0 B7R0.11 CCNC(C)(C)CO Z286489718 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.11 CCOC(C)(C)CO Z1251352968 [0,0,0,0,0,0|1,1,2]=4 2 B7R0.11 CNC(C)(C)COC Z1093758072 [0,0,0,0,0,0|3,1,0]=4 3 B7R0.11 CNCC(C)(C)CO Z1198235262 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.11 CNCC(C)(C)NC Z4308916979 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.11 COCC(C)(C)C#N Z1255429538 [0,0,0,0,0,0|2,1,1]=4 6 B7R0.11 COCC(C)(C)CN Z2188171555 [0,0,0,0,0,0|2,1,1]=4 7 B7R0.11 COCC(C)(C)CO Z1198238137 [0,0,0,0,0,0|1,1,2]=4 8 B7R0.11 CSCC(C)(O)CN Z1235968368 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.1 CCSC(C)C#N Z45225009 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.1 CNC(C)CSC Z995116552 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.1 CSCC(C)CN Z732208434 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.1 CSCC(C)CO Z1270310211 [1,0,0,0,0,0|1,0,2]=4 13 B6R0.5 CC#CC(C)(C)N Z1203578926 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.5 CCCC(C)(C)N Z1262250787 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.5 CCCC(C)(C)O Z449374450 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.5 CNCC(C)(C)C Z992717054 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.5 CNCC(C)(C)O Z600453550 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.5 COCC(C)(C)N Z1258578421 [1,0,0,0,0,0|2,1,0]=4 19 B6R0.8 C#CC(C)(C)NC Z5942912613 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.8 C#CC(C)(C)OC Z1198169184 [1,0,0,0,0,0|1,1,1]=4 21 B6R0.8 C=CC(C)(N)CC Z3042074270 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.8 CCC(C)(C)C#N Z1079179196 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.8 CCC(C)(C)CO Z995039230 [1,0,0,0,0,0|1,0,2]=4 24 B6R0.8 CCC(C)(C)NC Z335250498 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.8 CNC(C)(C)C#N Z56347264 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.8 CNC(C)(C)CN Z1511495256 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.8 CNC(C)(C)CO Z425727892 [1,0,0,0,0,0|1,0,2]=4 28 B6R0.8 COC(C)(C)CN Z1266933932 [1,0,0,0,0,0|1,1,1]=4 29 B6R0.8 COC(C)(C)CO Z1255430497 [1,0,0,0,0,0|0,1,2]=4 30 B6R0.8 CSC(C)(C)C#N Z1258769726 [1,0,0,0,0,0|1,0,1]=3 31 B6R0.8 CSC(C)(C)CN Z1203639115 [1,0,0,0,0,0|1,0,1]=3 32 B8R0.12 CC(C)(CCN)C(=O)O Z1198151185 [0,1,0,0,0,0|3,0,0]=4 33 B8R0.12 CC(C)(CCO)C(=O)[O-] Z2939606946 [0,1,0,0,0,0|3,0,0]=4 34 B8R0.12 CCCC(C)(C)C(=O)N Z1198157529 [0,1,0,0,0,0|2,0,0]=3 35 B8R0.12 CCCC(C)(N)C(=O)O Z317024732 [0,1,0,0,0,0|3,0,0]=4 36 B8R0.12 CCCC(C)(O)C(=O)O Z788000960 [0,1,0,0,0,0|3,0,0]=4 37 B8R0.12 CCNC(C)(C)C(=O)O Z1259161934 [0,1,0,0,0,0|2,0,0]=3 38 B8R0.12 COCC(C)(C)C(=N)N Z2805865778 [0,1,0,0,0,0|2,1,0]=4 39 B8R0.12 COCC(C)(C)C(=O)O Z1198275672 [0,1,0,0,0,0|1,1,0]=3 40 B8R0.12 COCC(C)(N)C(=O)N Z1267773731 [0,1,0,0,0,0|2,1,0]=4 41 B8R0.12 COCC(C)(N)C(=O)O Z1346385711 [0,1,0,0,0,0|2,1,0]=4 42 B8R0.12 COCC(C)(O)C(=O)O Z992448466 [0,1,0,0,0,0|2,1,0]=4 43 B8R0.12 CSCC(C)(C)C(=O)O Z1205494330 [0,1,0,0,0,0|1,0,0]=2 44 B8R1.19 CC1(CCCC1=O)C Z1238544226 [0,0,0,1,0,0|2,0,0]=3 45 B8R1.19 CC1(CCNC1=O)C Z1201628732 [0,0,0,1,0,0|3,0,0]=4 46 B8R1.19 CC1(CCOC1=O)C Z1255431712 [0,0,0,1,0,0|3,0,0]=4 47 B8R1.19 CC1(COCC1=O)C Z1513611826 [0,0,0,1,0,0|1,1,0]=3 48 B8R1.19 CC1(NCCC1=O)C Z3235143689 [0,0,0,1,0,0|2,0,0]=3 49 B8R1.28 CC(C)(C=O)C1CC1 Z2301244390 [0,0,0,1,0,0|2,0,0]=3 50 B8R1.29 CC1(CN(C1=O)O)C Z4512942627 [0,0,0,1,0,0|3,0,0]=4 51 B8R1.52 CC1(CCCC1)C=O Z1255466724 [0,0,0,1,0,0|2,0,0]=3 52 B8R1.52 CC1(CCCO1)C=O Z1389061333 [0,0,0,1,0,0|1,1,0]=3 53 B8R1.52 CC1(CCCS1)C=O Z1455206494 [0,0,0,1,0,0|1,0,0]=2 54 B8R1.52 CC1(CCCS1)CN Z1268152236 [0,0,0,1,0,0|2,0,1]=4 55 B8R1.52 CC1(CCOC1)C=O Z1511835334 [0,0,0,1,0,0|1,1,0]=3 56 B8R1.52 O=CC1(CCCC1)Br Z1511865834 [0,0,0,1,0,0|3,0,0]=4 57 B8R1.62 CC1CC(C1)(C)C=O Z1813377235 [0,0,0,1,0,0|2,0,0]=3 58 B8R1.72 CC1(CNCCS1)C Z1203749178 [0,0,0,1,0,0|2,0,1]=4 59 B8R1.72 CC1(CSCCN1)C Z1203747824 [0,0,0,1,0,0|3,0,0]=4 60 B8R1.82 CCOC1(CC1)C=O Z2301376664 [0,0,0,1,0,0|1,1,0]=3 61 B8R1.82 COCC1(CC1)C=O Z1681353686 [0,0,0,1,0,0|1,1,0]=3 62 B8R1.82 CSCC1(CC1)C=O Z3271361336 [0,0,0,1,0,0|1,0,0]=2 63 B8R1.82 CSCC1(CC1)CN Z4486482192 [0,0,0,1,0,0|2,0,1]=4 64 B8R1.82 N#CCC1(CC1)C=O Z1511808078 [0,0,0,1,0,0|3,0,0]=4 65 B8R1.82 O=CC1(CC1)CCCl Z2301245393 [0,0,0,1,0,0|3,0,0]=4 66 B5R0.1 CNCC(C)C Z951367674 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.1 CSCC(C)O Z732208306 [2,0,0,0,0,0|1,0,1]=4 68 B5R0.1 CSCS(=O)C Z1255438413 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.2 CCCCC=O Z104472992 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.3 CCN(C)C=O Z1258520870 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.3 CSC(C)CN Z844632970 [2,0,0,0,0,0|1,0,1]=4 72 B5R0.3 CSC(C)CO Z1273053291 [2,0,0,0,0,0|0,0,2]=4 73 B5R0.4 C=CC(C)(C)N Z2940715337 [2,0,0,0,0,0|2,0,0]=4 74 B5R0.4 CC(C)(C)C#N Z278179882 [2,0,0,0,0,0|1,0,1]=4 75 B5R0.4 CC(C)(C)CN Z291234094 [2,0,0,0,0,0|1,0,1]=4 76 B5R0.4 CC(C)(C)CO Z397587176 [2,0,0,0,0,0|0,0,2]=4 77 B5R0.4 CCC(C)(C)N Z104480062 [2,0,0,0,0,0|2,0,0]=4 78 B5R0.4 CCC(C)(C)O Z104473496 [2,0,0,0,0,0|1,0,1]=4 79 B7R0.5 CCCC(C)C(=O)O Z104477112 [1,1,0,0,0,0|2,0,0]=4 80 B7R0.5 CCNC(C)C(=O)O Z3181996310 [1,1,0,0,0,0|2,0,0]=4 81 B7R0.5 CCOC(C)C(=O)O Z316258934 [1,1,0,0,0,0|1,1,0]=4 82 B7R0.5 CCSC(C)C(=N)N Z1483957022 [1,1,0,0,0,0|2,0,0]=4 83 B7R0.5 CNCC(C)C(=O)O Z1270387301 [1,1,0,0,0,0|2,0,0]=4 84 B7R0.5 COCC(C)C(=O)O Z431541094 [1,1,0,0,0,0|1,1,0]=4 85 B7R0.5 CSCC(C)C(=O)O Z732206684 [1,1,0,0,0,0|1,0,0]=3 86 B7R0.5 CSCC(N)C(=O)O Z317025996 [1,1,0,0,0,0|2,0,0]=4 87 B7R0.8 CC(C)(C)SCCO Z71305457 [1,1,0,0,0,0|1,0,1]=4 88 B7R0.13 CC(=O)C(C)(C)CO Z1216812592 [1,1,0,0,0,0|1,1,0]=4 89 B7R0.13 CC(C)(C#N)C(=O)O Z426041322 [1,1,0,0,0,0|2,0,0]=4 90 B7R0.13 CC(C)(CF)C(=O)O Z1205495490 [1,1,0,0,0,0|2,0,0]=4 91 B7R0.13 CC(C)(CN)C(=O)N Z431519836 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.13 CC(C)(CN)C(=O)O Z2235387237 [1,1,0,0,0,0|2,0,0]=4 93 B7R0.13 CC(C)(CO)C(=O)O Z997726628 [1,1,0,0,0,0|1,1,0]=4 94 B7R0.13 CCC(C)(Br)C(=O)O Z1198221945 [1,1,0,0,0,0|2,0,0]=4 95 B7R0.13 CCC(C)(C)C(=O)N Z995039228 [1,1,0,0,0,0|1,0,0]=3 96 B7R0.13 CCC(C)(C)C(=O)O Z995036360 [1,1,0,0,0,0|1,0,0]=3 97 B7R0.13 CCC(C)(N)C(=O)N Z992716994 [1,1,0,0,0,0|2,0,0]=4 98 B7R0.13 CCC(C)(N)C(=O)O Z317024736 [1,1,0,0,0,0|2,0,0]=4 99 B7R0.13 CCC(C)(O)C(=O)O Z788000964 [1,1,0,0,0,0|2,0,0]=4 100 B7R0.13 CNC(C)(C)C(=O)N Z2230911127 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.13 CNC(C)(C)C(=O)O Z2381576028 [1,1,0,0,0,0|1,0,0]=3 102 B7R0.13 COC(C)(C)C(=O)C Z1216835214 [1,1,0,0,0,0|0,1,0]=3 103 B7R0.13 COC(C)(C)C(=O)O Z803492148 [1,1,0,0,0,0|0,1,0]=3 104 B7R0.13 CSC(C)(C)C(=O)O Z803544000 [1,1,0,0,0,0|0,0,0]=2 105 B9R0.11 CC(=O)C(C)(C)CN(C)C Z1259162017 [0,2,0,0,0,0|2,0,0]=4 106 B9R0.11 CC(=O)CC(C)(C)C(=O)O Z1205493714 [0,2,0,0,0,0|2,0,0]=4 107 B9R0.11 CC(=O)NC(C)(C)C(=O)O Z801820486 [0,2,0,0,0,0|2,0,0]=4 108 B9R0.11 CC(C)CC(C)(C)C(=O)O Z995179602 [0,2,0,0,0,0|2,0,0]=4 109 B9R0.11 CC(C)OC(C)(C)C(=O)O Z803494892 [0,2,0,0,0,0|1,1,0]=4 110 B9R0.11 CN(C)CC(C)(C)C(=O)O Z2941395068 [0,2,0,0,0,0|2,0,0]=4 111 B9R0.28 CCC(N)C(C)(C)C(=O)O Z1262517126 [0,2,0,0,0,0|2,0,0]=4 112 B9R0.28 CCN(C)C(C)(C)C(=O)O Z1495385228 [0,2,0,0,0,0|2,0,0]=4 113 B9R0.28 CNC(=O)C(C)(C)C(=O)O Z2446540642 [0,2,0,0,0,0|2,0,0]=4 114 B9R0.28 COC(=O)C(C)(C)C(=O)C Z1255485815 [0,2,0,0,0,0|1,1,0]=4 115 B9R0.28 COC(=O)C(C)(C)C(=O)O Z1198232716 [0,2,0,0,0,0|1,1,0]=4 116 B9R0.51 CC(C)(CCCN)C(=O)O Z1516115695 [0,2,0,0,0,0|2,0,0]=4 117 B9R0.51 COCCC(C)(C)C(=O)O Z995179662 [0,2,0,0,0,0|1,1,0]=4 118 B9R0.60 CNCC(C)(C)C(=O)OC Z4201314156 [0,2,0,0,0,0|2,0,0]=4 119 B9R0.74 CCC(C)(COC)C(=O)O Z1627075139 [0,2,0,0,0,0|1,1,0]=4 120 B9R0.74 CNC(C)(COC)C(=O)O Z2234185714 [0,2,0,0,0,0|1,1,0]=4 121 B9R0.74 COCC(C)(CN)C(=O)O Z5935120070 [0,2,0,0,0,0|1,1,0]=4 122 B9R0.58 CCCC(C)(C)CC(=O)O Z1198160073 [0,2,0,0,0,0|2,0,0]=4 123 B9R0.58 COCC(C)(C)CC(=O)O Z1434171899 [0,2,0,0,0,0|1,1,0]=4 124 B7R1.1 O=CC1CCCC1 Z875036058 [1,0,0,1,0,0|2,0,0]=4 125 B7R1.1 O=CC1CCOC1 Z199056102 [1,0,0,1,0,0|1,1,0]=4 126 B7R1.1 O=CC1CCSC1 Z1201681645 [1,0,0,1,0,0|1,0,0]=3 127 B7R1.4 CC1CCCC1=O Z813018382 [1,0,0,1,0,0|2,0,0]=4 128 B7R1.4 CC1NCCC1=O Z2733314209 [1,0,0,1,0,0|2,0,0]=4 129 B7R1.9 CCC1CC1C=O Z1513989944 [1,0,0,1,0,0|2,0,0]=4 130 B7R1.9 CC[C@@H]1C[C@H]1C=O Z3300760890 [1,0,0,1,0,0|2,0,0]=4 131 B7R1.22 CC(C=O)C1CC1 Z1263529480 [1,0,0,1,0,0|2,0,0]=4 132 B7R1.25 CC1(CCC1)C=O Z1198728427 [1,0,0,1,0,0|2,0,0]=4 133 B7R1.25 CC1(COC1)C=O Z1198234536 [1,0,0,1,0,0|1,1,0]=4 134 B7R1.25 CC1(CSC1)C=O Z2732442937 [1,0,0,1,0,0|1,0,0]=3 135 B7R1.27 CC1CC1(C)C=O Z1513984691 [1,0,0,1,0,0|2,0,0]=4 136 B7R1.14 CC1(CCSC1)N Z4990294346 [1,0,0,1,0,0|2,0,0]=4 137 B7R1.14 CC1(CCSC1)O Z1359841674 [1,0,0,1,0,0|1,0,1]=4 138 B7R1.17 CC1(CCC1=O)C Z1416192672 [1,0,0,1,0,0|1,0,0]=3 139 B7R1.17 CC1(CNC1=O)C Z425427928 [1,0,0,1,0,0|2,0,0]=4 140 B7R1.29 CCC1(CC1)C=O Z1511776317 [1,0,0,1,0,0|1,0,0]=3 141 B7R1.29 COC1(CC1)C=O Z1511825466 [1,0,0,1,0,0|0,1,0]=3 142 B7R1.29 CSC1(CC1)C=O Z1511753214 [1,0,0,1,0,0|0,0,0]=2 143 B7R1.29 CSC1(CC1)CN Z1258769800 [1,0,0,1,0,0|1,0,1]=4 144 B7R1.29 N#CC1(CC1)C=O Z1767997246 [1,0,0,1,0,0|2,0,0]=4 145 B7R1.29 O=CC1(CC1)CF Z1198729057 [1,0,0,1,0,0|2,0,0]=4 146 B9R1.38 CC1(NC(=O)CC1=O)C Z1258978079 [0,1,0,1,0,0|2,0,0]=4 147 B9R1.38 CC1(SC(=O)NC1=O)C Z1262691814 [0,1,0,1,0,0|2,0,0]=4 148 B9R1.38 CC1CC(C(=O)N1)(C)C Z1203733674 [0,1,0,1,0,0|2,0,0]=4 149 B9R1.40 CC1(CCCCC1=O)C Z1238550479 [0,1,0,1,0,0|2,0,0]=4 150 B9R1.40 CC1(NCCOC1=O)C Z406682076 [0,1,0,1,0,0|2,0,0]=4 151 B9R1.40 CC1(SCCNC1=O)C Z1203732470 [0,1,0,1,0,0|1,0,0]=3 152 B9R1.109 CC(C)(CC=O)C1CC1 Z2469947789 [0,1,0,1,0,0|2,0,0]=4 153 B9R1.163 CC(=O)C1(CCCO1)C Z1389051490 [0,1,0,1,0,0|1,1,0]=4 154 B9R1.163 CC1(CCCC1)C(=O)O Z199537270 [0,1,0,1,0,0|2,0,0]=4 155 B9R1.163 CC1(CCCN1)C(=O)O Z1483991628 [0,1,0,1,0,0|2,0,0]=4 156 B9R1.163 CC1(CCCO1)C(=O)O Z1198171568 [0,1,0,1,0,0|1,1,0]=4 157 B9R1.163 CC1(CCCS1)C(=O)O Z1268152237 [0,1,0,1,0,0|1,0,0]=3 158 B9R1.163 CC1(CCNC1)C(=O)N Z1095299604 [0,1,0,1,0,0|2,0,0]=4 159 B9R1.163 CC1(CCNC1)C(=O)O Z1407007571 [0,1,0,1,0,0|2,0,0]=4 160 B9R1.163 CC1(CCOC1)C(=O)O Z995182654 [0,1,0,1,0,0|1,1,0]=4 161 B9R1.163 NC1(CCSC1)C(=O)O Z317024750 [0,1,0,1,0,0|2,0,0]=4 162 B9R1.165 CC(C)(C(=O)O)C1CC1 Z1205494855 [0,1,0,1,0,0|2,0,0]=4 163 B9R1.179 CCCC1(CC1)C(=O)O Z1205496166 [0,1,0,1,0,0|2,0,0]=4 164 B9R1.24 CC1(OCCC1C=O)C Z1511769442 [0,1,0,1,0,0|1,1,0]=4 165 B9R1.24 CC1(SCC=C1C=O)C Z1511855455 [0,1,0,1,0,0|1,0,1]=4 166 B9R1.24 CC1(SCCC1C=O)C Z1255356876 [0,1,0,1,0,0|1,0,0]=3 167 B9R1.62 CC(C)(C=O)C1CCC1 Z3300786907 [0,1,0,1,0,0|2,0,0]=4 168 B9R1.138 CC1(CCC(C1=O)Cl)C Z1350877025 [0,1,0,1,0,0|2,0,0]=4 169 B9R1.199 CN1CC(C1=O)(C)CCl Z3019984873 [0,1,0,1,0,0|2,0,0]=4 170 B9R1.199 CN1CC(C1=O)(C)CN Z3216206802 [0,1,0,1,0,0|2,0,0]=4 171 B9R1.64 CC(C)(C=O)CC1CC1 Z2301244379 [0,1,0,1,0,0|2,0,0]=4 172 B9R1.118 CC1(CCCCC1)C=O Z1198343650 [0,1,0,1,0,0|2,0,0]=4 173 B9R1.118 CC1(CCCCO1)C=O Z2178581866 [0,1,0,1,0,0|1,1,0]=4 174 B9R1.118 CC1(CCOCC1)C=O Z1255452107 [0,1,0,1,0,0|1,1,0]=4 175 B9R1.118 CC1(COCCO1)C=O Z3827418417 [0,1,0,1,0,0|1,1,0]=4 176 B9R1.193 COCCC1(CC1)C=O Z2301245367 [0,1,0,1,0,0|1,1,0]=4 177 B9R1.36 CC1CC(NC1=O)(C)C Z1263714376 [0,1,0,1,0,0|2,0,0]=4 178 B9R1.66 CC1(CNCC(=O)N1)C Z2867580462 [0,1,0,1,0,0|2,0,0]=4 179 B9R1.66 CC1(COCC(=O)N1)C Z1198274805 [0,1,0,1,0,0|1,1,0]=4 180 B9R1.177 CCCC1(CC(=O)N1)C Z1238837566 [0,1,0,1,0,0|2,0,0]=4 181 B9R1.175 CCOC1(CCC1)C=O Z3243444616 [0,1,0,1,0,0|1,1,0]=4 182 B9R1.175 COCC1(CCC1)C=O Z1813175668 [0,1,0,1,0,0|1,1,0]=4 183 B9R1.197 COC(C)(C=O)C1CC1 Z1511819255 [0,1,0,1,0,0|2,0,0]=4 184 B9R1.204 CCC1(CCCC1)C=O Z1392905121 [0,1,0,1,0,0|2,0,0]=4 185 B9R1.204 CCC1(CCCO1)C=O Z2942657341 [0,1,0,1,0,0|1,1,0]=4 186 B9R1.204 CCC1(SCCS1)C=O Z685714598 [0,1,0,1,0,0|2,0,0]=4 187 B9R1.204 COC1(CCCC1)C=O Z1511780488 [0,1,0,1,0,0|2,0,0]=4 188 B9R1.204 COC1(CCOC1)C=O Z2301235145 [0,1,0,1,0,0|1,1,0]=4 189 B9R1.128 CC(C)OC1(CC1)C=O Z2301377590 [0,1,0,1,0,0|1,1,0]=4 190 B9R1.200 CC1(CC(C1)(C)C=O)C Z3013914420 [0,1,0,1,0,0|2,0,0]=4 191 B9R2.73 O=CC1(CC1)C2CC2 Z1511809641 [0,0,0,2,0,0|2,0,0]=4 192 B9R2.56 O=C[C@@]12CCC[C@@H]1C2 Z2900769719 [0,0,0,2,0,0|2,0,0]=4 193 B9R2.61 O=CC12CCC(C1)C2 Z3626807045 [0,0,0,2,0,0|2,0,0]=4