0 B5R0.2 C#CCCC#C T72733 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.2 C#CCCOC AC9661 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.2 C=CCCC#N C16042 [0,0,0,0,0,0|1,0,1]=2 3 B5R0.2 C=CCCON S12259 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.2 C=CCNC#N D77561 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.2 CCCCNN AC6660 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.2 CCCCNO AT14838 [0,0,0,0,0,0|1,0,3]=4 7 B5R0.2 CNCCSC D87904 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.2 COCCNN AC7088 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.2 C\C=C\CCN AT22492 [0,0,0,0,0,0|1,0,3]=4 10 B5R0.2 N#CCCCN N13271 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.2 N#CCCNN F20777 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.2 NCCCNN W10659 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.2 NCCCNO AT14843 [0,0,0,0,0,0|2,0,2]=4 14 B5R0.2 NNCCCO W10664 [0,0,0,0,0,0|2,0,2]=4 15 B5R0.2 NOCCCO P16653 [0,0,0,0,0,0|2,0,2]=4 16 B5R0.2 [2H]OCCCC D98922 [0,0,0,0,0,0|2,0,2]=4 17 B5R0.2 [2H]OCCO[2H] D98232 [0,0,0,0,0,0|4,0,0]=4 18 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|0,0,3]=4 19 B4R0.2 C=CCCI C77576 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.2 C=CCCN AT25938 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.2 CNCCS AT25552 [1,0,0,0,0,0|1,1,1]=4 23 B4R0.2 COCCS AT13674 [1,0,0,0,0,0|1,1,1]=4 24 B4R0.2 NCCCI AC8002 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.2 NCCCN T70141 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 NCCCN T70477 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.2 NCCNO AT14839 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.2 O=C\C=N/O F18478 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 O=C\C=N\O F18186 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.2 [2H]OCCC D99167 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.1 C=CCC(=O)NO C91025 [0,1,0,0,0,0|1,0,2]=4 32 B6R0.1 C=CC[C@H](N)CO N11070 [0,1,0,0,0,0|0,0,2]=3 33 B6R0.1 C=CC[C@H](N)CO N11385 [0,1,0,0,0,0|0,0,2]=3 34 B6R0.1 C=CC[C@H](N)CO N15485 [0,1,0,0,0,0|0,0,2]=3 35 B6R0.1 C=CC[C@H](O)CN AT10905 [0,1,0,0,0,0|1,0,1]=3 36 B6R0.1 C=C[C@@H](C)CCC T72328 [0,1,0,0,0,0|1,0,1]=3 37 B6R0.1 C=C[C@@H](O)CC#N F19703 [0,1,0,0,0,0|1,0,1]=3 38 B6R0.4 C=C(C)CCCO 71061 [0,1,0,0,0,0|0,0,2]=3 39 B6R0.4 C=C\C=C/C(=O)O C74528 [0,1,0,0,0,0|0,0,2]=3 40 B6R0.4 C=C\C=C\C(=O)O 35918 [0,1,0,0,0,0|0,0,2]=3 41 B6R0.4 CC#CCC(=O)O AT21835 [0,1,0,0,0,0|0,0,3]=4 42 B6R0.4 CCNCC(=O)O T72729 [0,1,0,0,0,0|1,0,2]=4 43 B6R0.4 CNCCC(N)=O C78256 [0,1,0,0,0,0|1,0,1]=3 44 B6R0.4 COCOC(C)=O D72003 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.4 NC(=O)CCCO AT20755 [0,1,0,0,0,0|1,0,1]=3 46 B6R0.4 NCCCC(=O)O T70552 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.4 NCCCC(N)=O AC5898 [0,1,0,0,0,0|1,0,1]=3 48 B6R0.4 NOCCC(=O)O AT14539 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.4 O=C(Cl)OCCF AT25498 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.4 O=[N+]([O-])CCCO A12344 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.6 C=CCCCC=C T72268 [0,1,0,0,0,0|1,0,0]=2 52 B6R0.6 C=CCSCCN AT25545 [0,1,0,0,0,0|1,0,1]=3 53 B6R0.6 COCCN=C=O D87777 [0,1,0,0,0,0|1,0,2]=4 54 B6R0.6 C\C=C/CCCCl T71143 [0,1,0,0,0,0|1,0,1]=3 55 B6R0.6 O=CNCCCO AC9004 [0,1,0,0,0,0|1,0,1]=3 56 B6R0.6 O=C\C=C\C=C\[O-] 98104 [0,1,0,0,0,0|0,0,2]=3 57 B6R1.1 C1=COCCO1 T71041 [0,0,0,1,0,0|1,0,2]=4 58 B6R1.2 BrC1=CC=NS1 AT21099 [0,0,0,1,0,0|3,0,0]=4 59 B6R1.2 CC1=NSC=C1 AC6637 [0,0,0,1,0,0|3,0,0]=4 60 B6R1.2 ClC1=NSC=C1 F19768 [0,0,0,1,0,0|3,0,0]=4 61 B6R1.2 NC1=CC=CS1 44128 [0,0,0,1,0,0|2,0,1]=4 62 B6R1.2 NC1=CC=CS1 F10359 [0,0,0,1,0,0|2,0,1]=4 63 B6R1.2 NC1=CC=NS1 W16800 [0,0,0,1,0,0|3,0,0]=4 64 B6R1.2 O=C1CCON1 A11072 [0,0,0,1,0,0|2,0,0]=3 65 B6R1.2 O=C1CNCN1 C15062 [0,0,0,1,0,0|2,0,1]=4 66 B3R0.1 CCCN T71779 [2,0,0,0,0,0|1,0,1]=4 67 B3R0.1 NCCI AC7986 [2,0,0,0,0,0|2,0,0]=4 68 B3R0.1 [2H]CCBr D98237 [2,0,0,0,0,0|2,0,0]=4 69 B3R0.1 [2H]OC=O D99054 [2,0,0,0,0,0|2,0,0]=4 70 B3R0.1 [2H]OCC D99756 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.1 C=C(C)CCC D91296 [1,1,0,0,0,0|0,0,1]=3 72 B5R0.1 C=CCC(=C)C T72918 [1,1,0,0,0,0|0,0,1]=3 73 B5R0.1 C=CC[C@H](C)N AT12969 [1,1,0,0,0,0|0,0,1]=3 74 B5R0.1 CC(=O)CCBr D82681 [1,1,0,0,0,0|1,0,0]=3 75 B5R0.1 CNCC(C)=O 72642 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.1 C[S@](=O)CCN AT24516 [1,1,0,0,0,0|2,0,0]=4 77 B5R0.1 C[S@](=O)CCN AT24517 [1,1,0,0,0,0|2,0,0]=4 78 B5R0.1 C[S@](=O)CCO E72546 [1,1,0,0,0,0|2,0,0]=4 79 B5R0.1 N#CCC(=O)Cl 79959 [1,1,0,0,0,0|1,0,1]=4 80 B5R0.1 N=C(N)CCO AT21673 [1,1,0,0,0,0|1,0,1]=4 81 B5R0.1 NCCC(=O)O T70551 [1,1,0,0,0,0|1,0,0]=3 82 B5R0.1 NCCC(N)=O AC6190 [1,1,0,0,0,0|1,0,0]=3 83 B5R0.1 NCC[N+](=O)[O-] AT10581 [1,1,0,0,0,0|2,0,0]=4 84 B5R0.1 NCC[P@H](=O)O S12399 [1,1,0,0,0,0|2,0,0]=4 85 B5R0.1 [2H]C(=O)OCC D98566 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.3 CN(C=O)C=O A11155 [1,1,0,0,0,0|2,0,0]=4 87 B5R0.3 O=C[C@@H](O)CO C15860 [1,1,0,0,0,0|1,0,0]=3 88 B5R0.3 O=C[C@@H](O)CO S10019 [1,1,0,0,0,0|1,0,0]=3 89 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [0,2,0,0,0,0|1,0,1]=4 90 B7R0.2 C[C@H](CCl)CC(=O)Cl AC1923 [0,2,0,0,0,0|1,0,1]=4 91 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [0,2,0,0,0,0|1,0,1]=4 92 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [0,2,0,0,0,0|1,0,1]=4 93 B7R0.3 COC(=O)CCCN 32601 [0,2,0,0,0,0|1,0,1]=4 94 B7R0.3 C\C=C\C[C@@H](C)CC T72110 [0,2,0,0,0,0|1,0,1]=4 95 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,2,0,0,0,0|1,0,1]=4 96 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [0,2,0,0,0,0|0,0,2]=4 97 B7R0.5 CNC[C@H](N)C(=O)O 88602 [0,2,0,0,0,0|1,0,1]=4 98 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [0,2,0,0,0,0|1,0,1]=4 99 B7R0.5 NCC[C@H](F)C(=O)O F19724 [0,2,0,0,0,0|1,0,1]=4 100 B7R0.5 NCC[C@H](N)C(=O)O F10323 [0,2,0,0,0,0|1,0,1]=4 101 B7R0.7 C=CCC(=O)CC=C 89933 [0,2,0,0,0,0|1,0,0]=3 102 B7R0.7 CCS[C@@H](C)CC=O D86335 [0,2,0,0,0,0|0,0,2]=4 103 B7R0.10 O=C[C@@H](O)[C@@H](O)CO T72661 [0,2,0,0,0,0|1,0,1]=4 104 B7R0.11 C=CC(C)(C)CCC T70796 [0,2,0,0,0,0|1,0,1]=4 105 B7R0.11 C=CCC(C)(C)CN 68263 [0,2,0,0,0,0|1,0,1]=4 106 B7R0.11 C=CCC(C)(C)CO 68262 [0,2,0,0,0,0|0,0,2]=4 107 B7R0.11 COCC(C)(C)C=O D84794 [0,2,0,0,0,0|1,0,1]=4 108 B7R0.4 C#CCNCC(=O)O AT20711 [0,2,0,0,0,0|0,0,2]=4 109 B7R0.4 C#CCOCC(=O)O AT18966 [0,2,0,0,0,0|0,0,2]=4 110 B7R0.4 C#CCOCC(N)=O AT20727 [0,2,0,0,0,0|0,0,2]=4 111 B7R0.4 C#CCSCC(=O)O AT18970 [0,2,0,0,0,0|0,0,2]=4 112 B7R0.4 C=C(C)CC\C=C\C T72820 [0,2,0,0,0,0|1,0,0]=3 113 B7R0.4 C=CCOCC(=O)O D77063 [0,2,0,0,0,0|0,0,0]=2 114 B7R0.4 CC(=O)NCCCN AR2174 [0,2,0,0,0,0|1,0,1]=4 115 B7R0.4 CCNCCC(N)=O A11725 [0,2,0,0,0,0|0,0,2]=4 116 B7R0.4 CC\C=C/CC(=O)O F18341 [0,2,0,0,0,0|0,0,2]=4 117 B7R0.4 CNCCCC(N)=O AB11605 [0,2,0,0,0,0|0,0,2]=4 118 B7R0.4 CNCCNC(C)=O C77870 [0,2,0,0,0,0|1,0,1]=4 119 B7R0.4 NC(=O)CCCCBr AC9465 [0,2,0,0,0,0|0,0,2]=4 120 B7R0.4 NC(=O)CCCCCl AC5718 [0,2,0,0,0,0|0,0,2]=4 121 B7R0.4 NCCCCC(N)=O AC3685 [0,2,0,0,0,0|0,0,2]=4 122 B7R0.4 NCCSCC(=O)O AT25571 [0,2,0,0,0,0|1,0,1]=4 123 B7R0.4 O=C(Cl)COCCCl AT18762 [0,2,0,0,0,0|1,0,1]=4 124 B7R0.6 C=C(Br)CCC(=O)O C11119 [0,2,0,0,0,0|0,0,0]=2 125 B7R0.6 C=C(Br)CNC(C)=O AC9658 [0,2,0,0,0,0|1,0,0]=3 126 B7R0.6 CC(=S)NCC(=O)O D92690 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [0,2,0,0,0,0|1,0,1]=4 128 B7R0.8 C=CCCS(=O)(=O)[O-] D76580 [0,2,0,0,0,0|1,0,0]=3 129 B7R0.1 C=CCCCCCCl I11994 [0,2,0,0,0,0|1,0,1]=4 130 B7R0.1 C=CCCCCCO F14745 [0,2,0,0,0,0|0,0,2]=4 131 B7R0.1 C=CC\C=C\CCC T72633 [0,2,0,0,0,0|1,0,1]=4 132 B7R0.1 C\C=C/CCCCC T72919 [0,2,0,0,0,0|1,0,1]=4 133 B7R0.1 O=CCCCCCCl 24359 [0,2,0,0,0,0|0,0,2]=4 134 B5R1.1 C1=CNC=N1 AT25065 [1,0,0,1,0,0|2,0,0]=4 135 B5R1.1 C1=CNC=N1 T71525 [1,0,0,1,0,0|2,0,0]=4 136 B5R1.1 C1=CNC=N1 T72823 [1,0,0,1,0,0|2,0,0]=4 137 B5R1.1 C1=NCCO1 F18129 [1,0,0,1,0,0|1,0,1]=4 138 B5R1.1 C1=NNCC1 F12428 [1,0,0,1,0,0|2,0,0]=4 139 B5R1.2 O=C1CNC1 D87722 [1,0,0,1,0,0|1,0,1]=4 140 B5R1.3 C=CC1CC1 59738 [1,0,0,1,0,0|0,0,1]=3 141 B7R1.2 CN1CCC(=O)C1 64219 [0,1,0,1,0,0|1,0,1]=4 142 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,1,0,1,0,0|1,0,1]=4 143 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,1,0,1,0,0|1,0,1]=4 144 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,1,0,1,0,0|0,0,2]=4 145 B7R1.2 O=C1C=C(O)CN1 F14818 [0,1,0,1,0,0|1,0,0]=3 146 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,1,0,1,0,0|0,0,0]=2 147 B7R1.2 O=C1CCC(=S)N1 N13285 [0,1,0,1,0,0|1,0,0]=3 148 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,1,0,1,0,0|0,0,2]=4 149 B7R1.2 O=C1CNC(=O)S1 C15052 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.2 O=C1NC(=S)CS1 D74680 [0,1,0,1,0,0|2,0,0]=4 152 B7R1.2 S=C1CCC(=S)N1 N13284 [0,1,0,1,0,0|1,1,0]=4 153 B7R1.3 BrC1=CCCNC1 D85784 [0,1,0,1,0,0|1,0,1]=4 154 B7R1.3 C=C1CCCNC1 W15931 [0,1,0,1,0,0|1,0,1]=4 155 B7R1.3 C=C1CCNCC1 33821 [0,1,0,1,0,0|1,0,1]=4 156 B7R1.3 CC1=CCOCC1 F17726 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.3 ClC1=CCCCC1 FD10699 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.3 N[C@@H]1C=CCCC1 AB10372 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.3 N[C@@H]1CC=CCC1 AB8978 [0,1,0,1,0,0|1,0,1]=4 160 B7R1.3 O=C1C=NCN=C1 36727 [0,1,0,1,0,0|1,0,1]=4 161 B7R1.3 OC1=CN=NCC1 S11490 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.4 CC1=C(C)CNC1 AT22666 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.4 C[C@H]1CCNC1=O C74322 [0,1,0,1,0,0|0,0,2]=4 164 B7R1.4 C[C@H]1CNCC1=O F13737 [0,1,0,1,0,0|0,0,2]=4 165 B7R1.4 C[C@H]1COCC1=O AT13358 [0,1,0,1,0,0|0,0,2]=4 166 B7R1.4 N[C@H]1CCOC1=O S11138 [0,1,0,1,0,0|1,0,1]=4 167 B7R1.4 O=C1CCCC1=O AC2232 [0,1,0,1,0,0|0,0,1]=3 168 B7R1.5 C=CC[C@H]1C[C@@H]1O F50023 [0,1,0,1,0,0|0,0,2]=4 169 B7R1.8 N#C[C@H]1CCC1=O 98576 [0,1,0,1,0,0|0,0,2]=4 170 B7R1.10 C=C1CC(C=O)C1 55091 [0,1,0,1,0,0|0,0,0]=2 171 B7R1.10 C=C[C@@H]1CC(=O)N1 AT19037 [0,1,0,1,0,0|0,0,0]=2 172 B7R1.10 CCC1CC(=O)C1 P12513 [0,1,0,1,0,0|0,0,2]=4 173 B7R1.10 NCC1CC(=O)C1 A12025 [0,1,0,1,0,0|1,0,1]=4 174 B7R1.25 CC1(C=O)CCC1 90943 [0,1,0,1,0,0|0,0,2]=4 175 B7R1.12 NC(=O)[C@@H]1C[C@@H]1F CS3444 [0,1,0,1,0,0|1,0,1]=4 176 B7R1.12 NC(=O)[C@H]1C[C@@H]1F CS3447 [0,1,0,1,0,0|1,0,1]=4 177 B7R1.18 NC(=O)C1CNC1 E73179 [0,1,0,1,0,0|1,0,1]=4 178 B7R1.18 NC(=O)C1COC1 D86258 [0,1,0,1,0,0|1,0,1]=4 179 B7R1.20 CC(=O)CC1CC1 N12620 [0,1,0,1,0,0|0,0,2]=4 180 B7R1.24 C1=CCCNCC1 C13802 [0,1,0,1,0,0|1,0,1]=4