0 B7R0.4 C=C(C)CC\C=C\C T72820 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.4 CC(C)CSCCN AT25570 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.4 CC(C)OCCON AT14483 [0,0,0,0,0,0|4,0,0]=4 3 B7R0.4 CN(C)CCCCN V10255 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.4 CN(C)CCN=[N+]=[N-] AC9812 [0,0,0,0,0,0|4,0,0]=4 5 B6R0.4 C#CCCN(C)C AC9551 [1,0,0,0,0,0|2,0,1]=4 6 B6R0.4 CC(C)CCNN AC3937 [1,0,0,0,0,0|2,0,0]=3 7 B6R0.4 CC(C)OCCS AT13760 [1,0,0,0,0,0|1,1,1]=4 8 B6R0.4 CN(C)CCNN W16036 [1,0,0,0,0,0|3,0,0]=4 9 B6R0.4 C[C@H](N)CCCO AT20758 [1,0,0,0,0,0|1,0,2]=4 10 B6R0.4 C[C@H](O)CCC#N F51113 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.4 C[C@H](O)CCCBr A11305 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.4 C[C@H](O)CCCN AT20756 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.6 CCO\C=C\C=O F18326 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.6 COCCN=C=O D87777 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.6 C\C=C/CCCCl T71143 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.6 O=CNCCCO AC9004 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.6 [2H]OCCCCC D99155 [1,0,0,0,0,0|3,0,0]=4 18 B8R0.6 CC[C@H](C)CCCCO T72651 [0,1,0,0,0,0|1,0,2]=4 19 B8R0.7 C#CCOCCN(C)C AT20728 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.8 CCCC[C@H](C)C(C)C T70746 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.9 CC(C)CC[C@H](N)CO AT16865 [0,1,0,0,0,0|1,0,2]=4 22 B8R0.21 CC(C)(C)OCCC=O AT13970 [0,1,0,0,0,0|2,0,0]=3 23 B8R0.28 C=C(C)CCCC(C)C T70747 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.28 CC(=O)CCCC(C)=O AC9369 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.28 CC(=O)CCCN(C)C AC6136 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.28 CC(C)CCOC(=O)Cl AC2336 [0,1,0,0,0,0|0,0,0]=1 27 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [0,1,0,0,0,0|1,0,1]=3 28 B8R0.28 CC(C)C\C=C\C(N)=O 81121 [0,1,0,0,0,0|1,0,1]=3 29 B8R0.28 CN(C)CCCC(=O)O A11102 [0,1,0,0,0,0|2,0,0]=3 30 B8R0.28 CN(C)CCNC(N)=S AT25002 [0,1,0,0,0,0|2,1,0]=4 31 B8R0.28 CN(C)C\C=C\C(N)=O D73436 [0,1,0,0,0,0|2,0,1]=4 32 B8R1.4 CC1CCNC(C)C1 D87679 [0,0,0,1,0,0|2,0,1]=4 33 B8R1.4 CC1CCOS(=O)O1 A12529 [0,0,0,1,0,0|2,0,0]=3 34 B8R1.4 CN1CCC=C(Br)C1 S11379 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.4 CN1CCCC(=O)C1 C14007 [0,0,0,1,0,0|2,0,0]=3 36 B8R1.4 C[C@@H]1C[C@@H](N)CCO1 D79034 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.4 C[C@H]1CC(=O)C=CO1 F50263 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [0,0,0,1,0,0|2,0,0]=3 39 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [0,0,0,1,0,0|1,0,0]=2 40 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [0,0,0,1,0,0|2,0,0]=3 41 B8R1.4 C[C@H]1CNCC(=O)N1 P13905 [0,0,0,1,0,0|3,0,0]=4 42 B8R1.4 N[C@@H]1COCC(=O)C1 F51972 [0,0,0,1,0,0|3,0,0]=4 43 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [0,0,0,1,0,0|2,0,0]=3 44 B8R1.4 O=C1C[C@@H](F)CCN1 P19310 [0,0,0,1,0,0|2,0,0]=3 45 B8R1.7 CC(C)C1CCCC1 T72412 [0,0,0,1,0,0|2,0,1]=4 46 B8R1.7 CC(C)[C@@H]1CCCN1 P10941 [0,0,0,1,0,0|2,0,1]=4 47 B8R1.7 CC(C)[C@@H]1CCCN1 P12433 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.7 CN(C)C1CC=CC1 F20793 [0,0,0,1,0,0|3,0,0]=4 49 B8R1.7 C[C@H](N)C1CCOC1 79845 [0,0,0,1,0,0|2,0,1]=4 50 B8R1.7 C[C@H](N)C1CCOC1 79846 [0,0,0,1,0,0|2,0,1]=4 51 B8R1.7 C[C@H](N)C1CCOC1 79847 [0,0,0,1,0,0|2,0,1]=4 52 B8R1.7 C[C@H](N)C1CCOC1 79848 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.19 CC1(C)CCC[C@@H]1N P20914 [0,0,0,1,0,0|2,0,1]=4 54 B8R1.22 I[C@H]1CCCOCC1 55131 [0,0,0,1,0,0|2,0,1]=4 55 B8R1.22 O[C@H]1CCCOCC1 55130 [0,0,0,1,0,0|2,0,1]=4 56 B8R1.34 CC(C)CC1CNC1 E71784 [0,0,0,1,0,0|3,0,0]=4 57 B8R1.72 CC1(C)CCCCN1 AT24213 [0,0,0,1,0,0|2,0,1]=4 58 B8R1.72 CC1(C)CCCNC1 F30179 [0,0,0,1,0,0|3,0,0]=4 59 B5R0.1 C=CC[C@H](C)N AT12969 [2,0,0,0,0,0|1,0,1]=4 60 B5R0.1 CC(C)CNN AR2531 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.1 CC(C)\C=N\O D77551 [2,0,0,0,0,0|1,0,1]=4 62 B5R0.1 CCC[C@H](C)N N10856 [2,0,0,0,0,0|1,0,1]=4 63 B5R0.1 CCC[C@H](C)N N15476 [2,0,0,0,0,0|1,0,1]=4 64 B5R0.1 CN(C)CCBr F20843 [2,0,0,0,0,0|2,0,0]=4 65 B5R0.1 CONC(C)C AT24926 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.1 C[C@H](N)CCO 83613 [2,0,0,0,0,0|1,0,0]=3 67 B5R0.1 C[C@H](N)CCO 83649 [2,0,0,0,0,0|1,0,0]=3 68 B5R0.1 C[C@H](O)CCN D77181 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 C[C@H](O)CCN D77194 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.1 C[C@H](O)CON AT14481 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.1 C[S@](=O)CCO E72546 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.1 C\C=C/C(C)C T72834 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.2 CCCCNN AC6660 [2,0,0,0,0,0|2,0,0]=4 74 B5R0.2 CCCCNO AT14838 [2,0,0,0,0,0|1,0,1]=4 75 B5R0.2 CCCNOC AT24927 [2,0,0,0,0,0|1,0,1]=4 76 B5R0.2 NOCCCO P16653 [2,0,0,0,0,0|2,0,0]=4 77 B5R0.2 [2H]OCCCC D98922 [2,0,0,0,0,0|1,0,0]=3 78 B7R0.2 CC(C)C[C@H](N)C#N AC6684 [1,1,0,0,0,0|1,0,1]=4 79 B7R0.2 CC(C)C[C@H](N)C#N AC7744 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.3 C\C=C\C[C@@H](C)CC T72110 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.5 CC(C)[C@@H](N)CCO F53378 [1,1,0,0,0,0|0,0,2]=4 82 B7R0.5 CC(C)[C@@H](N)CCO F53539 [1,1,0,0,0,0|0,0,2]=4 83 B7R0.5 CC(C)[C@@H](N)CCO F53816 [1,1,0,0,0,0|0,0,2]=4 84 B7R0.5 CC(C)[C@@H](O)CON AT14521 [1,1,0,0,0,0|1,0,0]=3 85 B7R0.5 COC[C@H](N)C(C)C 71787 [1,1,0,0,0,0|0,0,1]=3 86 B7R0.6 CC(C)CC[C@H](C)N C11213 [1,1,0,0,0,0|1,0,1]=4 87 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [1,1,0,0,0,0|1,0,0]=3 88 B7R0.8 COCCC(C)(C)N D75145 [1,1,0,0,0,0|0,0,1]=3 89 B7R0.8 CONCC(C)(C)C AT24905 [1,1,0,0,0,0|1,0,1]=4 90 B7R0.1 C=CCCCCCCl I11994 [1,1,0,0,0,0|2,0,0]=4 91 B7R0.1 C=CCCCCCO F14745 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.1 C\C=C/CCCCC T72919 [1,1,0,0,0,0|2,0,0]=4 93 B7R0.1 O=CCCCCCCl 24359 [1,1,0,0,0,0|1,0,0]=3 94 B7R0.7 CCS[C@@H](C)CC=O D86335 [1,1,0,0,0,0|2,0,0]=4 95 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52003 [0,2,0,0,0,0|1,0,0]=3 96 B9R0.1 CC[C@H](C)OCCC(C)=O T71083 [0,2,0,0,0,0|2,0,0]=4 97 B9R0.7 CC(C)COC(=O)C(=O)Cl S11943 [0,2,0,0,0,0|2,0,0]=4 98 B9R0.56 CC(=O)SCC[N+](C)(C)C C15407 [0,2,0,0,0,0|1,1,0]=4 99 B9R0.56 C[Si](C)(C)CCOC(=O)Cl S11034 [0,2,0,0,0,0|0,1,0]=3 100 B9R0.56 [2H]C([2H])(C)CCCC(=O)O D98190 [0,2,0,0,0,0|2,0,0]=4 101 B7R1.2 CN1CCC(=O)C1 64219 [1,0,0,1,0,0|1,0,0]=3 102 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [1,0,0,1,0,0|1,0,0]=3 103 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [1,0,0,1,0,0|0,0,0]=2 104 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [1,0,0,1,0,0|1,0,1]=4 105 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [1,0,0,1,0,0|2,0,0]=4 106 B7R1.2 C[C@H]1COC(=O)N1 C77658 [1,0,0,1,0,0|1,0,0]=3 107 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [1,0,0,1,0,0|2,0,0]=4 108 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [1,0,0,1,0,0|2,0,0]=4 109 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [1,0,0,1,0,0|1,0,0]=3 110 B7R1.2 O=C1CC[C@H](F)C1 P11910 [1,0,0,1,0,0|1,0,0]=3 111 B7R1.2 O=C1C[C@H](S)CN1 39278 [1,0,0,1,0,0|2,0,0]=4 112 B7R1.3 C[C@H]1CCCNC1 F14484 [1,0,0,1,0,0|1,0,1]=4 113 B7R1.3 N[C@@H]1CC=CCC1 AB8978 [1,0,0,1,0,0|2,0,0]=4 114 B7R1.5 C=CC[C@H]1C[C@@H]1O F50023 [1,0,0,1,0,0|2,0,0]=4 115 B7R1.10 C=C1CC(C=O)C1 55091 [1,0,0,1,0,0|0,0,2]=4 116 B7R1.10 COC1CC(N)C1 P12017 [1,0,0,1,0,0|1,0,1]=4 117 B7R1.14 C[C@]1(N)CCOC1 AT12753 [1,0,0,1,0,0|1,0,1]=4 118 B7R1.23 CC1(C)C[C@@H]1CN 69322 [1,0,0,1,0,0|1,0,1]=4 119 B7R1.23 CC1(C)C[C@@H]1CN AT12868 [1,0,0,1,0,0|1,0,1]=4 120 B7R1.4 C[C@H]1CCNC1=O C74322 [1,0,0,1,0,0|1,0,0]=3 121 B7R1.4 C[C@H]1CNCC1=O F13737 [1,0,0,1,0,0|2,0,0]=4 122 B7R1.4 C[C@H]1COCC1=O AT13358 [1,0,0,1,0,0|2,0,0]=4 123 B7R1.4 N[C@H]1CCOC1=O S11138 [1,0,0,1,0,0|1,0,0]=3 124 B9R1.13 CC(C)N[C@H]1CCOC1 P12314 [0,1,0,1,0,0|1,0,1]=4 125 B9R1.34 CC1CC(=O)CC(C)N1 F12422 [0,1,0,1,0,0|2,0,0]=4 126 B9R1.34 CC1CC(=O)CC(C)S1 89934 [0,1,0,1,0,0|2,0,0]=4 127 B9R1.34 CC1CC(=O)NC(=O)C1 D73894 [0,1,0,1,0,0|1,0,1]=4 128 B9R1.34 C[C@H]1CC(=O)C[C@@H](C)N1 S11085 [0,1,0,1,0,0|2,0,0]=4 129 B9R1.34 C[C@H]1CC(=O)C[C@H](C)O1 P14538 [0,1,0,1,0,0|2,0,0]=4 130 B9R1.38 CC1(C)NC(=O)OC1=O AC6402 [0,1,0,1,0,0|1,0,1]=4 131 B9R1.38 C[C@@H]1CC(=O)C(C)(C)C1 T72217 [0,1,0,1,0,0|1,0,0]=3 132 B9R1.41 CC(C)[C@@H]1CCNC1=O D72753 [0,1,0,1,0,0|1,0,0]=3 133 B9R1.41 CN(C)[C@H]1CCNC1=O AT19092 [0,1,0,1,0,0|2,0,0]=4 134 B9R1.48 CN1CCCNC(=O)C1 AT20054 [0,1,0,1,0,0|2,0,0]=4 135 B9R1.53 CC(=O)N[C@H]1C[C@H](N)C1 W10919 [0,1,0,1,0,0|2,0,0]=4 136 B9R1.66 CC1(C)CC(=O)CCS1 89936 [0,1,0,1,0,0|2,0,0]=4 137 B9R1.66 CC1(C)CC=CC(=O)C1 F12457 [0,1,0,1,0,0|1,0,1]=4 138 B9R1.66 O=C1CC(F)(F)CCN1 P21020 [0,1,0,1,0,0|2,0,0]=4 139 B9R1.2 CC[C@H]1CC(=O)CCN1 S10989 [0,1,0,1,0,0|2,0,0]=4 140 B9R1.2 CN1CCC[C@H](C=O)C1 I11140 [0,1,0,1,0,0|2,0,0]=4 141 B9R1.202 C[C@]1(CO)CCNC1=O AT19085 [0,1,0,1,0,0|1,0,0]=3 142 B9R1.6 CC(C)[C@@H]1COCCN1 A50783 [0,1,0,1,0,0|1,0,1]=4 143 B9R1.6 CC(C)[C@@H]1COCCN1 F13098 [0,1,0,1,0,0|1,0,1]=4 144 B9R1.6 CC(C)[C@@H]1COCCN1 F19078 [0,1,0,1,0,0|1,0,1]=4 145 B9R1.85 O=C(O)CCNC1CC1 AC5323 [0,1,0,1,0,0|2,0,0]=4 146 B9R1.85 O=C(O)COCC1CC1 12497 [0,1,0,1,0,0|2,0,0]=4 147 B9R1.35 CC(=O)N1CC[C@H](N)C1 C72166 [0,1,0,1,0,0|2,0,0]=4 148 B9R1.35 CC(C)[C@@H]1CC(=O)CN1 94320 [0,1,0,1,0,0|2,0,0]=4 149 B9R1.35 CN1CC[C@H](C(=O)O)C1 P14492 [0,1,0,1,0,0|2,0,0]=4 150 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)N1 AT11433 [0,1,0,1,0,0|2,0,0]=4 151 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 AC1030 [0,1,0,1,0,0|2,0,0]=4 152 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 S11069 [0,1,0,1,0,0|2,0,0]=4 153 B9R1.69 CN1CC[C@H](N)CC1=O P10312 [0,1,0,1,0,0|2,0,0]=4 154 B9R1.69 O=C1C[C@@H](O)[C@@H](O)CN1 81439 [0,1,0,1,0,0|2,0,0]=4 155 B9R1.106 CC1(C)C(=O)NC[C@@H]1N P14864 [0,1,0,1,0,0|1,0,0]=3 156 B9R1.133 CC1(C)OC[C@@H](C=O)O1 F18084 [0,1,0,1,0,0|2,0,0]=4 157 B9R1.138 CN1CCC(C)(C)C1=O F18102 [0,1,0,1,0,0|1,0,0]=3 158 B9R2.39 CC1CC2C=CC1C2 A10533 [0,0,0,2,0,0|2,0,0]=4 159 B9R2.39 O=C1OC2CCC1C2 P17974 [0,0,0,2,0,0|2,0,0]=4 160 B9R2.68 C1=C[C@H]2CC[C@@H](C1)C2 T71364 [0,0,0,2,0,0|2,0,0]=4 161 B9R2.5 O=C1OCCC12CC2 33775 [0,0,0,2,0,0|0,0,0]=2 162 B9R2.36 O=C1CC[C@H]1C2CC2 84016 [0,0,0,2,0,0|1,0,0]=3