCCC([NH3+])CO MCULE-2365829470 [2,0,0,0,0,0|1,0,0]=3 117 B14R0.337 CCCCCCCCCCCC([NH3+])CO MCULE-3278971603 [2,0,0,0,0,0|1,0,0]=3 118 B16R0.1182 CCCCCCCCCCC(O)CC(=O)OC MCULE-1948600018 [1,1,0,0,0,0|0,0,0]=2 119 B16R0.1182 CCCCCCCCCC[C@@H](O)CC(=O)OC MCULE-4453079421 [1,1,0,0,0,0|0,0,0]=2 120 B16R0.41 CCCC(O)CCCCCCCCCC(=O)O MCULE-1937957199 [1,1,0,0,0,0|0,0,0]=2 121 B16R0.131 CCCCC(=O)CCCCCCCCC(=O)O MCULE-7754358047 [1,1,0,0,0,0|0,0,1]=3 122 B16R0.131 CCCCC(O)CCCCCCCCC(=O)O MCULE-5323254369 [1,1,0,0,0,0|0,0,0]=2 123 B16R0.165 CCC(C)CCCCCCCCCCC(=O)O MCULE-7822234238 [1,1,0,0,0,0|0,0,0]=2 124 B16R0.165 CC[C@@H](C)CCCCCCCCCCC(=O)O MCULE-6272236651 [1,1,0,0,0,0|0,0,0]=2 125 B16R0.165 COC(=O)CCCCCCCCCCC(=O)O MCULE-4901379479 [1,1,0,0,0,0|1,0,1]=4 126 B16R0.177 CCCCCCC(=O)CCCCCCC(=O)O MCULE-4503353213 [1,1,0,0,0,0|0,0,1]=3 127 B16R0.177 CCCCCCC(O)CCCCCCC(=O)O MCULE-5389070847 [1,1,0,0,0,0|0,0,0]=2 128 B16R0.221 C=CC(=O)NCCCCCCCCCCCC MCULE-9950730044 [1,1,0,0,0,0|2,0,0]=4 129 B16R0.221 C=CC(=O)OCCCCCCCCCCCC MCULE-2937609730 [1,1,0,0,0,0|2,0,0]=4 130 B16R0.221 CCCCC=CCCCCCCCC(=O)OC MCULE-6534469638 [1,1,0,0,0,0|0,0,2]=4 131 B16R0.221 CCCCCCCCCCCCCC(=O)CC MCULE-9117802063 [1,1,0,0,0,0|1,0,0]=3 132 B16R0.221 CCCCCCCCCCCCCC(=O)NN MCULE-3612607907 [1,1,0,0,0,0|1,0,0]=3 133 B16R0.221 CCCCCCCCCCCCCC(=O)OC MCULE-3729213959 [1,1,0,0,0,0|0,0,0]=2 134 B16R0.221 CCCCCCCCCCCCCC(N)CO MCULE-6569333741 [1,1,0,0,0,0|1,0,1]=4 135 B16R0.221 CCCCCCCCCCCCCC(N)CO MCULE-9950796518 [1,1,0,0,0,0|1,0,1]=4 136 B16R0.221 CCCCCCCCCCCCCC(O)CC MCULE-3941630395 [1,1,0,0,0,0|1,0,1]=4 137 B16R0.221 CCCCCCCCCCCCNC(=O)CC MCULE-4783922420 [1,1,0,0,0,0|2,0,0]=4 138 B16R0.221 CCCCCCCCCCCCNC(=O)CCl MCULE-4529382467 [1,1,0,0,0,0|2,0,0]=4 139 B16R0.221 CCCCCCCCCCCCOC(=O)CBr MCULE-2483808028 [1,1,0,0,0,0|2,0,0]=4 140 B16R0.221 CCCCCCCCCCCCOC(=O)CC MCULE-8247406436 [1,1,0,0,0,0|2,0,0]=4 141 B16R0.221 CCCCCCCCCCCCOC(=O)CCl MCULE-6379931852 [1,1,0,0,0,0|2,0,0]=4 142 B16R0.221 CCCCCCCCCCCCOC(=O)CN MCULE-5189541815 [1,1,0,0,0,0|2,0,0]=4 143 B16R0.221 CCCCCCCCCCCCOC(=O)CN MCULE-8545291130 [1,1,0,0,0,0|2,0,0]=4 144 B16R0.221 CCCCCCCCCCCCOC(=O)CS MCULE-8899893008 [1,1,0,0,0,0|1,1,0]=4 145 B16R0.221 COC(=O)CCCCCCCCCCCCBr MCULE-1167427070 [1,1,0,0,0,0|1,0,0]=3 146 B16R0.224 CCCCCCCCCCCCC(Br)C(=O)O MCULE-5819916240 [1,1,0,0,0,0|0,0,0]=2 147 B16R0.224 CCCCCCCCCCCCC(C)C(=O)C MCULE-3149404714 [1,1,0,0,0,0|1,0,0]=3 148 B16R0.224 CCCCCCCCCCCCC(C)C(=O)O MCULE-3088988040 [1,1,0,0,0,0|0,0,0]=2 149 B16R0.224 CCCCCCCCCCCCC(O)C(=O)O MCULE-8369309534 [1,1,0,0,0,0|0,0,0]=2 150 B16R0.224 CCCCCCCCCCCC[C@H](N)C(=O)O MCULE-9531094866 [1,1,0,0,0,0|0,0,0]=2 151 B16R0.224 CCCCCCCCCCC[NH2+]C(C)C(=O)O MCULE-2434900409 [1,1,0,0,0,0|1,0,0]=3 152 B16R0.224 CCCCCCCCCCC[NH2+]C(C)C(=O)O MCULE-7471369626 [1,1,0,0,0,0|1,0,0]=3 153 B16R0.274 C=CCCCCCCCCCCCCC(=O)O MCULE-1403801057 [1,1,0,0,0,0|0,0,1]=3 154 B16R0.274 CCCCC=CCCCCCCCCC(=O)O MCULE-4211765208 [1,1,0,0,0,0|0,0,1]=3 155 B16R0.274 CCCCCCCCCCCCCCB(O)O MCULE-3614309342 [1,1,0,0,0,0|1,0,1]=4 156 B16R0.274 CCCCCCCCCCCCCCC(=O)C MCULE-2580004145 [1,1,0,0,0,0|1,0,0]=3 157 B16R0.274 CCCCCCCCCCCCCCC(=O)Cl MCULE-8745106680 [1,1,0,0,0,0|1,0,0]=3 158 B16R0.274 CCCCCCCCCCCCCCC(=O)N MCULE-6897989236 [1,1,0,0,0,0|1,0,0]=3 159 B16R0.274 CCCCCCCCCCCCCCC(=O)O MCULE-3630464562 [1,1,0,0,0,0|0,0,0]=2 160 B16R0.274 CCCCCCCCCCCCCCC(C)O MCULE-8477286739 [1,1,0,0,0,0|1,0,1]=4 161 B16R0.274 CCCCCCCCCCCCCCN(=O)=O MCULE-8122338188 [1,1,0,0,0,0|1,0,1]=4 162 B16R0.274 CCCCCCCCCCCCCOB(O)O MCULE-6853722078 [1,1,0,0,0,0|1,0,1]=4 163 B16R0.274 CCCCCCCCCCCCCOC(=O)C MCULE-3462383419 [1,1,0,0,0,0|1,0,0]=3 164 B16R0.274 CCCCCCCCCCCCNCC(=O)O MCULE-7069020402 [1,1,0,0,0,0|0,0,0]=2 165 B16R0.274 CCCCCCCCCCCCOCC(=O)O MCULE-5186628423 [1,1,0,0,0,0|0,0,0]=2 166 B16R0.274 CCCCCCCCCCCCSCC(=O)O MCULE-8937853494 [1,1,0,0,0,0|0,0,0]=2 167 B16R0.274 CCCCCCCCCCCC[NH2+]CC(=O)O MCULE-2182837845 [1,1,0,0,0,0|0,0,0]=2 168 B16R0.274 CCCCCCCCCCNCCCC(=O)O MCULE-2947320698 [1,1,0,0,0,0|0,0,0]=2 169 B16R0.274 CCCCCCCCCCNCCCC(=O)O MCULE-5076653771 [1,1,0,0,0,0|0,0,0]=2 170 B16R0.274 N#N=NCCCCCCCCCCCC(=O)O MCULE-2436331538 [1,1,0,0,0,0|2,0,0]=4 171 B16R0.274 NCCCCCCCCCCCCCC(=O)O MCULE-6805237317 [1,1,0,0,0,0|0,0,0]=2 172 B16R0.274 O=C(O)CCCCCCCCCCCCCBr MCULE-6321854023 [1,1,0,0,0,0|0,0,0]=2 173 B16R0.274 O=C(O)CCCCCCCCCCCCCO MCULE-2388869238 [1,1,0,0,0,0|0,0,0]=2 174 B16R0.274 O=C(O)CCCCCCCCCCCCCS MCULE-3340350604 [1,1,0,0,0,0|0,0,0]=2 175 B16R0.297 CCCCCCCCCC(=O)NCCC(=O)O MCULE-3004334687 [1,1,0,0,0,0|1,0,1]=4 176 B16R0.1188 CCCCCCCCCCCCCS(=O)(=O)[O-] MCULE-1966618277 [1,1,0,0,0,0|1,0,1]=4 177 B16R0.1188 CCCCCCCCCCCCCS(=O)(=O)[O-] MCULE-3533610819 [1,1,0,0,0,0|1,0,1]=4 178 B16R0.1188 CCCCCCCCCCCCOP(=O)(O)O MCULE-1145207013 [1,1,0,0,0,0|2,0,0]=4 179 B16R0.1188 CCCCCCCCCCCCOP(=O)(O)O MCULE-3170213829 [1,1,0,0,0,0|2,0,0]=4 180 B16R0.1188 CCCCCCCCCCCCOS(=O)(=O)O MCULE-8121446012 [1,1,0,0,0,0|2,0,0]=4 181 B16R0.1188 O=P(O)(O)CCCCCCCCCCCCS MCULE-8515448412 [1,1,0,0,0,0|2,0,0]=4 182 B16R0.1469 CCCCCC(=O)CCCCCCCC(=O)O MCULE-6359730553 [1,1,0,0,0,0|0,0,1]=3 183 B16R0.1469 CCCCCC(O)CCCCCCCC(=O)O MCULE-4062514314 [1,1,0,0,0,0|0,0,0]=2 184 B16R0.1820 CCCCCCCCC(=O)CCCCC(=O)O MCULE-8026963437 [1,1,0,0,0,0|0,0,1]=3 185 B16R0.1820 CCCCCCCCC(O)CCCCC(=O)O MCULE-6832728953 [1,1,0,0,0,0|0,0,0]=2 186 B16R0.1820 CCCCCCCCS(=O)CCCCC(=O)O MCULE-4893444874 [1,1,0,0,0,0|1,0,0]=3 187 B16R0.3183 CCCCCCCCCCS(=O)CCC(=O)O MCULE-1262811260 [1,1,0,0,0,0|1,0,0]=3 188 B16R0.3288 CC(=O)CCCCCCCCCCCC(=O)O MCULE-6923186337 [1,1,0,0,0,0|0,0,1]=3 189 B16R0.3288 CC(C)CCCCCCCCCCCC(=O)O MCULE-7323844658 [1,1,0,0,0,0|0,0,0]=2 190 B16R0.3288 CC(O)CCCCCCCCCCCC(=O)O MCULE-3635113821 [1,1,0,0,0,0|0,0,0]=2 191 B16R0.3288 O=C(O)CCCCCCCCCCCC(=O)O MCULE-8192564811 [1,1,0,0,0,0|1,0,1]=4 192 B16R0.61 C=CCC(C)CCCCCCCCCCCC MCULE-1583125717 [1,1,0,0,0,0|2,0,0]=4 193 B16R0.61 CCCCCCCCCCCCC(O)CCC MCULE-2703285953 [1,1,0,0,0,0|1,0,1]=4 194 B16R0.61 CCCCCCCCCCCCC(O)CCO MCULE-9666170119 [1,1,0,0,0,0|0,0,1]=3 195 B16R0.661 CCCCCCCCCCCC(O)CCCC MCULE-2652447421 [1,1,0,0,0,0|1,0,1]=4 196 B18R0.186 CCCCCCCCCCCC(=O)NC(C)C(=O)O MCULE-3092016059 [0,1,0,0,0,1|0,0,2]=4 197 B18R0.186 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O MCULE-4299477309 [0,1,0,0,0,1|0,0,2]=4 198 B18R0.186 [C@@H](C)(NC(=O)CCCCCCCCCCC)C(=O)O MCULE-4484734060 [0,1,0,0,0,1|0,0,2]=4 199 B18R0.6543 CCCCCCCCCCCC(=O)N(C)CC(=O)O MCULE-6723704643 [0,1,0,0,0,1|0,0,2]=4 200 B18R0.19183 CCCCCCCCCCCCC(=O)CCC(=O)O MCULE-1164053278 [0,1,0,0,0,1|0,0,2]=4 201 B18R0.19183 CCCCCCCCCCCCC(O)CCC(=O)O MCULE-1162659693 [0,1,0,0,0,1|0,0,0]=2 202 B18R0.19183 CCCCCCCCCCCCS(=O)CCC(=O)O MCULE-9382415406 [0,1,0,0,0,1|1,0,1]=4 203 B18R0.220 CCCCCCCCCCCCCC(C)CC(=O)O MCULE-9201250713 [0,2,0,0,0,0|1,0,0]=3 204 B18R0.220 CCCCCCCCCCCCCC(O)CC(=O)O MCULE-1445414038 [0,2,0,0,0,0|0,0,0]=2 205 B18R0.3148 O=C(O)CCCCCCCCCCC(O)CC(=O)O MCULE-7765672957 [0,2,0,0,0,0|0,0,1]=3 206 B18R0.13761 CC(C)(CCCCCCCCCCCN)NC(=O)O MCULE-8913973799 [0,2,0,0,0,0|2,0,0]=4 207 B18R0.183 CCCCCCCCCCSC(CC(=O)O)C(=O)O MCULE-2683709977 [0,2,0,0,0,0|1,0,0]=3 208 B18R0.45 CCCCCCCCCCCC(=O)CC(=O)OCC MCULE-9982852556 [0,2,0,0,0,0|0,0,2]=4 209 B18R0.45 CCCCCCCCCCC[C@@H](O)CC(=O)OCC MCULE-8992736755 [0,2,0,0,0,0|0,0,0]=2 210 B18R0.45 CCCCCCCCCCC[C@H](O)CC(=O)OCC MCULE-1714130310 [0,2,0,0,0,0|0,0,0]=2 211 B16R1.18167 CC(=O)CC1CCCCCCCCCCC1 MCULE-3880635347 [1,0,0,1,0,0|2,0,0]=4 212 B16R1.20337 CCCCCCCCCCC1CC1C(=O)O MCULE-6448726765 [1,0,0,1,0,0|1,0,0]=3 213 B16R1.27 CCCCCCCCCC1CCCC(=O)O1 MCULE-8938614477 [1,0,0,1,0,0|0,0,0]=2 214 B16R1.596 O=C(O)CCCCCCOC1CCCCO1 MCULE-1769872572 [1,0,0,1,0,0|2,0,0]=4 215 B16R1.3904 CCCCCCCC1CCCC1CC(=O)O MCULE-5962401066 [1,0,0,1,0,0|0,0,0]=2 216 B16R1.8816 O=C1CCCCCCCCCCCCCC1 MCULE-7713299679 [1,0,0,1,0,0|1,0,0]=3 217 B16R1.8816 O=C1CCCCCCCCCCOCCO1 MCULE-5709281545 [1,0,0,1,0,0|1,0,0]=3 218 B16R1.8816 OC1CCCCCCCCCCCCCC1 MCULE-1220726144 [1,0,0,1,0,0|1,0,1]=4 219 B16R1.17455 CCCCCCCCCCCCCC1CO1 MCULE-2516429313 [1,0,0,1,0,0|1,0,1]=4 220 B16R1.17455 CCCCCCCCCCCCC[C@@H]1CO1 MCULE-5745331369 [1,0,0,1,0,0|1,0,1]=4 221 B16R1.402 CC1CCCCCCCCCCCOC1=O MCULE-1334028238 [0,0,0,1,1,0|1,0,0]=3 222 B16R1.402 C[C@H]1CCCCCCCCCCCOC1=O MCULE-7240766244 [0,0,0,1,1,0|1,0,0]=3 223 B14R0.340 CCCCCCCCCCC(Br)C(=O)O MCULE-8612961366 [1,0,0,0,1,0|1,0,0]=3 224 B14R0.340 CCCCCCCCCCC(C)C(=O)O MCULE-9255156956 [1,0,0,0,1,0|1,0,0]=3 225 B14R0.340 CCCCCCCCCCC(Cl)C(=O)O MCULE-6251475162 [1,0,0,0,1,0|1,0,0]=3 226 B14R0.340 CCCCCCCCCCC(N)C(=O)O MCULE-3310366500 [1,0,0,0,1,0|1,0,0]=3 227 B14R0.340 CCCCCCCCCCC(O)C(=O)O MCULE-5171743084 [1,0,0,0,1,0|0,0,0]=2 228 B14R0.340 CCCCCCCCCC[C@@H](N)C(=O)O MCULE-6652767353 [1,0,0,0,1,0|1,0,0]=3 229 B14R0.340 CCCCCCCCCC[C@H](N)C(=O)O MCULE-4936998730 [1,0,0,0,1,0|1,0,0]=3 230 B14R0.340 CCCCCCCCCC[C@H](N)C(=O)O MCULE-6114365319 [1,0,0,0,1,0|1,0,0]=3 231 B18R0.233 CCCCCCCCCCCC(=O)CCCC(=O)O MCULE-2196708286 [0,0,0,0,0,2|0,0,2]=4 232 B18R0.233 CCCCCCCCCCCC(=O)NCCC(=O)O MCULE-6527680066 [0,0,0,0,0,2|0,0,2]=4 233 B18R0.233 CCCCCCCCCCCC(O)CCCC(=O)O MCULE-4006524511 [0,0,0,0,0,2|0,0,0]=2