0 B8R0.28 C=C(C)CCCC(C)C T70747 [0,0,0,0,0,0|2,0,0]=2 1 B8R0.28 CC(=O)CCCC(C)=O AC9369 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.28 CC(=O)CCCN(C)C AC6136 [0,0,0,0,0,0|2,0,0]=2 3 B8R0.28 CC(C)CCOC(=O)Cl AC2336 [0,0,0,0,0,0|1,0,0]=1 4 B8R0.28 CC(C)CNCC(C)C A11894 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.28 CC(C)C\C=C\C(N)=O 81121 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.28 CN(C)CCCC(=O)O A11102 [0,0,0,0,0,0|3,0,0]=3 8 B8R0.28 CN(C)CCNC(N)=S AT25002 [0,0,0,0,0,0|3,1,0]=4 9 B8R0.28 CN(C)C\C=C\C(N)=O D73436 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.4 C=C(C)CC\C=C\C T72820 [1,0,0,0,0,0|1,0,2]=4 11 B7R0.4 CC(=O)NCCCN AR2174 [1,0,0,0,0,0|2,0,0]=3 12 B7R0.4 CCCCCC(N)=S W19000 [1,0,0,0,0,0|2,1,0]=4 13 B7R0.4 CCNCCC(N)=O A11725 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.4 CNCCCC(N)=O AB11605 [1,0,0,0,0,0|3,0,0]=4 15 B7R0.4 CNCCNC(C)=O C77870 [1,0,0,0,0,0|2,0,0]=3 16 B7R0.4 C[S@](=O)CCCCN 13216 [1,0,0,0,0,0|3,0,0]=4 17 B7R0.4 NC(=O)CCCCBr AC9465 [1,0,0,0,0,0|3,0,0]=4 18 B7R0.4 NC(=O)CCCCCl AC5718 [1,0,0,0,0,0|3,0,0]=4 19 B7R0.4 NCCCCC(N)=O AC3685 [1,0,0,0,0,0|3,0,0]=4 20 B9R0.1 CC[C@H](C)CCCC(C)C T70540 [0,1,0,0,0,0|2,0,1]=4 21 B9R0.1 CC[C@H](C)OCCC(C)=O T71083 [0,1,0,0,0,0|2,0,0]=3 22 B9R0.7 CC(C)COC(=O)C(=O)Cl S11943 [0,1,0,0,0,0|3,0,0]=4 23 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52003 [0,1,0,0,0,0|2,0,0]=3 24 B9R0.56 CC(=O)SCC[N+](C)(C)C C15407 [0,1,0,0,0,0|1,1,0]=3 25 B9R0.56 C[Si](C)(C)CCOC(=O)Cl S11034 [0,1,0,0,0,0|1,1,0]=3 26 B9R0.56 [2H]C([2H])(C)CCCC(=O)O D98190 [0,1,0,0,0,0|3,0,0]=4 27 B9R1.35 CC(=O)N1CCC(=O)C1 C74751 [0,0,0,1,0,0|2,0,1]=4 28 B9R1.35 CC(=O)N1CC[C@H](N)C1 C72166 [0,0,0,1,0,0|2,0,0]=3 29 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53665 [0,0,0,1,0,0|2,0,1]=4 30 B9R1.35 CC(C)[C@@H]1CC(=O)CN1 94320 [0,0,0,1,0,0|2,0,0]=3 31 B9R1.35 CN1CC[C@H](C(=O)O)C1 P14492 [0,0,0,1,0,0|3,0,0]=4 32 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)N1 AT11433 [0,0,0,1,0,0|3,0,0]=4 33 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 AC1030 [0,0,0,1,0,0|3,0,0]=4 34 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 S11069 [0,0,0,1,0,0|3,0,0]=4 35 B9R1.35 O=C1C[C@H](C(F)F)CN1 AT19181 [0,0,0,1,0,0|3,0,0]=4 36 B9R1.49 O=C1CCNC(=O)CC1 C91705 [0,0,0,1,0,0|2,0,1]=4 37 B9R1.53 CC(=O)N[C@H]1C[C@H](N)C1 W10919 [0,0,0,1,0,0|2,0,0]=3 38 B9R1.66 CC1(C)CC(=O)CCS1 89936 [0,0,0,1,0,0|2,0,0]=3 39 B9R1.66 CC1(C)CC=CC(=O)C1 F12457 [0,0,0,1,0,0|1,0,1]=3 40 B9R1.66 CC1(C)CCC[C@H](O)C1 F20634 [0,0,0,1,0,0|1,0,2]=4 41 B9R1.66 CC1(C)C[C@@H](N)CCO1 32721 [0,0,0,1,0,0|2,0,1]=4 42 B9R1.66 C[C@H]1CCCC(C)(C)C1 T72270 [0,0,0,1,0,0|2,0,1]=4 43 B9R1.66 O=C1CC(F)(F)CCN1 P21020 [0,0,0,1,0,0|3,0,0]=4 44 B9R1.85 O=C(O)CCNC1CC1 AC5323 [0,0,0,1,0,0|3,0,0]=4 45 B9R1.85 O=C(O)COCC1CC1 12497 [0,0,0,1,0,0|3,0,0]=4 46 B9R1.150 CC1(C)CCC[C@]1(C)N F53828 [0,0,0,1,0,0|2,0,1]=4 47 B7R0.6 CC(=O)NN=C(C)C C12737 [0,0,0,0,1,0|2,0,1]=4 48 B7R0.6 CC(C)CC[C@H](C)N C11213 [0,0,0,0,1,0|1,0,1]=3 49 B7R0.6 CC(C)OC[C@H](C)O T72421 [0,0,0,0,1,0|1,0,2]=4 50 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [0,0,0,0,1,0|2,0,0]=3 51 B6R0.4 C=C(C)CCCO 71061 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.4 CC(C)CCNN AC3937 [2,0,0,0,0,0|2,0,0]=4 53 B6R0.4 CCNCC(=O)O T72729 [2,0,0,0,0,0|2,0,0]=4 54 B6R0.4 CCONC(C)=O AT24904 [2,0,0,0,0,0|2,0,0]=4 55 B6R0.4 CNCCC(N)=O C78256 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.4 COCOC(C)=O D72003 [2,0,0,0,0,0|1,0,0]=3 57 B6R0.4 NC(=O)CCCO AT20755 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.4 NCCCC(=O)O T70552 [2,0,0,0,0,0|2,0,0]=4 59 B6R0.4 NCCCC(N)=O AC5898 [2,0,0,0,0,0|2,0,0]=4 60 B6R0.4 O=C(Cl)OCCF AT25498 [2,0,0,0,0,0|2,0,0]=4 61 B6R0.6 C\C=C/CCCCl T71143 [2,0,0,0,0,0|2,0,0]=4 62 B6R0.6 O=CNCCCO AC9004 [2,0,0,0,0,0|2,0,0]=4 63 B8R0.5 CCC[C@H](C)OC(C)=O 73904 [1,1,0,0,0,0|0,0,0]=2 64 B8R0.5 CCC[C@H](N)CC(=O)O N15479 [1,1,0,0,0,0|2,0,0]=4 65 B8R0.5 CCC[C@H](N)CC(=O)O N15480 [1,1,0,0,0,0|2,0,0]=4 66 B8R0.6 CNC(=O)OCCCN AT13711 [1,1,0,0,0,0|1,0,0]=3 67 B8R0.6 COC(=O)NCCCN AT13710 [1,1,0,0,0,0|2,0,0]=4 68 B8R0.7 CC(=O)NCCCCN S12336 [1,1,0,0,0,0|1,0,0]=3 69 B8R0.7 CCCCC#CC(=O)O T71801 [1,1,0,0,0,0|2,0,0]=4 70 B8R0.7 CCCCNCC(=O)O D87235 [1,1,0,0,0,0|2,0,0]=4 71 B8R0.7 CNCCCNC(C)=O C78307 [1,1,0,0,0,0|1,0,0]=3 72 B8R0.7 NC(=O)CCCCCO AC6170 [1,1,0,0,0,0|2,0,0]=4 73 B8R0.7 O=[N+]([O-])OCCCCO F10406 [1,1,0,0,0,0|2,0,0]=4 74 B8R0.8 CC(=O)N(C)CCCN C78500 [1,1,0,0,0,0|2,0,0]=4 75 B8R0.8 CCCC[C@H](C)C(C)C T70746 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.8 CCCC[C@H](N)C(N)=O S11604 [1,1,0,0,0,0|2,0,0]=4 77 B8R0.9 CC(=O)OC[C@@H](O)CO A10893 [1,1,0,0,0,0|1,0,0]=3 78 B8R0.21 CC(C)(C)OCCC=O AT13970 [1,1,0,0,0,0|2,0,0]=4 79 B8R0.23 CC(C)O[C@@H](C)C(=O)O AT22894 [0,1,0,0,1,0|2,0,0]=4 80 B8R0.23 CC(C)[C@@H](N)CN(C)C C78255 [0,1,0,0,1,0|2,0,0]=4 81 B8R0.23 CC(C)[C@@H](N)CN(C)C C78460 [0,1,0,0,1,0|2,0,0]=4 82 B8R0.23 CC(C)[C@@H](N)CN(C)C C78501 [0,1,0,0,1,0|2,0,0]=4 83 B8R0.23 CC(C)[C@@H](O)C[N+](=O)[O-] V10283 [0,1,0,0,1,0|2,0,0]=4 84 B8R0.23 CN(C)C[C@H](N)C(=O)O 51291 [0,1,0,0,1,0|2,0,0]=4 85 B8R0.23 CN(C)C[C@H](N)C(=O)O D75181 [0,1,0,0,1,0|2,0,0]=4 86 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O AC8171 [0,1,0,0,1,0|2,0,0]=4 87 B8R0.29 CC(=O)CSC(C)(C)C F17486 [0,1,0,0,1,0|1,0,0]=3 88 B8R0.29 CC(C)(C)SCC(=O)O AT13960 [0,1,0,0,1,0|2,0,0]=4 89 B8R0.29 CC(C)CCC(C)(C)C T72348 [0,1,0,0,1,0|1,0,1]=4 90 B8R0.29 CN(C)CCC(C)(C)N Y10201 [0,1,0,0,1,0|2,0,0]=4 91 B8R0.29 CP(C)(=O)CCC(=O)O AT13420 [0,1,0,0,1,0|2,0,0]=4 92 B8R0.29 [2H]C([2H])([2H])COC(C)=O D98335 [0,1,0,0,1,0|2,0,0]=4 93 B10R0.60 C[N+](C)(C)CCOC(=O)CBr D86709 [0,2,0,0,0,0|1,0,0]=3 94 B10R0.31 CC(C)(C)C[C@H](N)CC(=O)O N14205 [0,2,0,0,0,0|2,0,0]=4 95 B10R0.70 CC(C)C[C@H](C#N)CC(=O)O 88655 [0,2,0,0,0,0|2,0,0]=4 96 B10R0.70 CC(C)C[C@H](CN)CC(=O)O C14860 [0,2,0,0,0,0|2,0,0]=4 97 B8R1.1 C=C[C@@H]1COC(=O)C1 88424 [1,0,0,1,0,0|0,0,2]=4 98 B8R1.1 CC[C@@H]1CNC(=O)C1 P10810 [1,0,0,1,0,0|1,0,0]=3 99 B8R1.1 CC[C@H]1CCC(=O)C1 W18649 [1,0,0,1,0,0|1,0,0]=3 100 B8R1.1 CC[C@H]1CCC(=O)N1 D72846 [1,0,0,1,0,0|2,0,0]=4 101 B8R1.1 CC[C@H]1COC(=O)N1 W10319 [1,0,0,1,0,0|1,0,0]=3 102 B8R1.1 CN[C@@H]1COC(=O)C1 P12585 [1,0,0,1,0,0|1,0,0]=3 103 B8R1.1 NC[C@H]1COC(=O)N1 P15383 [1,0,0,1,0,0|2,0,0]=4 104 B8R1.1 O=C1CC[C@H](CO)C1 D97067 [1,0,0,1,0,0|2,0,0]=4 105 B8R1.1 O=C1C[C@H](CBr)CN1 AC8640 [1,0,0,1,0,0|2,0,0]=4 106 B8R1.4 CC1CCNC(C)C1 D87679 [1,0,0,1,0,0|1,0,1]=4 107 B8R1.4 CC1CCOS(=O)O1 A12529 [1,0,0,1,0,0|2,0,0]=4 108 B8R1.4 CN1CCCC(=O)C1 C14007 [1,0,0,1,0,0|2,0,0]=4 109 B8R1.4 C[C@@H]1C[C@@H](N)CCO1 D79034 [1,0,0,1,0,0|1,0,1]=4 110 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [1,0,0,1,0,0|2,0,0]=4 111 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [1,0,0,1,0,0|1,0,0]=3 112 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [1,0,0,1,0,0|2,0,0]=4 113 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [1,0,0,1,0,0|2,0,0]=4 114 B8R1.4 O=C1C[C@@H](F)CCN1 P19310 [1,0,0,1,0,0|2,0,0]=4 115 B8R1.7 CC(=O)C1=NCCC1 H10253 [1,0,0,1,0,0|2,0,0]=4 116 B8R1.7 CC(=O)[C@@H]1CCCN1 F13089 [1,0,0,1,0,0|2,0,0]=4 117 B8R1.7 CC(=O)[C@@H]1CCCO1 74204 [1,0,0,1,0,0|2,0,0]=4 118 B8R1.7 CC(=O)[C@H]1CCNC1 78818 [1,0,0,1,0,0|2,0,0]=4 119 B8R1.7 CC(C)C1CCCC1 T72412 [1,0,0,1,0,0|1,0,1]=4 120 B8R1.7 CN(C)C1CC=CC1 F20793 [1,0,0,1,0,0|2,0,0]=4 121 B8R1.7 C[C@H](N)C1CCOC1 79845 [1,0,0,1,0,0|1,0,1]=4 122 B8R1.7 C[C@H](N)C1CCOC1 79846 [1,0,0,1,0,0|1,0,1]=4 123 B8R1.7 C[C@H](N)C1CCOC1 79847 [1,0,0,1,0,0|1,0,1]=4 124 B8R1.7 C[C@H](N)C1CCOC1 79848 [1,0,0,1,0,0|1,0,1]=4 125 B8R1.19 C[C@H]1CCOS1(=O)=O D76949 [1,0,0,1,0,0|2,0,0]=4 126 B8R1.22 I[C@H]1CCCOCC1 55131 [1,0,0,1,0,0|1,0,1]=4 127 B8R1.22 O[C@H]1CCCOCC1 55130 [1,0,0,1,0,0|1,0,1]=4 128 B8R1.34 CC(=O)C=C1CCC1 F20871 [1,0,0,1,0,0|1,0,1]=4 129 B8R1.34 CC(=O)NC1CNC1 33732 [1,0,0,1,0,0|2,0,0]=4 130 B8R1.34 CC(=O)SC1CNC1 P12390 [1,0,0,1,0,0|1,1,0]=4 131 B8R1.34 CC(C)CC1CNC1 E71784 [1,0,0,1,0,0|2,0,0]=4 132 B8R1.34 NC(=O)OC1CNC1 AT23010 [1,0,0,1,0,0|2,0,0]=4 133 B8R1.34 O=C(Cl)CC1CCC1 AT23645 [1,0,0,1,0,0|2,0,0]=4 134 B8R1.35 O=C(Cl)OCC1CC1 C77515 [1,0,0,1,0,0|1,0,0]=3 135 B8R1.43 CCC1CC1C(=O)O AT12378 [1,0,0,1,0,0|2,0,0]=4 136 B8R1.72 CC1(C)CCCNC1 F30179 [1,0,0,1,0,0|2,0,0]=4 137 B8R1.3 C=C1CCC(=O)CC1 57377 [0,0,0,1,1,0|0,0,2]=4 138 B8R1.3 CC1CCN(N)CC1 F13743 [0,0,0,1,1,0|2,0,0]=4 139 B8R1.3 C[C@H]1CC[C@@H](N)CC1 N13044 [0,0,0,1,1,0|1,0,1]=4 140 B8R1.3 C[C@H]1CC[C@H](C)NC1 29624 [0,0,0,1,1,0|1,0,1]=4 141 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [0,0,0,1,1,0|2,0,0]=4 142 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [0,0,0,1,1,0|2,0,0]=4 143 B8R1.3 N[C@H]1CCC(=O)NC1 70845 [0,0,0,1,1,0|2,0,0]=4 144 B8R1.3 O=C1CCC(Br)CC1 C77503 [0,0,0,1,1,0|1,0,0]=3 145 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 37681 [0,0,0,1,1,0|1,0,0]=3 146 B8R1.23 NC1CC(C(=O)O)C1 87717 [0,0,0,1,1,0|2,0,0]=4 147 B8R1.51 CC1(C)CC(=O)CO1 P20320 [0,0,0,1,1,0|1,0,0]=3 148 B8R1.51 CC1(C)CC(=O)CS1 31047 [0,0,0,1,1,0|1,0,0]=3 149 B10R1.54 CC(=O)O[C@@H]1C=C[C@@H](O)C1 F18070 [0,0,0,1,0,1|1,0,1]=4 150 B10R1.54 CC(=O)O[C@@H]1C=C[C@H](O)C1 62221 [0,0,0,1,0,1|1,0,1]=4 151 B10R1.54 CC(=O)O[C@H]1CC[C@H](N)C1 C93262 [0,0,0,1,0,1|1,0,0]=3 152 B10R1.113 CC(=O)N1CCC[C@H](N)C1 C14349 [0,0,0,1,0,1|2,0,0]=4 153 B10R1.113 CC(=O)N1CCC[C@H](O)C1 AB7340 [0,0,0,1,0,1|2,0,0]=4 154 B10R1.113 CC(=O)N1CCC[C@H](O)C1 C16296 [0,0,0,1,0,1|2,0,0]=4 155 B10R1.113 CC(=O)N1CCC[C@H](O)C1 F17732 [0,0,0,1,0,1|2,0,0]=4 156 B10R1.113 CC(C)N1CCCC(=O)C1 62868 [0,0,0,1,0,1|1,0,0]=3 157 B10R1.113 CC(C)[C@@H]1CC(=O)CCN1 70965 [0,0,0,1,0,1|1,0,0]=3 158 B10R1.113 CC1CC(C(=O)O)CCN1 88368 [0,0,0,1,0,1|2,0,0]=4 159 B10R1.113 CC1COCC(C(C)C)N1 F18957 [0,0,0,1,0,1|1,0,1]=4 160 B10R1.113 CN(C)[C@H]1CCCC(=O)C1 D73606 [0,0,0,1,0,1|2,0,0]=4 161 B10R1.113 CN1CCO[C@H](C(=O)O)C1 F17615 [0,0,0,1,0,1|2,0,0]=4 162 B10R1.128 CC1(C)CCN[C@@H]1C(=O)O F30669 [0,0,0,1,0,1|2,0,0]=4 163 B10R1.128 CC1(C)CNC[C@@H]1C(=O)O 27464 [0,0,0,1,0,1|2,0,0]=4 164 B10R1.13 CC(C)[C@H]1C=CC(=O)CC1 AT12689 [0,1,0,1,0,0|1,0,1]=4 165 B10R1.13 C[C@@H]1CC[C@H](C(=O)O)CN1 C90710 [0,1,0,1,0,0|2,0,0]=4 166 B10R1.13 C[C@H]1CC[C@H](C(=O)O)CN1 F18655 [0,1,0,1,0,0|2,0,0]=4 167 B10R1.14 COC(=O)C1CCC(N)C1 F31402 [0,1,0,1,0,0|2,0,0]=4 168 B10R1.14 COC(=O)N1CC[C@H](O)C1 AT22495 [0,1,0,1,0,0|2,0,0]=4 169 B10R1.14 COC(=O)[C@H]1CC[C@H](N)C1 P17296 [0,1,0,1,0,0|2,0,0]=4 170 B10R1.14 COC(=O)[C@H]1CC[C@H](N)C1 S10609 [0,1,0,1,0,0|2,0,0]=4 171 B10R1.31 CC(=O)N1CC[C@H](CO)C1 P19907 [0,1,0,1,0,0|1,0,0]=3 172 B10R1.150 CCC(=O)NC1CC(N)C1 72861 [0,1,0,1,0,0|2,0,0]=4 173 B10R1.171 CC1(C)CCC[C@H](C=O)C1 AT26803 [0,1,0,1,0,0|1,0,1]=4 174 B10R1.350 CC1(CCCC(=O)O)CC1 C15726 [0,1,0,1,0,0|2,0,0]=4 175 B10R1.485 C[C@]1(C#N)CCCC(=O)C1 D77342 [0,1,0,1,0,0|1,0,1]=4 176 B10R1.147 CC1=CC(C)(C)CCC1=O 90811 [0,1,0,1,0,0|2,0,0]=4 177 B10R1.359 CC1(C)CC[C@@H](C(=O)O)N1 AT23798 [0,1,0,1,0,0|2,0,0]=4 178 B10R1.59 CC(C)[C@@H]1NC(=O)C[C@H]1O W16067 [0,1,0,1,0,0|2,0,0]=4 179 B10R1.59 CC(C)[C@@H]1NC(=O)OC1=O AC6137 [0,1,0,1,0,0|1,0,1]=4 180 B10R1.55 CC(C)(C)[C@@H]1CNC(=O)C1 94581 [0,1,0,1,0,0|1,0,0]=3 181 B10R1.55 CC(C)(C)[C@@H]1COC(=O)N1 AT13635 [0,1,0,1,0,0|1,0,0]=3 182 B10R2.14 O=C1CC[C@H](C2CC2)C1 33465 [0,0,0,2,0,0|1,0,0]=3 183 B10R2.178 O=C1CCC2CCC1C2 AT22812 [0,0,0,2,0,0|1,0,0]=3 184 B6R0.2 CC(C)C[C@H](C)N 90224 [0,0,0,0,2,0|1,0,1]=4