0 B6R0.4 C=C(C)CCCO 71061 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.4 CC#CCC(=O)O AT21835 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.4 CC(C)OCCS AT13760 [0,0,0,0,0,0|2,1,1]=4 3 B6R0.4 CCCNC(=S)[S-] I11294 [0,0,0,0,0,0|2,1,0]=3 4 B6R0.4 CCNCC(=O)O T72729 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.4 CCNC[C@H](C)O 91070 [0,0,0,0,0,0|2,0,2]=4 6 B6R0.4 CCONC(C)=O AT24904 [0,0,0,0,0,0|2,0,0]=2 7 B6R0.4 CNCCC(N)=O C78256 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.4 COCOC(C)=O D72003 [0,0,0,0,0,0|1,1,0]=2 9 B6R0.4 C[C@H](N)CCCO AT20758 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.4 C[C@H](O)CCCBr A11305 [0,0,0,0,0,0|2,0,2]=4 11 B6R0.4 C[C@H](O)CCCN AT20756 [0,0,0,0,0,0|2,0,2]=4 12 B6R0.4 NC(=O)CCCO AT20755 [0,0,0,0,0,0|3,0,0]=3 13 B6R0.4 NC(=S)NCCO AT24984 [0,0,0,0,0,0|3,1,0]=4 14 B6R0.4 NCCCC(=O)O T70552 [0,0,0,0,0,0|3,0,0]=3 15 B6R0.4 NCCCC(N)=O AC5898 [0,0,0,0,0,0|3,0,0]=3 16 B6R0.4 NOCCC(=O)O AT14539 [0,0,0,0,0,0|4,0,0]=4 17 B6R0.4 O=C(Cl)OCCF AT25498 [0,0,0,0,0,0|2,1,0]=3 18 B6R0.4 O=[N+]([O-])CCCO A12344 [0,0,0,0,0,0|4,0,0]=4 19 B6R0.4 [2H][C@H](Br)CCCC D99408 [0,0,0,0,0,0|3,0,1]=4 20 B5R0.1 C=C(C)CCC D91296 [1,0,0,0,0,0|1,0,0]=2 21 B5R0.1 C=CCC(=C)C T72918 [1,0,0,0,0,0|1,0,2]=4 22 B5R0.1 CC#CC(C)=O AC8567 [1,0,0,0,0,0|0,0,2]=3 23 B5R0.1 CC(=O)CCBr D82681 [1,0,0,0,0,0|1,0,0]=2 24 B5R0.1 CCC[C@H](C)N N10856 [1,0,0,0,0,0|1,0,1]=3 25 B5R0.1 CCC[C@H](C)N N15476 [1,0,0,0,0,0|1,0,1]=3 26 B5R0.1 CN(C)CCBr F20843 [1,0,0,0,0,0|3,0,0]=4 27 B5R0.1 CNCC(C)=O 72642 [1,0,0,0,0,0|1,0,0]=2 28 B5R0.1 CONC(C)=O AT24901 [1,0,0,0,0,0|2,0,0]=3 29 B5R0.1 CONC(N)=O AT24902 [1,0,0,0,0,0|3,0,0]=4 30 B5R0.1 CSC[C@H](C)N AT10784 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.1 C[C@H](N)CCO 83613 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.1 C[C@H](N)CCO 83649 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.1 C[C@H](O)CCN D77181 [1,0,0,0,0,0|1,0,2]=4 34 B5R0.1 C[C@H](O)CCN D77194 [1,0,0,0,0,0|1,0,2]=4 35 B5R0.1 C[S@](=O)CCN AT24516 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.1 C[S@](=O)CCN AT24517 [1,0,0,0,0,0|2,0,0]=3 37 B5R0.1 C[S@](=O)CCO E72546 [1,0,0,0,0,0|2,0,0]=3 38 B5R0.1 C\C(I)=C/CI AC6903 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.1 N#CCC(=O)Cl 79959 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.1 N=C(N)CCO AT21673 [1,0,0,0,0,0|3,0,0]=4 41 B5R0.1 NCCC(=O)O T70551 [1,0,0,0,0,0|2,0,0]=3 42 B5R0.1 NCCC(N)=O AC6190 [1,0,0,0,0,0|2,0,0]=3 43 B5R0.1 NCC[N+](=O)[O-] AT10581 [1,0,0,0,0,0|3,0,0]=4 44 B5R0.1 NCC[P@H](=O)O S12399 [1,0,0,0,0,0|3,0,0]=4 45 B5R0.1 [2H]C(=O)OCC D98566 [1,0,0,0,0,0|1,1,0]=3 46 B5R0.2 CC#CCNC AT19972 [1,0,0,0,0,0|2,0,1]=4 47 B5R0.2 CCCC#CI T71796 [1,0,0,0,0,0|2,0,1]=4 48 B5R0.2 CCCCNN AC6660 [1,0,0,0,0,0|3,0,0]=4 49 B5R0.2 CCCCNO AT14838 [1,0,0,0,0,0|2,0,1]=4 50 B5R0.2 CCCNOC AT24927 [1,0,0,0,0,0|2,0,0]=3 51 B5R0.2 CNCCSC D87904 [1,0,0,0,0,0|3,0,0]=4 52 B5R0.2 CONCCO AT24903 [1,0,0,0,0,0|3,0,0]=4 53 B5R0.2 C\C=C\CCN AT22492 [1,0,0,0,0,0|2,0,0]=3 54 B5R0.2 [2H]OCCCC D98922 [1,0,0,0,0,0|3,0,0]=4 55 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [0,1,0,0,0,0|2,0,0]=3 56 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [0,1,0,0,0,0|2,0,0]=3 57 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,1,0,0,0,0|2,0,1]=4 58 B7R0.2 C[C@H](CCl)CC(=O)Cl AC1923 [0,1,0,0,0,0|3,0,0]=4 59 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [0,1,0,0,0,0|3,0,0]=4 60 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [0,1,0,0,0,0|3,0,0]=4 61 B7R0.3 C#CCNC(=O)CBr AT23362 [0,1,0,0,0,0|1,0,2]=4 62 B7R0.3 CCC(=O)OCOC D72002 [0,1,0,0,0,0|1,1,0]=3 63 B7R0.3 CCCC[C@H](N)CO D75114 [0,1,0,0,0,0|2,0,1]=4 64 B7R0.3 CCCC[C@H](N)CO H10583 [0,1,0,0,0,0|2,0,1]=4 65 B7R0.3 CCCNC(=O)CN C78397 [0,1,0,0,0,0|1,0,0]=2 66 B7R0.3 CCONC(=O)CN AT14835 [0,1,0,0,0,0|2,0,0]=3 67 B7R0.3 CNC(=O)NCCO AT23083 [0,1,0,0,0,0|2,0,0]=3 68 B7R0.3 CNC(=O)OCCO AT13707 [0,1,0,0,0,0|1,1,0]=3 69 B7R0.3 CNOCC(=O)OC AT14517 [0,1,0,0,0,0|3,0,0]=4 70 B7R0.3 COC(=N)CCCCl C76486 [0,1,0,0,0,0|3,0,0]=4 71 B7R0.3 COC(=O)CCCN 32601 [0,1,0,0,0,0|2,0,0]=3 72 B7R0.3 COC(=O)NCCN AT13709 [0,1,0,0,0,0|2,0,0]=3 73 B7R0.3 COC(=O)\C=C\CO AT12483 [0,1,0,0,0,0|2,0,1]=4 74 B7R0.4 C#CCSCC(=O)O AT18970 [0,1,0,0,0,0|1,0,2]=4 75 B7R0.4 C=C(C)CC\C=C\C T72820 [0,1,0,0,0,0|2,0,1]=4 76 B7R0.4 CC(=O)NCCCN AR2174 [0,1,0,0,0,0|1,0,0]=2 77 B7R0.4 CC(C)CSCCN AT25570 [0,1,0,0,0,0|2,0,1]=4 78 B7R0.4 CCCCCC(N)=S W19000 [0,1,0,0,0,0|2,1,0]=4 79 B7R0.4 CCNCCC(N)=O A11725 [0,1,0,0,0,0|2,0,0]=3 80 B7R0.4 CC\C=C/CC(=O)O F18341 [0,1,0,0,0,0|2,0,1]=4 81 B7R0.4 CN(C)CCCCN V10255 [0,1,0,0,0,0|3,0,0]=4 82 B7R0.4 CNCCCC(N)=O AB11605 [0,1,0,0,0,0|2,0,0]=3 83 B7R0.4 CNCCNC(C)=O C77870 [0,1,0,0,0,0|1,0,0]=2 84 B7R0.4 COCCC[N+](=O)[O-] E70181 [0,1,0,0,0,0|3,0,0]=4 85 B7R0.4 COC\C=C\C(=O)O P17072 [0,1,0,0,0,0|2,0,1]=4 86 B7R0.4 C[S@](=O)CCCCN 13216 [0,1,0,0,0,0|2,0,0]=3 87 B7R0.4 NC(=O)CCCCBr AC9465 [0,1,0,0,0,0|2,0,0]=3 88 B7R0.4 NC(=O)CCCCCl AC5718 [0,1,0,0,0,0|2,0,0]=3 89 B7R0.4 NCCCCC(N)=O AC3685 [0,1,0,0,0,0|2,0,0]=3 90 B7R0.4 NCCSCC(=O)O AT25571 [0,1,0,0,0,0|2,0,0]=3 91 B7R0.4 O=C(Cl)COCCCl AT18762 [0,1,0,0,0,0|2,1,0]=4 92 B7R0.5 CC(=O)N(C)CC#N D84377 [0,1,0,0,0,0|2,0,1]=4 93 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,1,0,0,0,0|2,0,0]=3 94 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,1,0,0,0,0|2,0,0]=3 95 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [0,1,0,0,0,0|2,0,0]=3 96 B7R0.5 CNC[C@H](N)C(=O)O 88602 [0,1,0,0,0,0|3,0,0]=4 97 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [0,1,0,0,0,0|3,0,0]=4 98 B7R0.5 NCC[C@H](F)C(=O)O F19724 [0,1,0,0,0,0|3,0,0]=4 99 B7R0.5 NCC[C@H](N)C(=O)O F10323 [0,1,0,0,0,0|3,0,0]=4 100 B7R0.6 C=C(Br)CNC(C)=O AC9658 [0,1,0,0,0,0|1,0,2]=4 101 B7R0.6 CC(=O)NN=C(C)C C12737 [0,1,0,0,0,0|2,0,1]=4 102 B7R0.6 CC(C)CC[C@H](C)N C11213 [0,1,0,0,0,0|2,0,1]=4 103 B7R0.6 CC(C)OC[C@H](C)O T72421 [0,1,0,0,0,0|1,1,1]=4 104 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [0,1,0,0,0,0|3,0,0]=4 105 B7R0.8 CC(C)(C)SCCBr AT13957 [0,1,0,0,0,0|2,0,1]=4 106 B7R0.8 CC(C)(C)SCCI AT13958 [0,1,0,0,0,0|2,0,1]=4 107 B7R0.8 CC(C)(C)SCCO AT13948 [0,1,0,0,0,0|2,0,1]=4 108 B7R0.8 CC(C)(C)SCCS AT13955 [0,1,0,0,0,0|2,0,1]=4 109 B7R0.8 CCCC[Si](C)(Cl)Cl C15141 [0,1,0,0,0,0|2,1,0]=4 110 B7R0.8 CCCNC(C)(C)C AT13992 [0,1,0,0,0,0|2,0,1]=4 111 B7R0.8 CCCOS(=O)(=O)[O-] A11420 [0,1,0,0,0,0|2,1,0]=4 112 B7R0.8 CS(=O)(=O)NCCN D72874 [0,1,0,0,0,0|3,0,0]=4 113 B7R0.8 CS(=O)(=O)SCCO AT19139 [0,1,0,0,0,0|2,0,0]=3 114 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,0,0,1,0,0|1,0,0]=2 115 B7R1.2 CC1CNC(C)C1 83923 [0,0,0,1,0,0|2,0,1]=4 116 B7R1.2 CN1CCC(=O)C1 64219 [0,0,0,1,0,0|2,0,0]=3 117 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,0,0,1,0,0|1,0,0]=2 118 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,0,0,1,0,0|0,1,0]=2 119 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [0,0,0,1,0,0|2,0,1]=4 120 B7R1.2 C[C@H]1CN=C(N)N1 AT25109 [0,0,0,1,0,0|3,0,0]=4 121 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,0,0,1,0,0|2,0,0]=3 122 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,0,0,1,0,0|1,1,0]=3 123 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,0,0,1,0,0|3,0,0]=4 124 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,0,0,1,0,0|3,0,0]=4 125 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,0,0,1,0,0|2,0,0]=3 126 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,0,0,1,0,0|2,0,1]=4 127 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,0,0,1,0,0|2,0,0]=3 128 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,0,0,1,0,0|2,0,0]=3 129 B7R1.2 O=C1NC(=S)CS1 D74680 [0,0,0,1,0,0|2,0,1]=4 130 B7R1.3 BrC1=CCCNC1 D85784 [0,0,0,1,0,0|3,0,0]=4 131 B7R1.3 C=C1CCCNC1 W15931 [0,0,0,1,0,0|3,0,0]=4 132 B7R1.3 C=C1CCNCC1 33821 [0,0,0,1,0,0|3,0,0]=4 133 B7R1.3 CC1=CCOCC1 F17726 [0,0,0,1,0,0|3,0,0]=4 134 B7R1.3 C[C@H]1CCCCN1 N14212 [0,0,0,1,0,0|2,0,1]=4 135 B7R1.3 C[C@H]1CNCCS1 AT10751 [0,0,0,1,0,0|2,0,1]=4 136 B7R1.3 C[C@H]1CNCCS1 AT25278 [0,0,0,1,0,0|2,0,1]=4 137 B7R1.3 ClC1=CCCCC1 FD10699 [0,0,0,1,0,0|2,0,0]=3 138 B7R1.3 O=S1CCOCC1 A51207 [0,0,0,1,0,0|3,0,0]=4 139 B7R1.3 S=C1CCCCC1 N16924 [0,0,0,1,0,0|1,1,0]=3 140 B7R1.10 C=C[C@@H]1CC(=O)N1 AT19037 [0,0,0,1,0,0|1,0,2]=4 141 B7R1.10 CCC1CC(=O)C1 P12513 [0,0,0,1,0,0|1,0,0]=2 142 B7R1.10 NCC1CC(=O)C1 A12025 [0,0,0,1,0,0|2,0,0]=3 143 B7R1.12 NC(=O)[C@@H]1C[C@@H]1F CS3444 [0,0,0,1,0,0|3,0,0]=4 144 B7R1.12 NC(=O)[C@H]1C[C@@H]1F CS3447 [0,0,0,1,0,0|3,0,0]=4 145 B7R1.14 CC1(N)CCCC1 F50575 [0,0,0,1,0,0|2,0,1]=4 146 B7R1.18 C[C@H](N)C1CCC1 32380 [0,0,0,1,0,0|2,0,1]=4 147 B7R1.18 C[C@H](N)C1CCC1 93059 [0,0,0,1,0,0|2,0,1]=4 148 B7R1.18 C[C@H](N)C1CCC1 93061 [0,0,0,1,0,0|2,0,1]=4 149 B7R1.18 NC(=O)C1CNC1 E73179 [0,0,0,1,0,0|3,0,0]=4 150 B7R1.18 NC(=O)C1COC1 D86258 [0,0,0,1,0,0|3,0,0]=4 151 B7R1.18 NC(=S)C1CCC1 N12939 [0,0,0,1,0,0|2,1,0]=4 152 B7R1.18 NC(=S)N1CCC1 AT24983 [0,0,0,1,0,0|2,1,0]=4 153 B7R1.20 CC(=O)CC1CC1 N12620 [0,0,0,1,0,0|1,0,0]=2 154 B7R1.20 CC(C)NC1CC1 AT12484 [0,0,0,1,0,0|2,0,1]=4 155 B7R1.20 N=C(N)NC1CC1 W18732 [0,0,0,1,0,0|3,0,0]=4 156 B7R1.20 NC(N)=NC1CC1 D86252 [0,0,0,1,0,0|3,0,0]=4 157 B4R0.1 CC(=O)CN D87844 [2,0,0,0,0,0|1,0,0]=3 158 B4R0.1 CC[13C](=O)O D99417 [2,0,0,0,0,0|1,0,0]=3 159 B4R0.1 CC[C@H](C)N 90231 [2,0,0,0,0,0|1,0,1]=4 160 B4R0.1 CC[C@H](C)N N12286 [2,0,0,0,0,0|1,0,1]=4 161 B4R0.1 CC[C@H](C)N N12342 [2,0,0,0,0,0|1,0,1]=4 162 B4R0.1 NCC(N)=O FD21645 [2,0,0,0,0,0|2,0,0]=4 163 B4R0.1 [15NH2]CC(=O)O 41444 [2,0,0,0,0,0|2,0,0]=4 164 B4R0.1 [2H]C(=O)NC D99232 [2,0,0,0,0,0|2,0,0]=4 165 B4R0.1 [2H]C(=O)OC D99666 [2,0,0,0,0,0|1,1,0]=4 166 B4R0.2 C#CCSC AT19944 [2,0,0,0,0,0|0,0,2]=4 167 B4R0.2 C=C=CCC T72673 [2,0,0,0,0,0|1,0,1]=4 168 B4R0.2 C=CCCI C77576 [2,0,0,0,0,0|1,0,1]=4 169 B4R0.2 C=CCCN AT25938 [2,0,0,0,0,0|1,0,1]=4 170 B4R0.2 CCNCC T70517 [2,0,0,0,0,0|1,0,1]=4 171 B4R0.2 CC\C=C\Br F11593 [2,0,0,0,0,0|1,0,1]=4 172 B4R0.2 CNCCS AT25552 [2,0,0,0,0,0|2,0,0]=4 173 B4R0.2 COCCS AT13674 [2,0,0,0,0,0|1,1,0]=4 174 B4R0.2 [2H]OCCC D99167 [2,0,0,0,0,0|1,1,0]=4 175 B6R0.1 C=C[C@@H](C)CCC T72328 [1,1,0,0,0,0|1,0,1]=4 176 B6R0.1 CCC[C@H](C)CBr S11885 [1,1,0,0,0,0|1,0,1]=4 177 B6R0.1 CCNC(=O)OC C16084 [1,1,0,0,0,0|1,0,0]=3 178 B6R0.1 CCOC(=N)CCl AC8745 [1,1,0,0,0,0|1,1,0]=4 179 B6R0.1 CCOC(=S)SC AC9840 [1,1,0,0,0,0|0,2,0]=4 180 B6R0.1 COCC(=O)CCl D85993 [1,1,0,0,0,0|1,0,0]=3 181 B6R0.1 COCC(=O)OC F53343 [1,1,0,0,0,0|1,0,0]=3 182 B6R0.1 CONC(=O)CCl AT14830 [1,1,0,0,0,0|2,0,0]=4 183 B6R0.1 O=C(CCCl)NO AC8818 [1,1,0,0,0,0|2,0,0]=4 184 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [1,1,0,0,0,0|2,0,0]=4 185 B6R0.2 CC(C)C[C@H](C)N 90224 [1,1,0,0,0,0|1,0,1]=4 186 B6R0.2 C[C@H](N)CN(C)C AT11417 [1,1,0,0,0,0|2,0,0]=4 187 B6R0.2 C[C@H](N)CN(C)C C78207 [1,1,0,0,0,0|2,0,0]=4 188 B6R0.2 C[C@H](N)CN(C)C C78491 [1,1,0,0,0,0|2,0,0]=4 189 B6R0.3 C=C(CC)C(=O)O 81925 [1,1,0,0,0,0|1,0,1]=4 190 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [1,1,0,0,0,0|1,0,1]=4 191 B6R0.3 CCC(C)C(C)N 78513 [1,1,0,0,0,0|1,0,1]=4 192 B6R0.3 CCC(N)C(C)O N14662 [1,1,0,0,0,0|0,0,2]=4 193 B6R0.3 CC[C@H](N)C(C)C 74049 [1,1,0,0,0,0|1,0,1]=4 194 B6R0.3 CC[C@H](S)C(=O)O F11548 [1,1,0,0,0,0|1,0,0]=3 195 B6R0.3 C[C@@H](CN)C(=O)O 32005 [1,1,0,0,0,0|2,0,0]=4 196 B6R0.3 NC(=O)[C@@H](N)CO D75097 [1,1,0,0,0,0|2,0,0]=4 197 B6R0.3 NC(=O)[C@@H](N)CO D75099 [1,1,0,0,0,0|2,0,0]=4 198 B6R0.3 NC[C@H](F)C(=O)O 94840 [1,1,0,0,0,0|2,0,0]=4 199 B6R0.3 NC[C@H](F)C(=O)O 94844 [1,1,0,0,0,0|2,0,0]=4 200 B6R0.3 NC[C@H](F)C(=O)O 94847 [1,1,0,0,0,0|2,0,0]=4 201 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [1,1,0,0,0,0|2,0,0]=4 202 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [1,1,0,0,0,0|2,0,0]=4 203 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [1,1,0,0,0,0|2,0,0]=4 204 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [1,1,0,0,0,0|2,0,0]=4 205 B6R0.5 CCCC(C)(C)C D87693 [1,1,0,0,0,0|1,0,1]=4 206 B6R0.5 CCCP(=O)(Cl)Cl F17192 [1,1,0,0,0,0|2,0,0]=4 207 B6R0.5 CCO[P@@](C)(=O)O 88048 [1,1,0,0,0,0|1,1,0]=4 208 B6R0.6 C=CCSCCN AT25545 [1,1,0,0,0,0|1,0,1]=4 209 B6R0.6 CCNCCSC AT25567 [1,1,0,0,0,0|1,0,1]=4 210 B6R0.6 CCO\C=C\C=O F18326 [1,1,0,0,0,0|1,0,1]=4 211 B6R0.6 CNCCCOC F15969 [1,1,0,0,0,0|2,0,0]=4 212 B6R0.6 COCCCCN C77605 [1,1,0,0,0,0|2,0,0]=4 213 B6R0.6 COCCN=C=O D87777 [1,1,0,0,0,0|1,0,1]=4 214 B6R0.6 C\C=C/CCCCl T71143 [1,1,0,0,0,0|1,0,0]=3 215 B6R0.6 NCCSCCO AT25550 [1,1,0,0,0,0|1,0,1]=4 216 B6R0.6 O=CNCCCO AC9004 [1,1,0,0,0,0|1,0,0]=3 217 B8R0.2 CC[C@@H](C)[C@H](Br)C(=O)O 60005 [0,2,0,0,0,0|2,0,0]=4 218 B8R0.2 CC[C@H](C)[C@H](Cl)C(=O)O T70778 [0,2,0,0,0,0|2,0,0]=4 219 B8R0.5 CCC[C@H](C)OC(C)=O 73904 [0,2,0,0,0,0|0,1,0]=3 220 B8R0.5 CCC[C@H](N)CC(=O)O N15479 [0,2,0,0,0,0|2,0,0]=4 221 B8R0.5 CCC[C@H](N)CC(=O)O N15480 [0,2,0,0,0,0|2,0,0]=4 222 B8R0.19 CC[C@H](N)CC(=O)OC F16995 [0,2,0,0,0,0|1,0,0]=3 223 B8R0.19 CC[C@H](O)CC(=O)OC C15994 [0,2,0,0,0,0|1,0,0]=3 224 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O AC8171 [0,2,0,0,0,0|2,0,0]=4 225 B8R0.34 [2H]C([2H])(CC)CC(=O)O D98646 [0,2,0,0,0,0|2,0,0]=4 226 B8R0.1 CCNC(=O)NCCO AT23087 [0,2,0,0,0,0|2,0,0]=4 227 B8R0.1 CCOC(=O)NCCN AT13715 [0,2,0,0,0,0|2,0,0]=4 228 B8R0.3 CCC[C@H](N)C(=O)OC F20626 [0,2,0,0,0,0|1,0,0]=3 229 B8R0.3 COC[C@H](O)C(=O)OC AT24811 [0,2,0,0,0,0|2,0,0]=4 230 B8R0.6 C=CC(=O)NCCCO C77634 [0,2,0,0,0,0|1,0,1]=4 231 B8R0.6 CNC(=O)OCCCN AT13711 [0,2,0,0,0,0|0,1,0]=3 232 B8R0.6 COC(=O)NCCCN AT13710 [0,2,0,0,0,0|1,0,0]=3 233 B8R0.8 C=C(C)C(=O)OCCBr T70933 [0,2,0,0,0,0|1,1,0]=4 234 B8R0.8 CC(=O)N(C)CCCN C78500 [0,2,0,0,0,0|1,0,0]=3 235 B8R0.8 CCCCC(=O)[C@H](C)N D78735 [0,2,0,0,0,0|1,0,0]=3 236 B8R0.8 CCCC[C@H](N)C(N)=O S11604 [0,2,0,0,0,0|2,0,0]=4 237 B8R0.8 CCOC[C@H](N)C(=O)O AT12801 [0,2,0,0,0,0|2,0,0]=4 238 B8R0.8 CN(C)C(=O)NCCO AT23088 [0,2,0,0,0,0|2,0,0]=4 239 B8R0.9 C=CC(=O)NC[C@H](C)O AC9846 [0,2,0,0,0,0|1,0,1]=4 240 B8R0.9 CC(=O)OC[C@@H](O)CO A10893 [0,2,0,0,0,0|0,1,0]=3 241 B8R0.9 CC(C)CNC(=O)CN F21149 [0,2,0,0,0,0|1,0,0]=3 242 B8R0.9 COC(=O)\C=C\C(C)C AC9583 [0,2,0,0,0,0|1,0,1]=4 243 B8R0.9 NCC(=O)NCC(F)F C13780 [0,2,0,0,0,0|2,0,0]=4 244 B8R0.7 CC(=O)NCCCCN S12336 [0,2,0,0,0,0|1,0,0]=3 245 B8R0.7 CCCCC#CC(=O)O T71801 [0,2,0,0,0,0|2,0,0]=4 246 B8R0.7 CCCCNCC(=O)O D87235 [0,2,0,0,0,0|2,0,0]=4 247 B8R0.7 CNCCCNC(C)=O C78307 [0,2,0,0,0,0|1,0,0]=3 248 B8R0.7 NC(=O)CCCCCO AC6170 [0,2,0,0,0,0|2,0,0]=4 249 B8R0.7 O=C(O)CCOCCBr C70446 [0,2,0,0,0,0|2,0,0]=4 250 B8R0.7 O=C(O)CCOCCO C70447 [0,2,0,0,0,0|2,0,0]=4 251 B8R0.21 CS(=O)(=O)CCCCN AT13641 [0,2,0,0,0,0|2,0,0]=4 252 B8R0.28 C=C(C)CCCC(C)C T70747 [0,2,0,0,0,0|2,0,0]=4 253 B8R0.28 CC(=O)CCCC(C)=O AC9369 [0,2,0,0,0,0|1,0,0]=3 254 B8R0.28 CC(=O)CCCN(C)C AC6136 [0,2,0,0,0,0|1,0,0]=3 255 B8R0.28 CC(C)CCOC(=O)Cl AC2336 [0,2,0,0,0,0|1,1,0]=4 256 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [0,2,0,0,0,0|2,0,0]=4 257 B8R0.28 CC(C)C\C=C\C(N)=O 81121 [0,2,0,0,0,0|2,0,0]=4 258 B8R0.28 CN(C)CCCC(=O)O A11102 [0,2,0,0,0,0|2,0,0]=4 259 B8R0.12 CCCC(F)(F)C(=O)O AT13009 [0,2,0,0,0,0|2,0,0]=4 260 B8R0.12 CCC[C@](C)(N)C(=O)O AT19771 [0,2,0,0,0,0|2,0,0]=4 261 B8R0.12 CCC[C@](C)(N)C(=O)O D78558 [0,2,0,0,0,0|2,0,0]=4 262 B8R0.12 [2H]C([2H])(CCC)C(=O)O D98364 [0,2,0,0,0,0|2,0,0]=4 263 B8R0.15 CCC[C@H](NC)C(=O)O AT16735 [0,2,0,0,0,0|2,0,0]=4 264 B8R0.15 CCC[C@H](NC)C(=O)O C15224 [0,2,0,0,0,0|2,0,0]=4 265 B8R0.15 CCC[C@H](OC)C(=O)O AC8429 [0,2,0,0,0,0|2,0,0]=4 266 B8R0.29 CC(=O)CSC(C)(C)C F17486 [0,2,0,0,0,0|2,0,0]=4 267 B8R0.29 [2H]C([2H])([2H])COC(C)=O D98335 [0,2,0,0,0,0|1,1,0]=4 268 B6R1.2 FC1CCCC1 T71800 [1,0,0,1,0,0|1,0,1]=4 269 B6R1.2 O=C1CCON1 A11072 [1,0,0,1,0,0|2,0,0]=4 270 B6R1.2 O=C1CNCN1 C15062 [1,0,0,1,0,0|2,0,0]=4 271 B6R1.5 CC1CC(C)N1 P20516 [1,0,0,1,0,0|1,0,1]=4 272 B6R1.5 C[C@H]1CC(=O)N1 D72859 [1,0,0,1,0,0|1,0,0]=3 273 B6R1.5 C[C@H]1C[C@@H](C)N1 D79633 [1,0,0,1,0,0|1,0,1]=4 274 B6R1.5 NC1CC(=O)C1 D78737 [1,0,0,1,0,0|1,0,0]=3 275 B6R1.8 CC[C@H]1C[C@@H]1N AT11453 [1,0,0,1,0,0|1,0,1]=4 276 B6R1.8 CC[C@H]1C[C@@H]1N AT11457 [1,0,0,1,0,0|1,0,1]=4 277 B6R1.10 O=S1(=O)CCC1 A12652 [1,0,0,1,0,0|2,0,0]=4 278 B6R1.11 C=C(C)[C@@H]1CO1 S11333 [1,0,0,1,0,0|2,0,0]=4 279 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [1,0,0,1,0,0|2,0,0]=4 280 B6R1.1 C1CCNCC1 S11730 [1,0,0,1,0,0|1,0,1]=4 281 B6R1.1 C1CCONC1 P10408 [1,0,0,1,0,0|1,1,0]=4 282 B8R1.1 C=C[C@@H]1COC(=O)C1 88424 [0,1,0,1,0,0|0,1,1]=4 283 B8R1.1 CC[C@@H]1CNC(=O)C1 P10810 [0,1,0,1,0,0|1,0,0]=3 284 B8R1.1 CC[C@H]1CCC(=O)C1 W18649 [0,1,0,1,0,0|1,0,0]=3 285 B8R1.1 CC[C@H]1CCC(=O)N1 D72846 [0,1,0,1,0,0|1,0,0]=3 286 B8R1.1 CC[C@H]1COC(=O)N1 W10319 [0,1,0,1,0,0|1,0,0]=3 287 B8R1.1 CN[C@@H]1COC(=O)C1 P12585 [0,1,0,1,0,0|0,1,0]=3 288 B8R1.1 NC[C@H]1CNC(=O)O1 P12528 [0,1,0,1,0,0|1,1,0]=4 289 B8R1.1 NC[C@H]1COC(=O)N1 P15383 [0,1,0,1,0,0|1,1,0]=4 290 B8R1.1 O=C1CC[C@H](CBr)O1 C12574 [0,1,0,1,0,0|1,1,0]=4 291 B8R1.1 O=C1CC[C@H](CI)N1 AT14276 [0,1,0,1,0,0|2,0,0]=4 292 B8R1.1 O=C1CC[C@H](CO)C1 D97067 [0,1,0,1,0,0|1,0,0]=3 293 B8R1.1 O=C1C[C@H](CBr)CN1 AC8640 [0,1,0,1,0,0|1,0,0]=3 294 B8R1.4 CC1CSCC(C)N1 AT10826 [0,1,0,1,0,0|1,0,1]=4 295 B8R1.4 CN1CCC=C(Br)C1 S11379 [0,1,0,1,0,0|2,0,0]=4 296 B8R1.4 CN1CCCC(=O)C1 C14007 [0,1,0,1,0,0|1,0,0]=3 297 B8R1.4 C[C@H]1CC(=O)C=CO1 F50263 [0,1,0,1,0,0|1,0,1]=4 298 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [0,1,0,1,0,0|1,0,0]=3 299 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [0,1,0,1,0,0|1,0,0]=3 300 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [0,1,0,1,0,0|1,0,0]=3 301 B8R1.4 C[C@H]1CNCC(=O)N1 P13905 [0,1,0,1,0,0|2,0,0]=4 302 B8R1.4 N[C@@H]1COCC(=O)C1 F51972 [0,1,0,1,0,0|1,1,0]=4 303 B8R1.4 O=C1C=C(Cl)CCC1 D86029 [0,1,0,1,0,0|1,0,1]=4 304 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [0,1,0,1,0,0|1,0,0]=3 305 B8R1.4 O=C1C[C@@H](F)CCN1 P19310 [0,1,0,1,0,0|1,0,0]=3 306 B8R1.18 CC1=NC(C)C(C)S1 A10763 [0,1,0,1,0,0|1,0,0]=3 307 B8R1.18 CC1CC(=O)OC1C AC8330 [0,1,0,1,0,0|0,1,0]=3 308 B8R1.18 CC1CC(=O)OC1O S10278 [0,1,0,1,0,0|0,1,0]=3 309 B8R1.18 CC1NC(=O)CC1O 94943 [0,1,0,1,0,0|2,0,0]=4 310 B8R1.18 CN1C[C@@H](I)CC1=O D79270 [0,1,0,1,0,0|2,0,0]=4 311 B8R1.18 CN1C[C@@H](N)CC1=O AT19106 [0,1,0,1,0,0|2,0,0]=4 312 B8R1.18 C[C@H]1CC(=O)N(C)C1 F18257 [0,1,0,1,0,0|1,0,0]=3 313 B8R1.31 C[C@H]1NC[C@@H]1C(=O)O P18148 [0,1,0,1,0,0|2,0,0]=4 314 B8R1.34 CC(=O)C=C1CCC1 F20871 [0,1,0,1,0,0|1,0,0]=3 315 B8R1.34 CC(=O)C=C1COC1 CS1989 [0,1,0,1,0,0|1,0,1]=4 316 B8R1.34 CC(=O)NC1CNC1 33732 [0,1,0,1,0,0|1,0,0]=3 317 B8R1.34 CC(=O)SC1CNC1 P12390 [0,1,0,1,0,0|0,0,0]=2 318 B8R1.34 NC(=O)NC1CNC1 AT23009 [0,1,0,1,0,0|2,0,0]=4 319 B8R1.34 NC(=O)OC1CNC1 AT23010 [0,1,0,1,0,0|1,1,0]=4 320 B8R1.34 O=C(Cl)CC1CCC1 AT23645 [0,1,0,1,0,0|2,0,0]=4 321 B8R1.34 O=C(O)CC1CNC1 A50755 [0,1,0,1,0,0|2,0,0]=4 322 B8R1.34 O=C(O)CC1CNC1 P10897 [0,1,0,1,0,0|2,0,0]=4 323 B8R1.40 CNC(=S)NC1CC1 AT24986 [0,1,0,1,0,0|1,1,0]=4 324 B8R1.43 CCC1CC1C(=O)O AT12378 [0,1,0,1,0,0|2,0,0]=4 325 B8R1.51 CC1(C)CC(=O)CO1 P20320 [0,1,0,1,0,0|2,0,0]=4 326 B8R1.51 CC1(C)CC(=O)CS1 31047 [0,1,0,1,0,0|2,0,0]=4 327 B8R1.62 C[C@]1(CCl)CC(=O)N1 AT19217 [0,1,0,1,0,0|2,0,0]=4 328 B8R1.2 OCC1=CCCCO1 S11090 [0,1,0,1,0,0|1,0,1]=4 329 B8R1.3 C=C1CCC(=O)CC1 57377 [0,1,0,1,0,0|1,0,1]=4 330 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [0,1,0,1,0,0|1,0,0]=3 331 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [0,1,0,1,0,0|1,0,0]=3 332 B8R1.3 N[C@H]1CCC(=O)NC1 70845 [0,1,0,1,0,0|1,0,0]=3 333 B8R1.3 O=C1CCC(Br)CC1 C77503 [0,1,0,1,0,0|1,0,0]=3 334 B8R1.5 C=C1CCCNC1=O D80229 [0,1,0,1,0,0|1,0,1]=4 335 B8R1.5 CN1CCCCC1=O C16744 [0,1,0,1,0,0|1,0,0]=3 336 B8R1.5 CN1CCSCC1=O AT12016 [0,1,0,1,0,0|2,0,0]=4 337 B8R1.5 C[C@H]1CCNCC1=O P13522 [0,1,0,1,0,0|2,0,0]=4 338 B8R1.5 C[C@H]1CCOCC1=O F53480 [0,1,0,1,0,0|2,0,0]=4 339 B8R1.5 N[C@H]1CCCNC1=O 51548 [0,1,0,1,0,0|1,0,0]=3 340 B8R1.5 O=C1CCCC=C1I 62778 [0,1,0,1,0,0|1,0,1]=4 341 B8R1.5 O=C1CCNC[C@@H]1Br F13559 [0,1,0,1,0,0|2,0,0]=4 342 B8R1.5 O=C1CCNC[C@@H]1Br F13560 [0,1,0,1,0,0|2,0,0]=4 343 B8R1.5 O=C1CCNC[C@@H]1F P11685 [0,1,0,1,0,0|2,0,0]=4 344 B8R1.38 CCC(=O)C1CCC1 F53463 [0,1,0,1,0,0|1,0,0]=3 345 B8R1.38 COC(=O)[C@@H]1CCN1 P19136 [0,1,0,1,0,0|2,0,0]=4 346 B8R1.38 NCC(=O)N1CCC1 C77774 [0,1,0,1,0,0|1,0,0]=3 347 B8R1.50 CC1C(=O)NCC1O 94942 [0,1,0,1,0,0|2,0,0]=4 348 B8R1.50 CC1CCC(C)C1=O F12414 [0,1,0,1,0,0|1,0,1]=4 349 B8R1.7 CC(=O)C1=NCCC1 H10253 [0,1,0,1,0,0|1,0,0]=3 350 B8R1.7 CC(=O)[C@@H]1CCCN1 F13089 [0,1,0,1,0,0|1,0,0]=3 351 B8R1.7 CC(=O)[C@@H]1CCCO1 74204 [0,1,0,1,0,0|0,1,0]=3 352 B8R1.7 CC(=O)[C@H]1CCNC1 78818 [0,1,0,1,0,0|1,0,0]=3 353 B8R1.7 NC(=O)[C@H]1CCNC1 P11232 [0,1,0,1,0,0|2,0,0]=4 354 B8R1.7 O=C(Cl)[C@H]1CCOC1 A12769 [0,1,0,1,0,0|2,0,0]=4 355 B8R1.7 O=C(O)[C@@H]1CCCS1 98590 [0,1,0,1,0,0|1,0,0]=3 356 B8R1.7 O=C(O)[C@@H]1CCCS1 98591 [0,1,0,1,0,0|1,0,0]=3 357 B8R1.35 O=C(Cl)OCC1CC1 C77515 [0,1,0,1,0,0|1,1,0]=4 358 B8R1.72 N=S1(=O)CCCCC1 AT11345 [0,1,0,1,0,0|2,0,0]=4 359 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 37681 [0,1,0,1,0,0|2,0,0]=4 360 B8R1.23 NC1CC(C(=O)O)C1 87717 [0,1,0,1,0,0|2,0,0]=4 361 B8R1.54 N[C@H](C(=O)O)C1CC1 59338 [0,1,0,1,0,0|2,0,0]=4 362 B8R1.78 CC1(C(=O)Cl)CCC1 C77609 [0,1,0,1,0,0|2,0,0]=4 363 B8R2.38 O=C1CC[C@@H]2C[C@H]12 97893 [0,0,0,2,0,0|1,0,0]=3 364 B8R2.38 O=C1NC[C@@H]2C[C@H]12 H11212 [0,0,0,2,0,0|1,0,0]=3