0 B6R0.1 C=CCC(=O)NO C91025 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.1 C=C[C@@H](C)CCC T72328 [0,0,0,0,0,0|1,0,3]=4 2 B6R0.1 CCC(=O)N=C=S AT25941 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.1 CCC[C@H](C)CBr S11885 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.1 CCNC(=O)OC C16084 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.1 CCOC(=N)CCl AC8745 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.1 CCOC(=S)SC AC9840 [0,0,0,0,0,0|2,1,0]=3 7 B6R0.1 CC[C@H](N)CCO AT22371 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.1 CC[C@H](N)COC D87652 [0,0,0,0,0,0|2,0,1]=3 9 B6R0.1 CC[C@H](N)COC D87653 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.1 CC[C@H](O)CC#N A50899 [0,0,0,0,0,0|1,0,3]=4 11 B6R0.1 CNC[C@@H](C)CN T70175 [0,0,0,0,0,0|3,0,1]=4 12 B6R0.1 CNC[C@H](O)CO 56523 [0,0,0,0,0,0|2,0,2]=4 13 B6R0.1 CNC[C@H](O)CO 56531 [0,0,0,0,0,0|2,0,2]=4 14 B6R0.1 COCC(=O)CCl D85993 [0,0,0,0,0,0|2,0,0]=2 15 B6R0.1 COCC(=O)OC F53343 [0,0,0,0,0,0|2,0,0]=2 16 B6R0.1 COC[C@@H](C)CO O10176 [0,0,0,0,0,0|3,0,1]=4 17 B6R0.1 COC[C@@H](N)CO 91276 [0,0,0,0,0,0|3,0,1]=4 18 B6R0.1 COC[C@@H](N)CO 91277 [0,0,0,0,0,0|3,0,1]=4 19 B6R0.1 COC[C@@H](N)CO C90595 [0,0,0,0,0,0|3,0,1]=4 20 B6R0.1 COC[C@@H](O)CN 94766 [0,0,0,0,0,0|2,0,2]=4 21 B6R0.1 COC[C@@H](O)CN 98632 [0,0,0,0,0,0|2,0,2]=4 22 B6R0.1 CONC(=O)CCl AT14830 [0,0,0,0,0,0|3,0,0]=3 23 B6R0.1 CSC[C@@H](N)CO 96818 [0,0,0,0,0,0|3,0,1]=4 24 B6R0.1 CSC[C@@H](N)CO 96819 [0,0,0,0,0,0|3,0,1]=4 25 B6R0.1 C[C@H](CN)CCO AT20757 [0,0,0,0,0,0|3,0,1]=4 26 B6R0.1 C[C@H](CO)CCO 96740 [0,0,0,0,0,0|3,0,1]=4 27 B6R0.1 C\C(=C\CO)CO C92111 [0,0,0,0,0,0|3,0,1]=4 28 B6R0.1 NC[C@@H](N)CCO AT20759 [0,0,0,0,0,0|3,0,1]=4 29 B6R0.1 N[C@H](CO)CCO AB10001 [0,0,0,0,0,0|3,0,1]=4 30 B6R0.1 O=C(CCCl)NO AC8818 [0,0,0,0,0,0|3,0,0]=3 31 B6R0.1 O[C@H](CCl)CCCl T70626 [0,0,0,0,0,0|2,0,2]=4 32 B5R0.1 C=C(C)CCC D91296 [1,0,0,0,0,0|1,0,0]=2 33 B5R0.1 C=CCC(=C)C T72918 [1,0,0,0,0,0|1,0,2]=4 34 B5R0.1 CC#CC(C)=O AC8567 [1,0,0,0,0,0|0,0,2]=3 35 B5R0.1 CC(=O)CCBr D82681 [1,0,0,0,0,0|1,0,0]=2 36 B5R0.1 CCC[C@H](C)N N10856 [1,0,0,0,0,0|1,0,1]=3 37 B5R0.1 CCC[C@H](C)N N15476 [1,0,0,0,0,0|1,0,1]=3 38 B5R0.1 CN(C)CCBr F20843 [1,0,0,0,0,0|3,0,0]=4 39 B5R0.1 CNCC(C)=O 72642 [1,0,0,0,0,0|1,0,0]=2 40 B5R0.1 CONC(C)=O AT24901 [1,0,0,0,0,0|2,0,0]=3 41 B5R0.1 CONC(N)=O AT24902 [1,0,0,0,0,0|3,0,0]=4 42 B5R0.1 CSC[C@H](C)N AT10784 [1,0,0,0,0,0|2,0,1]=4 43 B5R0.1 C[C@H](N)CCO 83613 [1,0,0,0,0,0|2,0,1]=4 44 B5R0.1 C[C@H](N)CCO 83649 [1,0,0,0,0,0|2,0,1]=4 45 B5R0.1 C[C@H](O)CCN D77181 [1,0,0,0,0,0|1,0,2]=4 46 B5R0.1 C[C@H](O)CCN D77194 [1,0,0,0,0,0|1,0,2]=4 47 B5R0.1 C[S@](=O)CCN AT24516 [1,0,0,0,0,0|2,0,0]=3 48 B5R0.1 C[S@](=O)CCN AT24517 [1,0,0,0,0,0|2,0,0]=3 49 B5R0.1 C[S@](=O)CCO E72546 [1,0,0,0,0,0|2,0,0]=3 50 B5R0.1 C\C(I)=C/CI AC6903 [1,0,0,0,0,0|2,0,1]=4 51 B5R0.1 N#CCC(=O)Cl 79959 [1,0,0,0,0,0|2,0,1]=4 52 B5R0.1 N=C(N)CCO AT21673 [1,0,0,0,0,0|3,0,0]=4 53 B5R0.1 NCCC(=O)O T70551 [1,0,0,0,0,0|2,0,0]=3 54 B5R0.1 NCCC(N)=O AC6190 [1,0,0,0,0,0|2,0,0]=3 55 B5R0.1 NCC[N+](=O)[O-] AT10581 [1,0,0,0,0,0|3,0,0]=4 56 B5R0.1 NCC[P@H](=O)O S12399 [1,0,0,0,0,0|3,0,0]=4 57 B5R0.1 [2H]C(=O)OCC D98566 [1,0,0,0,0,0|2,0,0]=3 58 B5R0.2 C#CCNCC AT19974 [1,0,0,0,0,0|1,0,2]=4 59 B5R0.2 CC#CCNC AT19972 [1,0,0,0,0,0|1,0,2]=4 60 B5R0.2 CCCC#CI T71796 [1,0,0,0,0,0|1,0,2]=4 61 B5R0.2 CCCCNN AC6660 [1,0,0,0,0,0|2,0,1]=4 62 B5R0.2 CCCCNO AT14838 [1,0,0,0,0,0|2,0,1]=4 63 B5R0.2 CCCNOC AT24927 [1,0,0,0,0,0|2,0,0]=3 64 B5R0.2 CNCCSC D87904 [1,0,0,0,0,0|2,0,1]=4 65 B5R0.2 CONCCO AT24903 [1,0,0,0,0,0|3,0,0]=4 66 B5R0.2 C\C=C\CCN AT22492 [1,0,0,0,0,0|1,0,1]=3 67 B5R0.2 [2H]OCCCC D98922 [1,0,0,0,0,0|2,0,1]=4 68 B5R0.3 C=C(CC)CBr C77504 [1,0,0,0,0,0|2,0,0]=3 69 B5R0.3 C=C(CC)CC D90428 [1,0,0,0,0,0|1,0,0]=2 70 B5R0.3 C=C(SC)SC T70983 [1,0,0,0,0,0|3,0,0]=4 71 B5R0.3 CCC(=O)CCl AT22640 [1,0,0,0,0,0|1,0,0]=2 72 B5R0.3 CCP(Cl)CC A12755 [1,0,0,0,0,0|2,0,0]=3 73 B5R0.3 CC[C@H](C)CBr D86395 [1,0,0,0,0,0|2,0,1]=4 74 B5R0.3 CC[C@H](C)CN 88661 [1,0,0,0,0,0|2,0,1]=4 75 B5R0.3 CC[C@H](C)CO 88660 [1,0,0,0,0,0|2,0,1]=4 76 B5R0.3 CNC(=O)NN A50867 [1,0,0,0,0,0|3,0,0]=4 77 B5R0.3 COC(=N)CCl H10399 [1,0,0,0,0,0|3,0,0]=4 78 B5R0.3 [2H]N(CC)CC D98468 [1,0,0,0,0,0|2,0,0]=3 79 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [0,1,0,0,0,0|1,0,2]=4 80 B7R0.2 CC(C)CC(=O)CN F50535 [0,1,0,0,0,0|1,0,0]=2 81 B7R0.2 COC(=O)CN(C)C F21349 [0,1,0,0,0,0|2,0,0]=3 82 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,1,0,0,0,0|1,0,0]=2 83 B7R0.3 C#CCNC(=O)CBr AT23362 [0,1,0,0,0,0|1,0,2]=4 84 B7R0.3 CC#CC[C@@H](O)CC T72024 [0,1,0,0,0,0|0,0,3]=4 85 B7R0.3 CCC(=O)OCOC D72002 [0,1,0,0,0,0|1,0,0]=2 86 B7R0.3 CCCC[C@H](N)CO D75114 [0,1,0,0,0,0|2,0,1]=4 87 B7R0.3 CCCC[C@H](N)CO H10583 [0,1,0,0,0,0|2,0,1]=4 88 B7R0.3 CCCNC(=O)CN C78397 [0,1,0,0,0,0|1,0,0]=2 89 B7R0.3 CCONC(=O)CN AT14835 [0,1,0,0,0,0|2,0,0]=3 90 B7R0.3 CC[C@H](O)CCC#N F51112 [0,1,0,0,0,0|0,0,3]=4 91 B7R0.3 CNC(=O)NCCO AT23083 [0,1,0,0,0,0|2,0,0]=3 92 B7R0.3 CNC(=O)OCCO AT13707 [0,1,0,0,0,0|2,0,0]=3 93 B7R0.3 CNOCC(=O)OC AT14517 [0,1,0,0,0,0|2,0,0]=3 94 B7R0.3 COC(=N)CCCCl C76486 [0,1,0,0,0,0|2,0,0]=3 95 B7R0.3 COC(=O)CCCN 32601 [0,1,0,0,0,0|1,0,0]=2 96 B7R0.3 COC(=O)NCCN AT13709 [0,1,0,0,0,0|2,0,0]=3 97 B7R0.3 COC(=O)\C=C\CO AT12483 [0,1,0,0,0,0|1,0,2]=4 98 B7R0.3 C\C=C\C[C@@H](C)CC T72110 [0,1,0,0,0,0|1,0,2]=4 99 B7R0.5 CC(C)C(=O)NCO 81303 [0,1,0,0,0,0|2,0,0]=3 100 B7R0.5 CC(C)[C@@H](N)CCO F53378 [0,1,0,0,0,0|2,0,1]=4 101 B7R0.5 CC(C)[C@@H](N)CCO F53539 [0,1,0,0,0,0|2,0,1]=4 102 B7R0.5 CC(C)[C@@H](N)CCO F53816 [0,1,0,0,0,0|2,0,1]=4 103 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,1,0,0,0,0|1,0,1]=3 104 B7R0.5 CCOC(=N)C(C)C W12825 [0,1,0,0,0,0|2,0,0]=3 105 B7R0.5 CN(C)C(=O)CCCl F53638 [0,1,0,0,0,0|2,0,0]=3 106 B7R0.5 CN(C)C(=O)CCN P17578 [0,1,0,0,0,0|2,0,0]=3 107 B7R0.5 CN(C)C(=O)OCCl C77477 [0,1,0,0,0,0|3,0,0]=4 108 B7R0.5 COC[C@H](N)C(C)C 71787 [0,1,0,0,0,0|2,0,1]=4 109 B7R0.5 [C-]#[N+]CC(=O)N(C)C AC8445 [0,1,0,0,0,0|2,0,1]=4 110 B7R0.7 C=CCC(=O)CC=C 89933 [0,1,0,0,0,0|0,0,3]=4 111 B7R0.7 CCC[C@H](N)CCO N15481 [0,1,0,0,0,0|1,0,1]=3 112 B7R0.7 CCC[C@H](N)CCO N15482 [0,1,0,0,0,0|1,0,1]=3 113 B7R0.7 CCOC(=O)C=[N+]=[N-] D87242 [0,1,0,0,0,0|2,0,1]=4 114 B7R0.7 CCOC(=O)CCN F19878 [0,1,0,0,0,0|1,0,0]=2 115 B7R0.7 CCOC(=O)\C=C\[O-] P10114 [0,1,0,0,0,0|1,0,2]=4 116 B7R0.7 CCSC(=O)OCI C77591 [0,1,0,0,0,0|2,0,0]=3 117 B7R0.7 COCC(Br)COC D74902 [0,1,0,0,0,0|2,0,1]=4 118 B7R0.7 COCC(N)COC AT12494 [0,1,0,0,0,0|2,0,1]=4 119 B7R0.7 O=C(CCBr)CCBr 52047 [0,1,0,0,0,0|1,0,0]=2 120 B7R0.10 C=C(CC)C(=O)OC 82635 [0,1,0,0,0,0|1,0,1]=3 121 B7R0.10 CCC(C)C(N)CO D75056 [0,1,0,0,0,0|2,0,1]=4 122 B7R0.10 CNC(=O)[C@@H](N)CO N10757 [0,1,0,0,0,0|2,0,0]=3 123 B7R0.10 COC(=O)[C@@H](Br)CF AT23055 [0,1,0,0,0,0|2,0,0]=3 124 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,1,0,0,0,0|2,0,1]=4 125 B7R0.10 COC(=O)[C@@H](Cl)C=O 89839 [0,1,0,0,0,0|2,0,1]=4 126 B7R0.10 COC(=O)[C@@H](F)CN 94842 [0,1,0,0,0,0|2,0,0]=3 127 B7R0.10 COC(=O)[C@@H](N)CO D87908 [0,1,0,0,0,0|2,0,0]=3 128 B7R0.10 COC(=O)[C@@H](O)CN A11345 [0,1,0,0,0,0|2,0,0]=3 129 B7R0.10 COC(=O)[C@H](C)OC 29231 [0,1,0,0,0,0|2,0,0]=3 130 B7R0.10 [C-]#[N+][C@@H](C)C(=O)OC AC8795 [0,1,0,0,0,0|2,0,1]=4 131 B7R0.11 CCCC(C)(C)CC T71064 [0,1,0,0,0,0|1,0,1]=3 132 B7R0.11 CCOC(C)(C)CC D78478 [0,1,0,0,0,0|2,0,1]=4 133 B7R0.11 CCS(=O)(=O)CCN AT25558 [0,1,0,0,0,0|2,0,0]=3 134 B7R0.11 CNS(=O)(=O)CCN 25850 [0,1,0,0,0,0|3,0,0]=4 135 B7R0.11 CNS(=O)(=O)CCO AT20622 [0,1,0,0,0,0|3,0,0]=4 136 B7R0.12 CCN(CC)CCN 95353 [0,1,0,0,0,0|3,0,0]=4 137 B7R1.1 CCC1CCCC1 T71889 [0,0,0,1,0,0|1,0,1]=3 138 B7R1.1 CC[C@H]1CCCN1 N12693 [0,0,0,1,0,0|1,0,1]=3 139 B7R1.1 CNC1=NCCN1 AT25111 [0,0,0,1,0,0|3,0,0]=4 140 B7R1.1 COC1=NCCN1 D98226 [0,0,0,1,0,0|3,0,0]=4 141 B7R1.1 ClC[C@H]1CCCN1 87778 [0,0,0,1,0,0|2,0,1]=4 142 B7R1.1 ClC[C@H]1CCCN1 D76474 [0,0,0,1,0,0|2,0,1]=4 143 B7R1.1 FC[C@H]1CCCN1 AT24807 [0,0,0,1,0,0|2,0,1]=4 144 B7R1.1 FC[C@H]1CCCN1 P12668 [0,0,0,1,0,0|2,0,1]=4 145 B7R1.1 NC[C@H]1CCCN1 C16283 [0,0,0,1,0,0|2,0,1]=4 146 B7R1.1 NC[C@H]1CCCN1 FD10638 [0,0,0,1,0,0|2,0,1]=4 147 B7R1.1 NC[C@H]1CCCN1 S10708 [0,0,0,1,0,0|2,0,1]=4 148 B7R1.1 OC[C@H]1CCCN1 11147 [0,0,0,1,0,0|2,0,1]=4 149 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,0,0,1,0,0|3,0,0]=4 150 B7R1.2 CC1CC(O)CN1 AT24888 [0,0,0,1,0,0|1,0,2]=4 151 B7R1.2 CC1CNC(C)C1 83923 [0,0,0,1,0,0|2,0,1]=4 152 B7R1.2 CN1CCC(=O)C1 64219 [0,0,0,1,0,0|1,0,0]=2 153 B7R1.2 CN1CC[C@H](N)C1 56133 [0,0,0,1,0,0|2,0,1]=4 154 B7R1.2 CN1CC[C@H](N)C1 AT11189 [0,0,0,1,0,0|2,0,1]=4 155 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,0,0,1,0,0|1,0,0]=2 156 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,0,0,1,0,0|1,0,0]=2 157 B7R1.2 C[C@@H]1C[C@H](F)CN1 73102 [0,0,0,1,0,0|2,0,1]=4 158 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [0,0,0,1,0,0|1,0,1]=3 159 B7R1.2 C[C@H]1CN=C(N)N1 AT25109 [0,0,0,1,0,0|3,0,0]=4 160 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,0,0,1,0,0|2,0,0]=3 161 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,0,0,1,0,0|2,0,0]=3 162 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,0,0,1,0,0|2,0,0]=3 163 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,0,0,1,0,0|2,0,0]=3 164 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,0,0,1,0,0|1,0,0]=2 165 B7R1.2 N[C@H]1CC[C@H](F)C1 C93268 [0,0,0,1,0,0|2,0,1]=4 166 B7R1.2 N[C@H]1CC[C@H](F)C1 C93270 [0,0,0,1,0,0|2,0,1]=4 167 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,0,0,1,0,0|1,0,2]=4 168 B7R1.2 O=C1CCC(=S)N1 N13285 [0,0,0,1,0,0|2,0,1]=4 169 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,0,0,1,0,0|1,0,0]=2 170 B7R1.2 O=C1CN[C@@H](S)S1 T72832 [0,0,0,1,0,0|3,0,0]=4 171 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,0,0,1,0,0|2,0,0]=3 172 B7R1.3 BrC1=CCCNC1 D85784 [0,0,0,1,0,0|2,0,1]=4 173 B7R1.3 Br[C@H]1CCCNC1 C14028 [0,0,0,1,0,0|2,0,1]=4 174 B7R1.3 C=C1CCCNC1 W15931 [0,0,0,1,0,0|2,0,0]=3 175 B7R1.3 C=C1CCNCC1 33821 [0,0,0,1,0,0|2,0,0]=3 176 B7R1.3 CC1=CCOCC1 F17726 [0,0,0,1,0,0|2,0,1]=4 177 B7R1.3 C[C@H]1CCCCN1 N14212 [0,0,0,1,0,0|2,0,1]=4 178 B7R1.3 C[C@H]1CCCNC1 F14484 [0,0,0,1,0,0|2,0,1]=4 179 B7R1.3 ClC1=CCCCC1 FD10699 [0,0,0,1,0,0|1,0,1]=3 180 B7R1.3 NN1CCNCC1 I10257 [0,0,0,1,0,0|3,0,0]=4 181 B7R1.3 NN1CCNCC1 P19252 [0,0,0,1,0,0|3,0,0]=4 182 B7R1.3 N[C@H]1CCCOC1 F31015 [0,0,0,1,0,0|2,0,1]=4 183 B7R1.3 N[C@H]1CCCOC1 P11042 [0,0,0,1,0,0|2,0,1]=4 184 B7R1.3 O=S1CCOCC1 A51207 [0,0,0,1,0,0|2,0,0]=3 185 B7R1.3 S=C1CCCCC1 N16924 [0,0,0,1,0,0|0,1,0]=2 186 B7R1.4 CC1=C(C)CNC1 AT22666 [0,0,0,1,0,0|2,0,1]=4 187 B7R1.4 CC1CNCC1O 72148 [0,0,0,1,0,0|1,0,2]=4 188 B7R1.4 CC1CNCC1O AT22587 [0,0,0,1,0,0|1,0,2]=4 189 B7R1.4 C[C@@H]1CCC[C@@H]1N 97379 [0,0,0,1,0,0|1,0,1]=3 190 B7R1.4 C[C@@H]1CNC[C@@H]1N AT23641 [0,0,0,1,0,0|2,0,1]=4 191 B7R1.4 C[C@@H]1CNC[C@@H]1N F13020 [0,0,0,1,0,0|2,0,1]=4 192 B7R1.4 C[C@@H]1CNC[C@@H]1N F13021 [0,0,0,1,0,0|2,0,1]=4 193 B7R1.4 C[C@H]1CCNC1=O C74322 [0,0,0,1,0,0|1,0,0]=2 194 B7R1.4 C[C@H]1CNCC1=O F13737 [0,0,0,1,0,0|1,0,0]=2 195 B7R1.4 C[C@H]1COCC1=O AT13358 [0,0,0,1,0,0|1,0,0]=2 196 B7R1.4 NC1CCCC1N 77840 [0,0,0,1,0,0|2,0,1]=4 197 B7R1.4 N[C@@H]1CCC[C@@H]1O P12481 [0,0,0,1,0,0|1,0,2]=4 198 B7R1.4 N[C@H]1CCOC1=O S11138 [0,0,0,1,0,0|2,0,0]=3 199 B7R1.4 O=C1CCCC1=O AC2232 [0,0,0,1,0,0|1,0,1]=3 200 B7R1.4 O[C@H]1CCC[C@@H]1O W19719 [0,0,0,1,0,0|1,0,2]=4 201 B7R1.6 NCCN1CCC1 F30399 [0,0,0,1,0,0|3,0,0]=4 202 B7R1.6 OCC[C@H]1CCN1 D76473 [0,0,0,1,0,0|2,0,1]=4 203 B7R1.6 OCC[C@H]1CCN1 F50335 [0,0,0,1,0,0|2,0,1]=4 204 B7R1.8 CN1CC[C@@H]1CN P13167 [0,0,0,1,0,0|3,0,0]=4 205 B7R1.8 CN1CC[C@@H]1CN P13169 [0,0,0,1,0,0|3,0,0]=4 206 B7R1.8 CN1CC[C@@H]1CN P15774 [0,0,0,1,0,0|3,0,0]=4 207 B7R1.8 CN1CC[C@@H]1CN P15856 [0,0,0,1,0,0|3,0,0]=4 208 B7R1.8 N#C[C@H]1CCC1=O 98576 [0,0,0,1,0,0|1,0,1]=3 209 B7R1.8 OC[C@H]1CC[C@@H]1O D79582 [0,0,0,1,0,0|1,0,2]=4 210 B7R1.21 CCCC1(O)CC1 AT11368 [0,0,0,1,0,0|0,0,2]=3 211 B7R1.21 CCOC1(Br)CC1 F53374 [0,0,0,1,0,0|2,0,1]=4 212 B7R1.21 CCOC1(N)CC1 AT19095 [0,0,0,1,0,0|2,0,1]=4 213 B7R1.21 NCCC1(N)CC1 50075 [0,0,0,1,0,0|2,0,1]=4 214 B7R1.21 OCCC1(O)CC1 33693 [0,0,0,1,0,0|1,0,2]=4 215 B7R1.22 CCC(=O)C1CC1 P11281 [0,0,0,1,0,0|0,0,0]=1 216 B7R1.22 NCC(=O)C1CC1 C77542 [0,0,0,1,0,0|1,0,0]=2 217 B7R1.22 NC[C@H](N)C1CC1 I11913 [0,0,0,1,0,0|2,0,1]=4 218 B7R1.22 NC[C@H](N)C1CC1 N10759 [0,0,0,1,0,0|2,0,1]=4 219 B7R1.22 NC[C@H](O)C1CC1 V10284 [0,0,0,1,0,0|1,0,2]=4 220 B7R1.22 N[C@@H](CO)C1CC1 AT25644 [0,0,0,1,0,0|2,0,1]=4 221 B7R1.22 N[C@@H](CO)C1CC1 N11216 [0,0,0,1,0,0|2,0,1]=4 222 B7R1.25 CCC1(N)CNC1 P11231 [0,0,0,1,0,0|2,0,1]=4 223 B7R1.25 CCC1(N)COC1 CS2262 [0,0,0,1,0,0|2,0,1]=4 224 B4R0.1 CC(=O)CN D87844 [2,0,0,0,0,0|1,0,0]=3 225 B4R0.1 CC[13C](=O)O D99417 [2,0,0,0,0,0|1,0,0]=3 226 B4R0.1 CC[C@H](C)N 90231 [2,0,0,0,0,0|1,0,1]=4 227 B4R0.1 CC[C@H](C)N N12286 [2,0,0,0,0,0|1,0,1]=4 228 B4R0.1 CC[C@H](C)N N12342 [2,0,0,0,0,0|1,0,1]=4 229 B4R0.1 NCC(N)=O FD21645 [2,0,0,0,0,0|2,0,0]=4 230 B4R0.1 [15NH2]CC(=O)O 41444 [2,0,0,0,0,0|2,0,0]=4 231 B4R0.1 [2H]C(=O)NC D99232 [2,0,0,0,0,0|2,0,0]=4 232 B4R0.1 [2H]C(=O)OC D99666 [2,0,0,0,0,0|2,0,0]=4 233 B4R0.2 C=C=CCC T72673 [2,0,0,0,0,0|0,0,2]=4 234 B4R0.2 C=CCCI C77576 [2,0,0,0,0,0|1,0,1]=4 235 B4R0.2 C=CCCN AT25938 [2,0,0,0,0,0|1,0,1]=4 236 B4R0.2 CCNCC T70517 [2,0,0,0,0,0|1,0,0]=3 237 B4R0.2 CC\C=C\Br F11593 [2,0,0,0,0,0|1,0,1]=4 238 B4R0.2 CNCCS AT25552 [2,0,0,0,0,0|2,0,0]=4 239 B4R0.2 COCCS AT13674 [2,0,0,0,0,0|2,0,0]=4 240 B4R0.2 NCCCI AC8002 [2,0,0,0,0,0|2,0,0]=4 241 B4R0.2 NCCCN T70141 [2,0,0,0,0,0|2,0,0]=4 242 B4R0.2 NCCCN T70477 [2,0,0,0,0,0|2,0,0]=4 243 B4R0.2 [2H]OCCC D99167 [2,0,0,0,0,0|2,0,0]=4 244 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [1,1,0,0,0,0|2,0,0]=4 245 B6R0.2 CC(C)C[C@H](C)N 90224 [1,1,0,0,0,0|1,0,1]=4 246 B6R0.2 C[C@H](N)CN(C)C AT11417 [1,1,0,0,0,0|2,0,0]=4 247 B6R0.2 C[C@H](N)CN(C)C C78207 [1,1,0,0,0,0|2,0,0]=4 248 B6R0.2 C[C@H](N)CN(C)C C78491 [1,1,0,0,0,0|2,0,0]=4 249 B6R0.3 C=C(CC)C(=O)O 81925 [1,1,0,0,0,0|1,0,1]=4 250 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [1,1,0,0,0,0|1,0,1]=4 251 B6R0.3 CCC(C)C(C)N 78513 [1,1,0,0,0,0|1,0,1]=4 252 B6R0.3 CCC(N)C(C)O N14662 [1,1,0,0,0,0|0,0,2]=4 253 B6R0.3 CC[C@H](N)C(C)C 74049 [1,1,0,0,0,0|1,0,1]=4 254 B6R0.3 CC[C@H](S)C(=O)O F11548 [1,1,0,0,0,0|1,0,0]=3 255 B6R0.3 C[C@@H](CN)C(=O)O 32005 [1,1,0,0,0,0|2,0,0]=4 256 B6R0.3 NC(=O)[C@@H](N)CO D75097 [1,1,0,0,0,0|2,0,0]=4 257 B6R0.3 NC(=O)[C@@H](N)CO D75099 [1,1,0,0,0,0|2,0,0]=4 258 B6R0.3 NC[C@H](F)C(=O)O 94840 [1,1,0,0,0,0|2,0,0]=4 259 B6R0.3 NC[C@H](F)C(=O)O 94844 [1,1,0,0,0,0|2,0,0]=4 260 B6R0.3 NC[C@H](F)C(=O)O 94847 [1,1,0,0,0,0|2,0,0]=4 261 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [1,1,0,0,0,0|2,0,0]=4 262 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [1,1,0,0,0,0|2,0,0]=4 263 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [1,1,0,0,0,0|2,0,0]=4 264 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [1,1,0,0,0,0|2,0,0]=4 265 B6R0.4 C=C(C)CCCO 71061 [1,1,0,0,0,0|1,0,0]=3 266 B6R0.4 CC#CCC(=O)O AT21835 [1,1,0,0,0,0|1,0,1]=4 267 B6R0.4 CCCNC(=S)[S-] I11294 [1,1,0,0,0,0|1,1,0]=4 268 B6R0.4 CCNCC(=O)O T72729 [1,1,0,0,0,0|1,0,0]=3 269 B6R0.4 CCNC[C@H](C)O 91070 [1,1,0,0,0,0|0,0,2]=4 270 B6R0.4 CCONC(C)=O AT24904 [1,1,0,0,0,0|1,0,0]=3 271 B6R0.4 CNCCC(N)=O C78256 [1,1,0,0,0,0|1,0,0]=3 272 B6R0.4 COCOC(C)=O D72003 [1,1,0,0,0,0|1,0,0]=3 273 B6R0.4 C[C@H](N)CCCO AT20758 [1,1,0,0,0,0|1,0,1]=4 274 B6R0.4 C[C@H](O)CCCBr A11305 [1,1,0,0,0,0|0,0,2]=4 275 B6R0.4 C[C@H](O)CCCN AT20756 [1,1,0,0,0,0|0,0,2]=4 276 B6R0.4 NC(=O)CCCO AT20755 [1,1,0,0,0,0|1,0,0]=3 277 B6R0.4 NCCCC(=O)O T70552 [1,1,0,0,0,0|1,0,0]=3 278 B6R0.4 NCCCC(N)=O AC5898 [1,1,0,0,0,0|1,0,0]=3 279 B6R0.4 NOCCC(=O)O AT14539 [1,1,0,0,0,0|2,0,0]=4 280 B6R0.4 O=C(Cl)OCCF AT25498 [1,1,0,0,0,0|2,0,0]=4 281 B6R0.4 O=[N+]([O-])CCCO A12344 [1,1,0,0,0,0|2,0,0]=4 282 B6R0.5 CCCC(C)(C)C D87693 [1,1,0,0,0,0|1,0,1]=4 283 B6R0.5 CCCP(=O)(Cl)Cl F17192 [1,1,0,0,0,0|2,0,0]=4 284 B6R0.5 CCO[P@@](C)(=O)O 88048 [1,1,0,0,0,0|2,0,0]=4 285 B6R0.6 CCNCCSC AT25567 [1,1,0,0,0,0|1,0,0]=3 286 B6R0.6 CCOCCNN AC6859 [1,1,0,0,0,0|2,0,0]=4 287 B6R0.6 CCOCCON AT14482 [1,1,0,0,0,0|2,0,0]=4 288 B6R0.6 CNCCCOC F15969 [1,1,0,0,0,0|1,0,1]=4 289 B6R0.6 COCCCCN C77605 [1,1,0,0,0,0|1,0,1]=4 290 B6R0.6 C\C=C/CCCCl T71143 [1,1,0,0,0,0|0,0,1]=3 291 B6R0.6 ClCCNCCCl AB10357 [1,1,0,0,0,0|2,0,0]=4 292 B6R0.6 NCCOCCF AT12496 [1,1,0,0,0,0|2,0,0]=4 293 B6R0.6 NCCSCCO AT25550 [1,1,0,0,0,0|2,0,0]=4 294 B6R0.6 OCCNCCO AB10274 [1,1,0,0,0,0|2,0,0]=4 295 B6R0.6 OCCOCCI C77657 [1,1,0,0,0,0|2,0,0]=4 296 B6R0.6 [2H]OCCCCC D99155 [1,1,0,0,0,0|1,0,1]=4 297 B6R0.8 CCC(C)(Br)CC F20158 [1,1,0,0,0,0|1,0,1]=4 298 B8R0.5 CC(C)OC(=O)CCS FD10479 [0,2,0,0,0,0|1,0,0]=3 299 B8R0.5 CC(C)OC(=O)OCI D73860 [0,2,0,0,0,0|2,0,0]=4 300 B8R0.5 CCCC(=O)CC(C)C T72726 [0,2,0,0,0,0|0,0,0]=2 301 B8R0.5 CCOC(=O)C[C@H](C)N H11544 [0,2,0,0,0,0|0,0,0]=2 302 B8R0.5 CCOC(=O)C[S+](C)C AT26589 [0,2,0,0,0,0|1,0,0]=3 303 B8R0.16 CCN(CC)C[C@H](C)N C78413 [0,2,0,0,0,0|2,0,0]=4 304 B8R0.16 CCN(CC)C[C@H](C)N C78475 [0,2,0,0,0,0|2,0,0]=4 305 B8R0.19 CCC(C)CC(N)CO AT16871 [0,2,0,0,0,0|1,0,1]=4 306 B8R0.19 CC[C@H](N)CC(=O)OC F16995 [0,2,0,0,0,0|1,0,0]=3 307 B8R0.19 CC[C@H](O)CC(=O)OC C15994 [0,2,0,0,0,0|1,0,0]=3 308 B8R0.19 COC(=O)CC(=O)CBr S11869 [0,2,0,0,0,0|1,0,1]=4 309 B8R0.23 CC(C)CC(=O)C(C)C T70480 [0,2,0,0,0,0|0,0,0]=2 310 B8R0.24 CC[C@H](C)CC(C)(C)C T71897 [0,2,0,0,0,0|1,0,1]=4 311 B8R0.24 COC(=O)CC(C)(C)N C77552 [0,2,0,0,0,0|1,0,0]=3 312 B8R0.1 CCCC[C@H](N)CCO D73273 [0,2,0,0,0,0|1,0,1]=4 313 B8R0.1 CCNC(=O)NCCO AT23087 [0,2,0,0,0,0|1,0,0]=3 314 B8R0.1 CCOC(=O)NCCN AT13715 [0,2,0,0,0,0|1,0,0]=3 315 B8R0.1 CCOC(=O)\C=C\CN 86087 [0,2,0,0,0,0|0,0,2]=4 316 B8R0.3 C#CC[C@H](N)C(=O)OC AT23614 [0,2,0,0,0,0|1,0,1]=4 317 B8R0.3 C#CC[C@H](N)C(=O)OC AT23615 [0,2,0,0,0,0|1,0,1]=4 318 B8R0.3 C#CC[C@H](N)C(=O)OC AT23616 [0,2,0,0,0,0|1,0,1]=4 319 B8R0.3 C#C[C@@H](O)C(=O)OCC T71981 [0,2,0,0,0,0|0,0,2]=4 320 B8R0.3 C=C(CC)C(=O)OCC 97591 [0,2,0,0,0,0|0,0,1]=3 321 B8R0.3 C=C(CCl)C(=O)OCC T70430 [0,2,0,0,0,0|1,0,1]=4 322 B8R0.3 C=CC[C@H](N)C(=O)OC 50495 [0,2,0,0,0,0|1,0,1]=4 323 B8R0.3 CCCC(C)C(C)CC T71461 [0,2,0,0,0,0|1,0,1]=4 324 B8R0.3 CCCC(C)C(N)CO AT16873 [0,2,0,0,0,0|1,0,1]=4 325 B8R0.3 CCC[C@H](N)C(=O)OC F20626 [0,2,0,0,0,0|1,0,0]=3 326 B8R0.3 CCOC(=O)[C@@H](C)CN A10614 [0,2,0,0,0,0|1,0,0]=3 327 B8R0.3 CCOC(=O)[C@@H](C)CO AB7220 [0,2,0,0,0,0|1,0,0]=3 328 B8R0.3 CCOC(=O)[C@@H](Cl)C=N L10141 [0,2,0,0,0,0|1,0,1]=4 329 B8R0.3 CCOC(=O)[C@H](C)NC D87311 [0,2,0,0,0,0|1,0,0]=3 330 B8R0.3 CCOC(=O)[C@H](C)OC 90999 [0,2,0,0,0,0|1,0,0]=3 331 B8R0.3 CCOC(=O)\C(Cl)=N\C AC2255 [0,2,0,0,0,0|1,0,1]=4 332 B8R0.3 COC[C@H](O)C(=O)OC AT24811 [0,2,0,0,0,0|1,0,0]=3 333 B8R0.6 C=CC(=O)NCCCO C77634 [0,2,0,0,0,0|0,0,2]=4 334 B8R0.6 CC[C@H](C)CCCCO T72651 [0,2,0,0,0,0|1,0,1]=4 335 B8R0.6 CNC(=O)OCCCN AT13711 [0,2,0,0,0,0|1,0,0]=3 336 B8R0.6 COC(=O)NCCCN AT13710 [0,2,0,0,0,0|1,0,0]=3 337 B8R0.8 C=C(C)C(=O)OCCBr T70933 [0,2,0,0,0,0|1,0,1]=4 338 B8R0.8 CC(C)C(=O)CCC#N F51230 [0,2,0,0,0,0|0,0,1]=3 339 B8R0.8 CCCCC(=O)[C@H](C)N D78735 [0,2,0,0,0,0|0,0,0]=2 340 B8R0.8 CCCC[C@H](C)C(C)C T70746 [0,2,0,0,0,0|1,0,1]=4 341 B8R0.8 CN(C)C(=O)NCCO AT23088 [0,2,0,0,0,0|2,0,0]=4 342 B8R0.9 C=CC(=O)NC[C@H](C)O AC9846 [0,2,0,0,0,0|0,0,2]=4 343 B8R0.9 CC(C)CNC(=O)CN F21149 [0,2,0,0,0,0|1,0,0]=3 344 B8R0.9 CCC(C)CCC(C)N C14677 [0,2,0,0,0,0|1,0,1]=4 345 B8R0.9 COC(=O)\C=C\C(C)C AC9583 [0,2,0,0,0,0|1,0,1]=4 346 B8R0.9 NCC(=O)NCC(F)F C13780 [0,2,0,0,0,0|2,0,0]=4 347 B8R0.9 [15NH2]CC(=O)CCC(=O)O D98679 [0,2,0,0,0,0|1,0,1]=4 348 B8R0.11 CCN(CC)CCCCl O10993 [0,2,0,0,0,0|2,0,0]=4 349 B8R0.25 CC[N+](C)(C)CCOC T71656 [0,2,0,0,0,0|2,0,0]=4 350 B8R0.25 CNS(=O)(=O)CCCO AT20612 [0,2,0,0,0,0|2,0,0]=4 351 B8R0.25 CNS(=O)(=O)CCOC AT20626 [0,2,0,0,0,0|2,0,0]=4 352 B8R0.12 CC(C)S(=O)(=O)CCN D87832 [0,2,0,0,0,0|2,0,0]=4 353 B8R0.14 CC(C)(C)C(=O)NCO 81302 [0,2,0,0,0,0|2,0,0]=4 354 B8R0.14 CC(C)(F)C(=O)CC#N 88180 [0,2,0,0,0,0|1,0,1]=4 355 B8R0.14 CCCC(=O)C(F)(F)F O10330 [0,2,0,0,0,0|1,0,0]=3 356 B8R0.14 CNCC(=O)C(C)(C)C F50925 [0,2,0,0,0,0|1,0,0]=3 357 B8R0.14 [2H]C([2H])([2H])C(=O)OCC D97996 [0,2,0,0,0,0|2,0,0]=4 358 B8R0.15 CCC[C@H](NC)C(=O)O AT16735 [0,2,0,0,0,0|1,0,1]=4 359 B8R0.15 CCC[C@H](NC)C(=O)O C15224 [0,2,0,0,0,0|1,0,1]=4 360 B8R0.15 CCC[C@H](OC)C(=O)O AC8429 [0,2,0,0,0,0|1,0,1]=4 361 B8R0.15 CCO[C@@H](CC)C(=O)O AC6373 [0,2,0,0,0,0|1,0,1]=4 362 B8R0.22 CCC[C@H](CC)CNN AC5378 [0,2,0,0,0,0|1,0,1]=4 363 B8R0.22 O=NN(CCO)CCO T71599 [0,2,0,0,0,0|2,0,0]=4 364 B8R0.13 C=CC(C)(C)C(=O)CC F51066 [0,2,0,0,0,0|0,0,2]=4 365 B8R0.13 COC(=O)C(F)(F)CBr AT22612 [0,2,0,0,0,0|2,0,0]=4 366 B8R0.13 COC(=O)[C@@](C)(N)CO AT18244 [0,2,0,0,0,0|2,0,0]=4 367 B8R0.31 CCC[N+](C)(CC)CC T70163 [0,2,0,0,0,0|2,0,0]=4 368 B6R1.2 FC1CCCC1 T71800 [1,0,0,1,0,0|1,0,1]=4 369 B6R1.2 O=C1CCON1 A11072 [1,0,0,1,0,0|2,0,0]=4 370 B6R1.2 O=C1CNCN1 C15062 [1,0,0,1,0,0|2,0,0]=4 371 B6R1.5 CC1CC(C)N1 P20516 [1,0,0,1,0,0|1,0,1]=4 372 B6R1.5 C[C@H]1CC(=O)N1 D72859 [1,0,0,1,0,0|1,0,0]=3 373 B6R1.5 C[C@H]1C[C@@H](C)N1 D79633 [1,0,0,1,0,0|1,0,1]=4 374 B6R1.5 NC1CC(=O)C1 D78737 [1,0,0,1,0,0|1,0,0]=3 375 B6R1.8 CC[C@H]1C[C@@H]1N AT11453 [1,0,0,1,0,0|1,0,1]=4 376 B6R1.8 CC[C@H]1C[C@@H]1N AT11457 [1,0,0,1,0,0|1,0,1]=4 377 B6R1.10 O=S1(=O)CCC1 A12652 [1,0,0,1,0,0|2,0,0]=4 378 B6R1.11 C=C(C)[C@@H]1CO1 S11333 [1,0,0,1,0,0|2,0,0]=4 379 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [1,0,0,1,0,0|2,0,0]=4 380 B6R1.1 C1CCNCC1 S11730 [1,0,0,1,0,0|1,0,0]=3 381 B6R1.1 C1CCONC1 P10408 [1,0,0,1,0,0|2,0,0]=4 382 B6R1.1 C1CNCOC1 C72764 [1,0,0,1,0,0|2,0,0]=4 383 B6R1.4 CC1CCC1N W15200 [1,0,0,1,0,0|1,0,1]=4 384 B6R1.4 CC1NCC1O P13360 [1,0,0,1,0,0|2,0,0]=4 385 B6R1.4 CC1OCC1N P20429 [1,0,0,1,0,0|2,0,0]=4 386 B6R1.4 C[C@H]1NC[C@@H]1O AT24512 [1,0,0,1,0,0|2,0,0]=4 387 B6R1.6 ClC[C@H]1CCO1 32069 [1,0,0,1,0,0|2,0,0]=4 388 B8R1.1 C=C[C@@H]1COC(=O)C1 88424 [0,1,0,1,0,0|1,0,1]=4 389 B8R1.1 CCN1CC[C@H](N)C1 P11185 [0,1,0,1,0,0|1,0,1]=4 390 B8R1.1 CCN1CC[C@H](N)C1 P12169 [0,1,0,1,0,0|1,0,1]=4 391 B8R1.1 CCN1CC[C@H](N)C1 P12170 [0,1,0,1,0,0|1,0,1]=4 392 B8R1.1 CC[C@@H]1CNC(=O)C1 P10810 [0,1,0,1,0,0|1,0,0]=3 393 B8R1.1 CC[C@H]1CCC(=O)C1 W18649 [0,1,0,1,0,0|0,0,0]=2 394 B8R1.1 CC[C@H]1CCC(=O)N1 D72846 [0,1,0,1,0,0|0,0,0]=2 395 B8R1.1 CC[C@H]1COC(=O)N1 W10319 [0,1,0,1,0,0|1,0,0]=3 396 B8R1.1 CN1CC[C@H](CCl)C1 AC6371 [0,1,0,1,0,0|2,0,0]=4 397 B8R1.1 CN[C@@H]1COC(=O)C1 P12585 [0,1,0,1,0,0|1,0,0]=3 398 B8R1.1 NCC1CCC(F)C1 D72883 [0,1,0,1,0,0|1,0,1]=4 399 B8R1.1 NC[C@H]1CNC(=O)O1 P12528 [0,1,0,1,0,0|2,0,0]=4 400 B8R1.1 NC[C@H]1COC(=O)N1 P15383 [0,1,0,1,0,0|2,0,0]=4 401 B8R1.1 O=C1CC[C@H](CBr)O1 C12574 [0,1,0,1,0,0|1,0,0]=3 402 B8R1.1 O=C1CC[C@H](CI)N1 AT14276 [0,1,0,1,0,0|1,0,0]=3 403 B8R1.1 O=C1CC[C@H](CO)C1 D97067 [0,1,0,1,0,0|0,0,0]=2 404 B8R1.1 O=C1C[C@H](CBr)CN1 AC8640 [0,1,0,1,0,0|1,0,0]=3 405 B8R1.1 OCC1CCC(F)C1 AT22250 [0,1,0,1,0,0|1,0,1]=4 406 B8R1.4 CC1CCNC(C)C1 D87679 [0,1,0,1,0,0|1,0,1]=4 407 B8R1.4 CC1CCOS(=O)O1 A12529 [0,1,0,1,0,0|2,0,0]=4 408 B8R1.4 CN1CCC=C(Br)C1 S11379 [0,1,0,1,0,0|1,0,1]=4 409 B8R1.4 CN1CCCC(=O)C1 C14007 [0,1,0,1,0,0|0,0,0]=2 410 B8R1.4 CN1CCC[C@H](N)C1 F13063 [0,1,0,1,0,0|1,0,1]=4 411 B8R1.4 CN1CCC[C@H](O)C1 AC6069 [0,1,0,1,0,0|0,0,2]=4 412 B8R1.4 C[C@@H]1C[C@@H](N)CCO1 D79034 [0,1,0,1,0,0|1,0,1]=4 413 B8R1.4 C[C@H]1CC(=O)C=CO1 F50263 [0,1,0,1,0,0|0,0,2]=4 414 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [0,1,0,1,0,0|0,0,0]=2 415 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [0,1,0,1,0,0|0,0,0]=2 416 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [0,1,0,1,0,0|0,0,0]=2 417 B8R1.4 C[C@H]1CCC[C@H](C)N1 P21143 [0,1,0,1,0,0|1,0,1]=4 418 B8R1.4 C[C@H]1CN(C)CCN1 C14012 [0,1,0,1,0,0|2,0,0]=4 419 B8R1.4 C[C@H]1CN(C)CCN1 F12388 [0,1,0,1,0,0|2,0,0]=4 420 B8R1.4 C[C@H]1CN(C)CCN1 P11099 [0,1,0,1,0,0|2,0,0]=4 421 B8R1.4 C[C@H]1CN(C)CCN1 S10064 [0,1,0,1,0,0|2,0,0]=4 422 B8R1.4 C[C@H]1CNCC(=O)N1 P13905 [0,1,0,1,0,0|1,0,0]=3 423 B8R1.4 C[C@H]1CNC[C@@H](O)C1 AT13824 [0,1,0,1,0,0|0,0,2]=4 424 B8R1.4 C[C@H]1C[C@@H](O)CCN1 P12569 [0,1,0,1,0,0|0,0,2]=4 425 B8R1.4 N[C@@H]1COCC(=O)C1 F51972 [0,1,0,1,0,0|1,0,0]=3 426 B8R1.4 N[C@H]1CCC[C@H](O)C1 F11499 [0,1,0,1,0,0|0,0,2]=4 427 B8R1.4 N[C@H]1CCC[C@H](O)C1 P19975 [0,1,0,1,0,0|0,0,2]=4 428 B8R1.4 O=C1C=C(Cl)CCC1 D86029 [0,1,0,1,0,0|0,0,2]=4 429 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [0,1,0,1,0,0|0,0,0]=2 430 B8R1.4 O=C1C[C@@H](F)CCN1 P19310 [0,1,0,1,0,0|1,0,0]=3 431 B8R1.18 CC1=NC(C)C(C)S1 A10763 [0,1,0,1,0,0|2,0,0]=4 432 B8R1.18 CC1CC(=O)OC1C AC8330 [0,1,0,1,0,0|0,0,0]=2 433 B8R1.18 CC1CC(=O)OC1O S10278 [0,1,0,1,0,0|1,0,0]=3 434 B8R1.18 CC1NC(=O)CC1O 94943 [0,1,0,1,0,0|1,0,0]=3 435 B8R1.18 CN1C[C@@H](I)CC1=O D79270 [0,1,0,1,0,0|1,0,0]=3 436 B8R1.18 CN1C[C@@H](N)CC1=O AT19106 [0,1,0,1,0,0|1,0,0]=3 437 B8R1.18 C[C@H]1CC(=O)N(C)C1 F18257 [0,1,0,1,0,0|1,0,0]=3 438 B8R1.34 C[C@H](N)CC1CCC1 55436 [0,1,0,1,0,0|1,0,1]=4 439 B8R1.40 CNC(=S)NC1CC1 AT24986 [0,1,0,1,0,0|1,1,0]=4 440 B8R1.51 CC1(C)CC(=O)CO1 P20320 [0,1,0,1,0,0|1,0,0]=3 441 B8R1.51 CC1(C)CC(=O)CS1 31047 [0,1,0,1,0,0|1,0,0]=3 442 B8R1.51 N[C@H]1CCS(=O)(=O)C1 P10035 [0,1,0,1,0,0|2,0,0]=4 443 B8R1.51 O=S1(=O)CC[C@H](Br)C1 AC8639 [0,1,0,1,0,0|2,0,0]=4 444 B8R1.2 CC[C@H]1CCCCN1 N11156 [0,1,0,1,0,0|1,0,1]=4 445 B8R1.2 CC[C@H]1CNCCO1 D75750 [0,1,0,1,0,0|0,0,2]=4 446 B8R1.2 CC[C@H]1COCCN1 F19074 [0,1,0,1,0,0|1,0,1]=4 447 B8R1.2 CNC1CCCCC1 S12279 [0,1,0,1,0,0|1,0,1]=4 448 B8R1.2 O=CC1CCNCC1 62056 [0,1,0,1,0,0|1,0,1]=4 449 B8R1.2 OCC1=CCCCO1 S11090 [0,1,0,1,0,0|1,0,1]=4 450 B8R1.3 C=C1CCC(=O)CC1 57377 [0,1,0,1,0,0|0,0,1]=3 451 B8R1.3 CC1CCN(N)CC1 F13743 [0,1,0,1,0,0|2,0,0]=4 452 B8R1.3 CN1CCC(Br)CC1 AC6332 [0,1,0,1,0,0|1,0,1]=4 453 B8R1.3 CN1CCC(I)CC1 D97152 [0,1,0,1,0,0|1,0,1]=4 454 B8R1.3 CN1CCC(S)CC1 AT13364 [0,1,0,1,0,0|0,1,1]=4 455 B8R1.3 C[C@H]1CC[C@@H](N)CC1 N13044 [0,1,0,1,0,0|1,0,1]=4 456 B8R1.3 C[C@H]1CC[C@H](C)NC1 29624 [0,1,0,1,0,0|1,0,1]=4 457 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [0,1,0,1,0,0|1,0,0]=3 458 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [0,1,0,1,0,0|1,0,0]=3 459 B8R1.3 N[C@H]1CCC(=O)NC1 70845 [0,1,0,1,0,0|1,0,0]=3 460 B8R1.3 O=C1CCC(Br)CC1 C77503 [0,1,0,1,0,0|0,0,0]=2 461 B8R1.3 OC1CCC(Br)CC1 P19527 [0,1,0,1,0,0|0,0,2]=4 462 B8R1.5 C=C1CCCNC1=O D80229 [0,1,0,1,0,0|0,0,2]=4 463 B8R1.5 CC1CCNCC1O 38881 [0,1,0,1,0,0|0,0,2]=4 464 B8R1.5 CC1COCCC1N F13602 [0,1,0,1,0,0|1,0,1]=4 465 B8R1.5 CC1NCCCC1O W19147 [0,1,0,1,0,0|0,0,2]=4 466 B8R1.5 CN1CCCCC1=O C16744 [0,1,0,1,0,0|1,0,0]=3 467 B8R1.5 CN1CCSCC1=O AT12016 [0,1,0,1,0,0|1,0,0]=3 468 B8R1.5 C[C@@H]1CCNC[C@@H]1O 38884 [0,1,0,1,0,0|0,0,2]=4 469 B8R1.5 C[C@@H]1CNCC[C@@H]1O A11539 [0,1,0,1,0,0|0,0,2]=4 470 B8R1.5 C[C@H]1CCNCC1=O P13522 [0,1,0,1,0,0|0,0,0]=2 471 B8R1.5 C[C@H]1CCNC[C@@H]1O P12384 [0,1,0,1,0,0|0,0,2]=4 472 B8R1.5 C[C@H]1CCNC[C@@H]1O W19323 [0,1,0,1,0,0|0,0,2]=4 473 B8R1.5 C[C@H]1CCOCC1=O F53480 [0,1,0,1,0,0|0,0,0]=2 474 B8R1.5 NC1CCCCC1O F13372 [0,1,0,1,0,0|0,0,2]=4 475 B8R1.5 N[C@@H]1CCCC[C@@H]1F AT23366 [0,1,0,1,0,0|1,0,1]=4 476 B8R1.5 N[C@@H]1CCCC[C@@H]1O F53834 [0,1,0,1,0,0|0,0,2]=4 477 B8R1.5 N[C@H]1CCCNC1=O 51548 [0,1,0,1,0,0|1,0,0]=3 478 B8R1.5 O=C1CCCC=C1I 62778 [0,1,0,1,0,0|0,0,2]=4 479 B8R1.5 O=C1CCNC[C@@H]1Br F13559 [0,1,0,1,0,0|1,0,0]=3 480 B8R1.5 O=C1CCNC[C@@H]1Br F13560 [0,1,0,1,0,0|1,0,0]=3 481 B8R1.5 O=C1CCNC[C@@H]1F P11685 [0,1,0,1,0,0|1,0,0]=3 482 B8R1.10 CNCCC1CCC1 P12905 [0,1,0,1,0,0|1,0,1]=4 483 B8R1.10 CNCC[C@H]1CCN1 F50261 [0,1,0,1,0,0|1,0,1]=4 484 B8R1.10 COCC[C@H]1CCN1 F50258 [0,1,0,1,0,0|1,0,1]=4 485 B8R1.10 COCC[C@H]1CCN1 F50334 [0,1,0,1,0,0|1,0,1]=4 486 B8R1.22 C[C@H]1CCCCCN1 AT22104 [0,1,0,1,0,0|1,0,1]=4 487 B8R1.22 F[C@H]1CCCNCC1 72531 [0,1,0,1,0,0|1,0,1]=4 488 B8R1.22 I[C@H]1CCCOCC1 55131 [0,1,0,1,0,0|1,0,1]=4 489 B8R1.22 N[C@H]1CCCCNC1 F13105 [0,1,0,1,0,0|1,0,1]=4 490 B8R1.22 O[C@H]1CCCCNC1 73004 [0,1,0,1,0,0|0,0,2]=4 491 B8R1.22 O[C@H]1CCCOCC1 55130 [0,1,0,1,0,0|0,0,2]=4 492 B8R1.38 CCC(=O)C1CCC1 F53463 [0,1,0,1,0,0|0,0,0]=2 493 B8R1.38 COC(=O)[C@@H]1CCN1 P19136 [0,1,0,1,0,0|1,0,0]=3 494 B8R1.38 NCC(=O)N1CCC1 C77774 [0,1,0,1,0,0|1,0,0]=3 495 B8R1.41 CCCCC1(O)CC1 AT11369 [0,1,0,1,0,0|0,0,2]=4 496 B8R1.50 CC1C(=O)NCC1O 94942 [0,1,0,1,0,0|1,0,0]=3 497 B8R1.50 CC1CCC(C)C1=O F12414 [0,1,0,1,0,0|0,0,0]=2 498 B8R1.50 CN1CC[C@H](N)C1=O D97088 [0,1,0,1,0,0|1,0,0]=3 499 B8R1.50 CN1CC[C@H](O)C1=O AT18763 [0,1,0,1,0,0|1,0,0]=3 500 B8R1.50 N[C@H]1CCN(O)C1=O 51422 [0,1,0,1,0,0|2,0,0]=4 501 B8R1.7 CC(=O)C1=NCCC1 H10253 [0,1,0,1,0,0|1,0,1]=4 502 B8R1.7 CC(C)C1CCCC1 T72412 [0,1,0,1,0,0|1,0,1]=4 503 B8R1.7 CC(C)[C@@H]1CCCN1 P10941 [0,1,0,1,0,0|1,0,1]=4 504 B8R1.7 CC(C)[C@@H]1CCCN1 P12433 [0,1,0,1,0,0|1,0,1]=4 505 B8R1.7 CC(N)C1CCCO1 D75138 [0,1,0,1,0,0|0,0,2]=4 506 B8R1.7 CC(O)[C@@H]1CCCN1 AT26535 [0,1,0,1,0,0|1,0,1]=4 507 B8R1.7 C[C@H](N)C1CCCC1 79900 [0,1,0,1,0,0|1,0,1]=4 508 B8R1.7 C[C@H](N)C1CCCC1 79901 [0,1,0,1,0,0|1,0,1]=4 509 B8R1.7 C[C@H](N)C1CCCO1 79855 [0,1,0,1,0,0|0,0,2]=4 510 B8R1.7 C[C@H](N)C1CCCO1 79856 [0,1,0,1,0,0|0,0,2]=4 511 B8R1.7 C[C@H](N)C1CCCO1 79857 [0,1,0,1,0,0|0,0,2]=4 512 B8R1.7 C[C@H](N)C1CCCO1 79858 [0,1,0,1,0,0|0,0,2]=4 513 B8R1.19 CC1(C)CCC[C@@H]1N P20914 [0,1,0,1,0,0|1,0,1]=4 514 B8R1.19 C[C@H]1CCOS1(=O)=O D76949 [0,1,0,1,0,0|2,0,0]=4 515 B8R1.24 CC1(C)C(=O)C[C@@H]1O AT20132 [0,1,0,1,0,0|1,0,0]=3 516 B8R1.37 CCOC(=O)[C@@H]1CO1 A10023 [0,1,0,1,0,0|1,0,0]=3 517 B8R1.37 CN(CCN)C1CC1 AT25788 [0,1,0,1,0,0|2,0,0]=4 518 B8R1.37 COC[C@H](N)C1CC1 20488 [0,1,0,1,0,0|1,0,1]=4 519 B8R1.37 COC[C@H](N)C1CC1 70242 [0,1,0,1,0,0|1,0,1]=4 520 B8R1.78 CC(C)C1(N)CCC1 AT20136 [0,1,0,1,0,0|1,0,1]=4 521 B8R1.6 CCC=C1CC(O)C1 AT14798 [0,1,0,1,0,0|1,0,1]=4 522 B8R1.6 CCCN1CC(O)C1 P19017 [0,1,0,1,0,0|2,0,0]=4 523 B8R1.8 CCCC1=NCCO1 T72500 [0,1,0,1,0,0|0,0,1]=3 524 B8R1.8 CCC[C@H]1CCCN1 N12832 [0,1,0,1,0,0|1,0,1]=4 525 B8R1.8 CNCC1CCCC1 A11546 [0,1,0,1,0,0|1,0,1]=4 526 B8R1.8 COC[C@H]1CCCN1 C77885 [0,1,0,1,0,0|1,0,1]=4 527 B8R1.8 NCCC1CCCC1 23497 [0,1,0,1,0,0|1,0,1]=4 528 B8R1.8 NCC[C@H]1CCCO1 AT11471 [0,1,0,1,0,0|0,0,2]=4 529 B8R1.8 OCC[C@H]1CCCO1 56770 [0,1,0,1,0,0|0,0,2]=4 530 B8R1.11 CC[C@H]1CCNC1=O AT18851 [0,1,0,1,0,0|0,0,0]=2 531 B8R1.11 CO[C@H]1CCCC1=O AT25997 [0,1,0,1,0,0|0,0,0]=2 532 B8R1.11 CO[C@H]1CCC[C@@H]1N AT13762 [0,1,0,1,0,0|1,0,1]=4 533 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11485 [0,1,0,1,0,0|0,0,2]=4 534 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11487 [0,1,0,1,0,0|0,0,2]=4 535 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11488 [0,1,0,1,0,0|0,0,2]=4 536 B8R1.11 N[C@H]1CCC[C@H]1CO AT21374 [0,1,0,1,0,0|1,0,1]=4 537 B8R1.66 NC1(CCO)CCC1 89656 [0,1,0,1,0,0|1,0,1]=4 538 B8R1.66 NCCC1(O)CCC1 AT11483 [0,1,0,1,0,0|0,0,2]=4 539 B8R1.72 CC1(N)CCCCC1 W10115 [0,1,0,1,0,0|1,0,1]=4 540 B8R1.72 N=S1(=O)CCCCC1 AT11345 [0,1,0,1,0,0|1,0,0]=3 541 B8R1.72 N=S1(=O)CCNCC1 AT25289 [0,1,0,1,0,0|2,0,0]=4 542 B8R1.72 N=S1(=O)CCOCC1 AT25738 [0,1,0,1,0,0|2,0,0]=4 543 B8R2.34 C1CC2CCC1O2 T72216 [0,0,0,2,0,0|0,0,2]=4 544 B8R2.34 C1CN2CCC1C2 F15254 [0,0,0,2,0,0|2,0,0]=4 545 B8R2.55 C1CNC2(C1)CC2 80414 [0,0,0,2,0,0|1,0,1]=4 546 B8R2.38 O=C1CC[C@@H]2C[C@H]12 97893 [0,0,0,2,0,0|0,0,0]=2 547 B8R2.38 O=C1NC[C@@H]2C[C@H]12 H11212 [0,0,0,2,0,0|1,0,0]=3 548 B8R2.38 O[C@H]1CC[C@@H]2C[C@H]12 D74723 [0,0,0,2,0,0|0,0,2]=4 549 B8R2.2 CC12CCCC1O2 AT16552 [0,0,0,2,0,0|0,0,2]=4 550 B8R2.2 C[C@]12CCCC1O2 F50046 [0,0,0,2,0,0|0,0,2]=4 551 B8R2.1 C1C[C@@H](C2CC2)N1 98109 [0,0,0,2,0,0|1,0,1]=4 552 B8R2.41 NC1(C2CC2)CC1 86361 [0,0,0,2,0,0|1,0,1]=4