0 B6R1.2 CC1=CN=CO1 C77581 [0,0,0,0,0,0|2,0,2]=4 1 B6R1.2 CC1=NC=CO1 O10838 [0,0,0,0,0,0|2,0,2]=4 2 B6R1.2 C[C@H]1CCNC1 71655 [0,0,0,0,0,0|3,0,1]=4 3 B6R1.2 ClC1=NC=CO1 F20650 [0,0,0,0,0,0|2,0,2]=4 4 B6R1.2 FC1CCCC1 T71800 [0,0,0,0,0,0|2,0,1]=3 5 B6R1.2 F[C@H]1CCNC1 FD10498 [0,0,0,0,0,0|3,0,1]=4 6 B6R1.2 N=C1NCCN1 AT25110 [0,0,0,0,0,0|3,0,0]=3 7 B6R1.2 O=C1CCON1 A11072 [0,0,0,0,0,0|2,0,0]=2 8 B6R1.2 O=C1CNCN1 C15062 [0,0,0,0,0,0|2,0,0]=2 9 B6R1.2 SC1=NC=CO1 AT18533 [0,0,0,0,0,0|1,1,2]=4 10 B5R1.1 C1=NCCO1 F18129 [1,0,0,0,0,0|1,0,0]=2 11 B5R1.1 C1=NNCC1 F12428 [1,0,0,0,0,0|2,0,0]=3 12 B5R1.1 C1CNOC1 F14141 [1,0,0,0,0,0|1,0,0]=2 13 B7R1.1 C#C[C@@H]1CCCN1 P11309 [0,1,0,0,0,0|2,0,1]=4 14 B7R1.1 C#C[C@@H]1CCCN1 P12571 [0,1,0,0,0,0|2,0,1]=4 15 B7R1.1 C#C[C@@H]1CCCN1 P12581 [0,1,0,0,0,0|2,0,1]=4 16 B7R1.1 C#C[C@@H]1CCCN1 P15993 [0,1,0,0,0,0|2,0,1]=4 17 B7R1.1 CCC1CCCC1 T71889 [0,1,0,0,0,0|2,0,1]=4 18 B7R1.1 CC[C@H]1CCCN1 N12693 [0,1,0,0,0,0|2,0,1]=4 19 B7R1.1 CNC1=NCCN1 AT25111 [0,1,0,0,0,0|3,0,0]=4 20 B7R1.1 COC1=NCCN1 D98226 [0,1,0,0,0,0|2,0,1]=4 21 B7R1.1 ClC[C@H]1CCCN1 87778 [0,1,0,0,0,0|2,0,1]=4 22 B7R1.1 ClC[C@H]1CCCN1 D76474 [0,1,0,0,0,0|2,0,1]=4 23 B7R1.1 FC[C@H]1CCCN1 AT24807 [0,1,0,0,0,0|2,0,1]=4 24 B7R1.1 FC[C@H]1CCCN1 P12668 [0,1,0,0,0,0|2,0,1]=4 25 B7R1.1 N#C[C@@H]1CCCN1 74927 [0,1,0,0,0,0|2,0,1]=4 26 B7R1.1 N#C[C@@H]1CCCN1 C16310 [0,1,0,0,0,0|2,0,1]=4 27 B7R1.1 NC[C@H]1CCCN1 C16283 [0,1,0,0,0,0|2,0,1]=4 28 B7R1.1 NC[C@H]1CCCN1 FD10638 [0,1,0,0,0,0|2,0,1]=4 29 B7R1.1 NC[C@H]1CCCN1 S10708 [0,1,0,0,0,0|2,0,1]=4 30 B7R1.1 NOC1CCCC1 97656 [0,1,0,0,0,0|1,0,2]=4 31 B7R1.1 OC[C@H]1CCCN1 11147 [0,1,0,0,0,0|1,0,2]=4 32 B7R1.1 ONC1CCCC1 33366 [0,1,0,0,0,0|1,0,2]=4 33 B7R1.1 ONC1CCCC1 33756 [0,1,0,0,0,0|1,0,2]=4 34 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,1,0,0,0,0|2,1,0]=4 35 B7R1.2 CC1CC(O)CN1 AT24888 [0,1,0,0,0,0|2,0,1]=4 36 B7R1.2 CC1CNC(C)C1 83923 [0,1,0,0,0,0|2,0,1]=4 37 B7R1.2 CN1CCC(=O)C1 64219 [0,1,0,0,0,0|2,0,0]=3 38 B7R1.2 CN1CC[C@H](N)C1 56133 [0,1,0,0,0,0|3,0,0]=4 39 B7R1.2 CN1CC[C@H](N)C1 AT11189 [0,1,0,0,0,0|3,0,0]=4 40 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,1,0,0,0,0|1,0,0]=2 41 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,1,0,0,0,0|0,0,0]=1 42 B7R1.2 C[C@@H]1C[C@H](F)CN1 73102 [0,1,0,0,0,0|2,0,1]=4 43 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [0,1,0,0,0,0|2,0,1]=4 44 B7R1.2 C[C@H]1CN=C(N)N1 AT25109 [0,1,0,0,0,0|3,0,0]=4 45 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,1,0,0,0,0|1,0,0]=2 46 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,1,0,0,0,0|1,0,0]=2 47 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,1,0,0,0,0|2,0,0]=3 48 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,1,0,0,0,0|2,0,0]=3 49 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,1,0,0,0,0|1,0,0]=2 50 B7R1.2 N[C@H]1CC[C@H](F)C1 C93268 [0,1,0,0,0,0|2,0,1]=4 51 B7R1.2 N[C@H]1CC[C@H](F)C1 C93270 [0,1,0,0,0,0|2,0,1]=4 52 B7R1.2 O=C1C=C(O)CN1 F14818 [0,1,0,0,0,0|1,0,2]=4 53 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,1,0,0,0,0|1,0,1]=3 54 B7R1.2 O=C1CCC(=S)N1 N13285 [0,1,0,0,0,0|1,0,1]=3 55 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,1,0,0,0,0|1,0,0]=2 56 B7R1.2 O=C1CNC(=O)S1 C15052 [0,1,0,0,0,0|1,1,1]=4 57 B7R1.2 O=C1CN[C@@H](S)S1 T72832 [0,1,0,0,0,0|1,1,0]=3 58 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,1,0,0,0,0|1,0,0]=2 59 B7R1.2 O=C1NC(=S)CS1 D74680 [0,1,0,0,0,0|1,1,1]=4 60 B7R1.2 S=C1CCC(=S)N1 N13284 [0,1,0,0,0,0|1,1,1]=4 61 B7R1.4 CC1=C(C)CNC1 AT22666 [0,1,0,0,0,0|3,0,0]=4 62 B7R1.4 C[C@@H]1CCC[C@@H]1N 97379 [0,1,0,0,0,0|2,0,1]=4 63 B7R1.4 C[C@H]1CCNC1=O C74322 [0,1,0,0,0,0|1,0,0]=2 64 B7R1.4 C[C@H]1CNCC1=O F13737 [0,1,0,0,0,0|2,0,0]=3 65 B7R1.4 C[C@H]1COCC1=O AT13358 [0,1,0,0,0,0|2,0,0]=3 66 B7R1.4 NC1CCCC1N 77840 [0,1,0,0,0,0|2,0,1]=4 67 B7R1.4 N[C@@H]1CCC[C@@H]1O P12481 [0,1,0,0,0,0|1,0,2]=4 68 B7R1.4 N[C@H]1CCOC1=O S11138 [0,1,0,0,0,0|0,0,0]=1 69 B7R1.4 O=C1CCCC1=O AC2232 [0,1,0,0,0,0|1,0,0]=2 70 B7R1.4 O[C@H]1CCC[C@@H]1O W19719 [0,1,0,0,0,0|1,0,2]=4 71 B7R1.14 CC1(C)NCCO1 A51220 [0,1,0,0,0,0|2,0,1]=4 72 B7R1.14 CC1(N)CCCC1 F50575 [0,1,0,0,0,0|2,0,1]=4 73 B7R1.14 O=S1(=O)NCCO1 38526 [0,1,0,0,0,0|2,0,0]=3 74 B5R0.1 C=C(C)CCC D91296 [0,0,1,0,0,0|2,0,0]=3 75 B5R0.1 CC#CC(C)=O AC8567 [0,0,1,0,0,0|1,0,1]=3 76 B5R0.1 CC(=O)CCBr D82681 [0,0,1,0,0,0|2,0,0]=3 77 B5R0.1 CCC[C@H](C)N N10856 [0,0,1,0,0,0|2,0,1]=4 78 B5R0.1 CCC[C@H](C)N N15476 [0,0,1,0,0,0|2,0,1]=4 79 B5R0.1 CNCC(C)=O 72642 [0,0,1,0,0,0|2,0,0]=3 80 B5R0.1 CONC(C)=O AT24901 [0,0,1,0,0,0|2,0,0]=3 81 B5R0.1 CONC(N)=O AT24902 [0,0,1,0,0,0|3,0,0]=4 82 B5R0.1 C[C@H](O)CCN D77181 [0,0,1,0,0,0|2,0,1]=4 83 B5R0.1 C[C@H](O)CCN D77194 [0,0,1,0,0,0|2,0,1]=4 84 B5R0.1 C[S@](=O)CCN AT24516 [0,0,1,0,0,0|3,0,0]=4 85 B5R0.1 C[S@](=O)CCN AT24517 [0,0,1,0,0,0|3,0,0]=4 86 B5R0.1 C[S@](=O)CCO E72546 [0,0,1,0,0,0|3,0,0]=4 87 B5R0.1 C\C(I)=C/CI AC6903 [0,0,1,0,0,0|3,0,0]=4 88 B5R0.1 N#CCC(=O)Cl 79959 [0,0,1,0,0,0|2,0,1]=4 89 B5R0.1 N=C(N)CCO AT21673 [0,0,1,0,0,0|3,0,0]=4 90 B5R0.1 NCCC(=O)O T70551 [0,0,1,0,0,0|1,0,0]=2 91 B5R0.1 NCCC(N)=O AC6190 [0,0,1,0,0,0|2,0,0]=3 92 B5R0.1 NCC[N+](=O)[O-] AT10581 [0,0,1,0,0,0|2,0,1]=4 93 B5R0.1 NCC[P@H](=O)O S12399 [0,0,1,0,0,0|2,0,0]=3 94 B5R0.1 [2H]C(=O)OCC D98566 [0,0,1,0,0,0|1,0,0]=2 95 B5R0.2 C=CCCC#N C16042 [0,0,1,0,0,0|2,0,1]=4 96 B5R0.2 C=CCCON S12259 [0,0,1,0,0,0|3,0,0]=4 97 B5R0.2 CCCC#CI T71796 [0,0,1,0,0,0|2,0,1]=4 98 B5R0.2 CCCCNN AC6660 [0,0,1,0,0,0|3,0,0]=4 99 B5R0.2 CCCCNO AT14838 [0,0,1,0,0,0|2,0,1]=4 100 B5R0.2 CCCNOC AT24927 [0,0,1,0,0,0|3,0,0]=4 101 B5R0.2 CONCCO AT24903 [0,0,1,0,0,0|3,0,0]=4 102 B5R0.2 C\C=C\CCN AT22492 [0,0,1,0,0,0|2,0,1]=4 103 B5R0.2 N#CCCCN N13271 [0,0,1,0,0,0|2,0,1]=4 104 B5R0.2 NCCCNN W10659 [0,0,1,0,0,0|3,0,0]=4 105 B5R0.2 NCCCNO AT14843 [0,0,1,0,0,0|2,0,1]=4 106 B5R0.2 NNCCCO W10664 [0,0,1,0,0,0|2,0,0]=3 107 B5R0.2 NOCCCO P16653 [0,0,1,0,0,0|2,0,0]=3 108 B5R0.2 [2H]OCCCC D98922 [0,0,1,0,0,0|3,0,0]=4 109 B5R0.3 C=C(CC)CBr C77504 [0,0,1,0,0,0|3,0,0]=4 110 B5R0.3 C=C(CC)CC D90428 [0,0,1,0,0,0|2,0,0]=3 111 B5R0.3 C=C(SC)SC T70983 [0,0,1,0,0,0|2,1,0]=4 112 B5R0.3 CCC(=O)CCl AT22640 [0,0,1,0,0,0|2,0,0]=3 113 B5R0.3 CCP(Cl)CC A12755 [0,0,1,0,0,0|3,0,0]=4 114 B5R0.3 CC[C@H](C)ON AT14504 [0,0,1,0,0,0|2,0,1]=4 115 B5R0.3 CNC(=O)NN A50867 [0,0,1,0,0,0|3,0,0]=4 116 B5R0.3 COC(=N)CCl H10399 [0,0,1,0,0,0|2,0,0]=3 117 B5R0.3 CO[C@@H](C)CN 91000 [0,0,1,0,0,0|2,0,1]=4 118 B5R0.3 [2H]N(CC)CC D98468 [0,0,1,0,0,0|3,0,0]=4 119 B7R2.13 C1CC2CC2N1 P10693 [0,0,0,1,0,0|2,0,1]=4 120 B5R1.2 C[C@H]1CCN1 71554 [0,0,0,0,1,0|2,0,1]=4 121 B5R1.2 FC1CNC1 31039 [0,0,0,0,1,0|2,0,1]=4 122 B5R1.2 IC1CNC1 P11673 [0,0,0,0,1,0|2,0,1]=4 123 B5R1.2 NC1CNC1 AC2715 [0,0,0,0,1,0|2,0,1]=4 124 B5R1.2 O=C1CNC1 D87722 [0,0,0,0,1,0|1,0,0]=2 125 B7R1.3 BrC1=CCCNC1 D85784 [0,0,0,0,0,1|2,0,0]=3 126 B7R1.3 Br[C@H]1CCCNC1 C14028 [0,0,0,0,0,1|2,0,1]=4 127 B7R1.3 C=C1CCCNC1 W15931 [0,0,0,0,0,1|2,0,0]=3 128 B7R1.3 C=C1CCNCC1 33821 [0,0,0,0,0,1|2,0,0]=3 129 B7R1.3 CC1=CCOCC1 F17726 [0,0,0,0,0,1|2,0,0]=3 130 B7R1.3 C[C@H]1CCCCN1 N14212 [0,0,0,0,0,1|2,0,1]=4 131 B7R1.3 C[C@H]1CCCNC1 F14484 [0,0,0,0,0,1|2,0,1]=4 132 B7R1.3 C[C@H]1CNCCS1 AT10751 [0,0,0,0,0,1|1,1,1]=4 133 B7R1.3 C[C@H]1CNCCS1 AT25278 [0,0,0,0,0,1|1,1,1]=4 134 B7R1.3 C[C@H]1CSCCN1 AT10756 [0,0,0,0,0,1|2,0,1]=4 135 B7R1.3 C[C@H]1CSCCN1 AT10759 [0,0,0,0,0,1|2,0,1]=4 136 B7R1.3 ClC1=CCCCC1 FD10699 [0,0,0,0,0,1|2,0,0]=3 137 B7R1.3 NN1CCNCC1 I10257 [0,0,0,0,0,1|3,0,0]=4 138 B7R1.3 NN1CCNCC1 P19252 [0,0,0,0,0,1|3,0,0]=4 139 B7R1.3 N[C@@H]1C=CCCC1 AB10372 [0,0,0,0,0,1|2,0,1]=4 140 B7R1.3 N[C@H]1CCCOC1 F31015 [0,0,0,0,0,1|1,0,1]=3 141 B7R1.3 N[C@H]1CCCOC1 P11042 [0,0,0,0,0,1|1,0,1]=3 142 B7R1.3 O=C1C=NCN=C1 36727 [0,0,0,0,0,1|2,0,1]=4 143 B7R1.3 O=S1CCOCC1 A51207 [0,0,0,0,0,1|2,0,0]=3 144 B7R1.3 OC1=CN=NCC1 S11490 [0,0,0,0,0,1|2,0,1]=4 145 B7R1.3 S=C1CCCCC1 N16924 [0,0,0,0,0,1|1,1,0]=3 146 B4R0.1 CC(=O)CN D87844 [1,0,1,0,0,0|1,0,0]=3 147 B4R0.1 CC[13C](=O)O D99417 [1,0,1,0,0,0|0,0,0]=2 148 B4R0.1 CC[C@H](C)N 90231 [1,0,1,0,0,0|1,0,1]=4 149 B4R0.1 CC[C@H](C)N N12286 [1,0,1,0,0,0|1,0,1]=4 150 B4R0.1 CC[C@H](C)N N12342 [1,0,1,0,0,0|1,0,1]=4 151 B4R0.1 NCC(N)=O FD21645 [1,0,1,0,0,0|2,0,0]=4 152 B4R0.1 [15NH2]CC(=O)O 41444 [1,0,1,0,0,0|1,0,0]=3 153 B4R0.1 [2H]C(=O)NC D99232 [1,0,1,0,0,0|2,0,0]=4 154 B4R0.1 [2H]C(=O)OC D99666 [1,0,1,0,0,0|1,0,0]=3 155 B4R0.2 C=C=CCC T72673 [1,0,1,0,0,0|1,0,1]=4 156 B4R0.2 C=CCCI C77576 [1,0,1,0,0,0|1,0,1]=4 157 B4R0.2 C=CCCN AT25938 [1,0,1,0,0,0|1,0,1]=4 158 B4R0.2 CCNCC T70517 [1,0,1,0,0,0|1,0,1]=4 159 B4R0.2 CC\C=C\Br F11593 [1,0,1,0,0,0|1,0,1]=4 160 B4R0.2 COCCS AT13674 [1,0,1,0,0,0|1,0,1]=4 161 B4R0.2 NCCCI AC8002 [1,0,1,0,0,0|2,0,0]=4 162 B4R0.2 NCCCN T70141 [1,0,1,0,0,0|2,0,0]=4 163 B4R0.2 NCCCN T70477 [1,0,1,0,0,0|2,0,0]=4 164 B4R0.2 NCCNO AT14839 [1,0,1,0,0,0|2,0,0]=4 165 B4R0.2 O=C\C=N/O F18478 [1,0,1,0,0,0|1,0,1]=4 166 B4R0.2 O=C\C=N\O F18186 [1,0,1,0,0,0|1,0,1]=4 167 B4R0.2 [2H]OCCC D99167 [1,0,1,0,0,0|1,0,0]=3 168 B6R0.1 C=CCC(=O)NO C91025 [0,1,1,0,0,0|0,0,2]=4 169 B6R0.1 CCNC(=O)OC C16084 [0,1,1,0,0,0|1,0,0]=3 170 B6R0.1 CCOC(=N)CCl AC8745 [0,1,1,0,0,0|1,0,0]=3 171 B6R0.1 CCOC(=S)SC AC9840 [0,1,1,0,0,0|0,1,0]=3 172 B6R0.1 COCC(=O)CCl D85993 [0,1,1,0,0,0|2,0,0]=4 173 B6R0.1 COCC(=O)OC F53343 [0,1,1,0,0,0|1,0,0]=3 174 B6R0.1 CONC(=O)CCl AT14830 [0,1,1,0,0,0|2,0,0]=4 175 B6R0.1 O=C(CCCl)NO AC8818 [0,1,1,0,0,0|1,0,0]=3 176 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,1,1,0,0,0|0,0,2]=4 177 B6R0.3 C=C(CC)C(=O)O 81925 [0,1,1,0,0,0|0,0,1]=3 178 B6R0.3 C=C[C@H](N)C(=O)O 33549 [0,1,1,0,0,0|0,0,2]=4 179 B6R0.3 C=C[C@H](N)C(=O)O 33604 [0,1,1,0,0,0|0,0,2]=4 180 B6R0.3 C=C[C@H](N)C(=O)O F31266 [0,1,1,0,0,0|0,0,2]=4 181 B6R0.3 CCC(N)C(C)O N14662 [0,1,1,0,0,0|1,0,1]=4 182 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,1,1,0,0,0|0,0,0]=2 183 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,1,1,0,0,0|1,0,0]=3 184 B6R0.3 C[C@H](C#N)C(=O)O C77562 [0,1,1,0,0,0|1,0,1]=4 185 B6R0.3 C[C@H](ON)C(=O)O AT14508 [0,1,1,0,0,0|2,0,0]=4 186 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,1,1,0,0,0|0,0,2]=4 187 B6R0.3 NC(=O)[C@@H](N)CO D75097 [0,1,1,0,0,0|2,0,0]=4 188 B6R0.3 NC(=O)[C@@H](N)CO D75099 [0,1,1,0,0,0|2,0,0]=4 189 B6R0.3 NC[C@H](F)C(=O)O 94840 [0,1,1,0,0,0|1,0,0]=3 190 B6R0.3 NC[C@H](F)C(=O)O 94844 [0,1,1,0,0,0|1,0,0]=3 191 B6R0.3 NC[C@H](F)C(=O)O 94847 [0,1,1,0,0,0|1,0,0]=3 192 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [0,1,1,0,0,0|1,0,0]=3 193 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [0,1,1,0,0,0|1,0,0]=3 194 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [0,1,1,0,0,0|1,0,0]=3 195 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [0,1,1,0,0,0|1,0,0]=3 196 B6R0.4 C=C(C)CCCO 71061 [0,1,1,0,0,0|2,0,0]=4 197 B6R0.4 CC#CCC(=O)O AT21835 [0,1,1,0,0,0|0,0,1]=3 198 B6R0.4 CC(C)OCCS AT13760 [0,1,1,0,0,0|1,0,1]=4 199 B6R0.4 CCCNC(=S)[S-] I11294 [0,1,1,0,0,0|0,2,0]=4 200 B6R0.4 CCNCC(=O)O T72729 [0,1,1,0,0,0|0,0,0]=2 201 B6R0.4 CCNC[C@H](C)O 91070 [0,1,1,0,0,0|1,0,1]=4 202 B6R0.4 CCONC(C)=O AT24904 [0,1,1,0,0,0|0,0,0]=2 203 B6R0.4 CNCCC(N)=O C78256 [0,1,1,0,0,0|1,0,0]=3 204 B6R0.4 COCOC(C)=O D72003 [0,1,1,0,0,0|0,0,0]=2 205 B6R0.4 C[C@H](O)CCCBr A11305 [0,1,1,0,0,0|1,0,1]=4 206 B6R0.4 C[C@H](O)CCCN AT20756 [0,1,1,0,0,0|1,0,1]=4 207 B6R0.4 NC(=O)CCCO AT20755 [0,1,1,0,0,0|1,0,0]=3 208 B6R0.4 NCCCC(=O)O T70552 [0,1,1,0,0,0|0,0,0]=2 209 B6R0.4 NCCCC(N)=O AC5898 [0,1,1,0,0,0|1,0,0]=3 210 B6R0.4 NOCCC(=O)O AT14539 [0,1,1,0,0,0|1,0,0]=3 211 B6R0.4 O=C(Cl)OCCF AT25498 [0,1,1,0,0,0|1,0,0]=3 212 B6R0.4 O=[N+]([O-])CCCO A12344 [0,1,1,0,0,0|1,0,1]=4 213 B6R0.5 CCCP(=O)(Cl)Cl F17192 [0,1,1,0,0,0|2,0,0]=4 214 B6R0.5 CCOS(=O)(=O)O 44479 [0,1,1,0,0,0|2,0,0]=4 215 B6R0.5 CCOS(=O)(=O)[O-] D78454 [0,1,1,0,0,0|2,0,0]=4 216 B6R0.5 CCO[P@@](C)(=O)O 88048 [0,1,1,0,0,0|1,0,0]=3 217 B6R0.6 C#CCNCCO AT20718 [0,1,1,0,0,0|1,0,1]=4 218 B6R0.6 C#CCSCCO AT19948 [0,1,1,0,0,0|1,0,1]=4 219 B6R0.6 C=CCCCC=C T72268 [0,1,1,0,0,0|2,0,0]=4 220 B6R0.6 C=CCSCCN AT25545 [0,1,1,0,0,0|2,0,0]=4 221 B6R0.6 CCO\C=C\C=O F18326 [0,1,1,0,0,0|1,0,1]=4 222 B6R0.6 CNCCCOC F15969 [0,1,1,0,0,0|2,0,0]=4 223 B6R0.6 COCCCC#N C77649 [0,1,1,0,0,0|1,0,1]=4 224 B6R0.6 COCCCCN C77605 [0,1,1,0,0,0|1,0,1]=4 225 B6R0.6 COCCCON AT14486 [0,1,1,0,0,0|2,0,0]=4 226 B6R0.6 COCCN=C=O D87777 [0,1,1,0,0,0|1,0,1]=4 227 B6R0.6 C\C=C/CCCCl T71143 [0,1,1,0,0,0|2,0,0]=4 228 B6R0.6 NCCSCCO AT25550 [0,1,1,0,0,0|1,0,1]=4 229 B6R0.6 O=CNCCCO AC9004 [0,1,1,0,0,0|0,0,0]=2 230 B6R0.6 OCCNCCO AB10274 [0,1,1,0,0,0|0,0,2]=4 231 B6R0.6 OCCOCCI C77657 [0,1,1,0,0,0|1,0,1]=4 232 B6R0.6 [2H]OCCCCC D99155 [0,1,1,0,0,0|1,0,1]=4 233 B6R0.9 CCC(OC)OC D87756 [0,1,1,0,0,0|0,0,2]=4 234 B6R1.4 CC1CCC1N W15200 [0,1,0,0,1,0|1,0,1]=4 235 B6R1.4 CC1OCC1N P20429 [0,1,0,0,1,0|1,0,1]=4 236 B6R1.4 N[C@H]1CC[C@@H]1O AT10977 [0,1,0,0,1,0|0,0,2]=4 237 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,1,0,0,1,0|1,0,0]=3 238 B6R1.5 NC1CC(=O)C1 D78737 [0,1,0,0,1,0|0,0,0]=2 239 B6R1.5 NC1CC(Cl)C1 AT13059 [0,1,0,0,1,0|1,0,1]=4 240 B6R1.5 NC1CC(F)C1 P12018 [0,1,0,0,1,0|1,0,1]=4 241 B6R1.5 N[C@H]1C[C@@H](Br)C1 AT13083 [0,1,0,0,1,0|1,0,1]=4 242 B6R1.5 N[C@H]1C[C@@H](O)C1 29968 [0,1,0,0,1,0|0,0,2]=4 243 B6R1.5 O[C@H]1C[C@H](Br)C1 AT12400 [0,1,0,0,1,0|0,0,2]=4 244 B6R1.6 ClC[C@H]1CCO1 32069 [0,1,0,0,1,0|1,0,1]=4 245 B6R1.6 NOC1CCC1 97653 [0,1,0,0,1,0|0,0,2]=4 246 B6R1.10 O=S1(=O)CCC1 A12652 [0,1,0,0,1,0|1,0,0]=3 247 B8R1.2 CC[C@H]1CNCCO1 D75750 [0,1,0,0,0,1|1,0,1]=4 248 B8R1.2 ClC[C@H]1CNCCO1 F13328 [0,1,0,0,0,1|1,0,1]=4 249 B8R1.2 N#C[C@@H]1CNCCO1 F18992 [0,1,0,0,0,1|1,0,1]=4 250 B8R1.2 N#C[C@@H]1CNCCO1 F19038 [0,1,0,0,0,1|1,0,1]=4 251 B8R1.2 N#C[C@H]1CCCOC1 94853 [0,1,0,0,0,1|1,0,1]=4 252 B8R1.2 NN[C@H]1CCCOC1 C93323 [0,1,0,0,0,1|1,0,1]=4 253 B8R1.2 NO[C@H]1CCCOC1 97661 [0,1,0,0,0,1|0,0,2]=4 254 B8R1.2 O=CC1CCNCC1 62056 [0,1,0,0,0,1|1,0,1]=4 255 B8R1.2 OCC1=CCCCO1 S11090 [0,1,0,0,0,1|0,0,1]=3 256 B8R1.2 OC[C@H]1COCCO1 D82528 [0,1,0,0,0,1|0,0,2]=4 257 B8R1.3 C=C1CCC(=O)CC1 57377 [0,1,0,0,0,1|1,0,0]=3 258 B8R1.3 CC1COC(C)CN1 F12415 [0,1,0,0,0,1|1,0,1]=4 259 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [0,1,0,0,0,1|1,0,0]=3 260 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [0,1,0,0,0,1|1,0,0]=3 261 B8R1.3 C[C@H]1CN[C@H](C)CO1 S11084 [0,1,0,0,0,1|1,0,1]=4 262 B8R1.3 N[C@H]1CCC(=O)NC1 70845 [0,1,0,0,0,1|1,0,0]=3 263 B8R1.3 O=C1CCC(=O)NN1 D87745 [0,1,0,0,0,1|1,0,1]=4 264 B8R1.3 O=C1CCC(Br)CC1 C77503 [0,1,0,0,0,1|1,0,0]=3 265 B8R1.3 O=C1COC(=O)CN1 P10244 [0,1,0,0,0,1|0,0,1]=3 266 B8R1.4 CC1CCOS(=O)O1 A12529 [0,1,0,0,0,1|1,0,0]=3 267 B8R1.4 CC1CNC[C@H](C)O1 F18928 [0,1,0,0,0,1|1,0,1]=4 268 B8R1.4 CN1CCC=C(Br)C1 S11379 [0,1,0,0,0,1|2,0,0]=4 269 B8R1.4 CN1CCCC(=O)C1 C14007 [0,1,0,0,0,1|1,0,0]=3 270 B8R1.4 C[C@@H]1C[C@@H](N)CCO1 D79034 [0,1,0,0,0,1|1,0,1]=4 271 B8R1.4 C[C@H]1CC(=O)C=CO1 F50263 [0,1,0,0,0,1|1,0,1]=4 272 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [0,1,0,0,0,1|1,0,0]=3 273 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [0,1,0,0,0,1|1,0,0]=3 274 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [0,1,0,0,0,1|1,0,0]=3 275 B8R1.4 C[C@H]1CNCC(=O)N1 P13905 [0,1,0,0,0,1|1,0,0]=3 276 B8R1.4 C[C@H]1CNC[C@@H](C)O1 F18871 [0,1,0,0,0,1|1,0,1]=4 277 B8R1.4 C[C@H]1CNC[C@H](C)O1 F18885 [0,1,0,0,0,1|1,0,1]=4 278 B8R1.4 NC1COCC(O)C1 W16026 [0,1,0,0,0,1|0,0,2]=4 279 B8R1.4 N[C@@H]1COCC(=O)C1 F51972 [0,1,0,0,0,1|0,0,0]=2 280 B8R1.4 O=C1C=C(Cl)CCC1 D86029 [0,1,0,0,0,1|1,0,0]=3 281 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [0,1,0,0,0,1|1,0,0]=3 282 B8R1.4 O=C1CSCC(=O)N1 AT12015 [0,1,0,0,0,1|1,0,1]=4 283 B8R1.4 O=C1C[C@@H](F)CCN1 P19310 [0,1,0,0,0,1|1,0,0]=3 284 B8R1.5 C=C1CCCNC1=O D80229 [0,1,0,0,0,1|1,0,0]=3 285 B8R1.5 CC1COCCC1N F13602 [0,1,0,0,0,1|1,0,1]=4 286 B8R1.5 CN1CCCCC1=O C16744 [0,1,0,0,0,1|1,0,0]=3 287 B8R1.5 CN1CCSCC1=O AT12016 [0,1,0,0,0,1|1,0,0]=3 288 B8R1.5 C[C@H]1CCNCC1=O P13522 [0,1,0,0,0,1|1,0,0]=3 289 B8R1.5 C[C@H]1CCOCC1=O F53480 [0,1,0,0,0,1|0,0,0]=2 290 B8R1.5 NC1CCOCC1O AT20154 [0,1,0,0,0,1|0,0,2]=4 291 B8R1.5 N[C@H]1CCCNC1=O 51548 [0,1,0,0,0,1|1,0,0]=3 292 B8R1.5 N[C@H]1CCOC[C@@H]1O AT20174 [0,1,0,0,0,1|0,0,2]=4 293 B8R1.5 N[C@H]1CCOC[C@@H]1O P19349 [0,1,0,0,0,1|0,0,2]=4 294 B8R1.5 O=C1CCCC=C1I 62778 [0,1,0,0,0,1|1,0,0]=3 295 B8R1.5 O=C1CCNC[C@@H]1Br F13559 [0,1,0,0,0,1|1,0,0]=3 296 B8R1.5 O=C1CCNC[C@@H]1Br F13560 [0,1,0,0,0,1|1,0,0]=3 297 B8R1.5 O=C1CCNC[C@@H]1F P11685 [0,1,0,0,0,1|1,0,0]=3 298 B8R1.5 O=C1NCCNC1=O AT12017 [0,1,0,0,0,1|1,0,1]=4 299 B8R1.5 O=C1OCCC=C1Br AC2797 [0,1,0,0,0,1|0,0,1]=3 300 B8R1.72 N=S1(=O)CCCCC1 AT11345 [0,1,0,0,0,1|2,0,0]=4 301 B8R1.72 N=S1(=O)CCNCC1 AT25289 [0,1,0,0,0,1|2,0,0]=4 302 B8R1.72 N=S1(=O)CCOCC1 AT25738 [0,1,0,0,0,1|2,0,0]=4 303 B8R1.72 O=S1(=O)COCCN1 P10864 [0,1,0,0,0,1|2,0,0]=4 304 B8R1.1 C=C[C@@H]1CNC(=S)O1 41767 [0,2,0,0,0,0|1,1,0]=4 305 B8R1.1 C=C[C@@H]1COC(=O)C1 88424 [0,2,0,0,0,0|0,0,0]=2 306 B8R1.1 CC[C@@H]1CNC(=O)C1 P10810 [0,2,0,0,0,0|1,0,0]=3 307 B8R1.1 CC[C@H]1CCC(=O)C1 W18649 [0,2,0,0,0,0|1,0,0]=3 308 B8R1.1 CC[C@H]1CCC(=O)N1 D72846 [0,2,0,0,0,0|1,0,0]=3 309 B8R1.1 CC[C@H]1COC(=O)N1 W10319 [0,2,0,0,0,0|1,0,0]=3 310 B8R1.1 CN[C@@H]1COC(=O)C1 P12585 [0,2,0,0,0,0|0,0,0]=2 311 B8R1.1 N#CC1=CC(=O)CC1 F18198 [0,2,0,0,0,0|1,0,1]=4 312 B8R1.1 NC[C@H]1CNC(=O)O1 P12528 [0,2,0,0,0,0|1,0,0]=3 313 B8R1.1 NC[C@H]1COC(=O)N1 P15383 [0,2,0,0,0,0|1,0,0]=3 314 B8R1.1 O=C1C=C[C@H](CO)O1 A51108 [0,2,0,0,0,0|0,0,2]=4 315 B8R1.1 O=C1CC[C@H](CBr)O1 C12574 [0,2,0,0,0,0|0,0,0]=2 316 B8R1.1 O=C1CC[C@H](CI)N1 AT14276 [0,2,0,0,0,0|1,0,0]=3 317 B8R1.1 O=C1CC[C@H](CO)C1 D97067 [0,2,0,0,0,0|1,0,0]=3 318 B8R1.1 O=C1C[C@H](CBr)CN1 AC8640 [0,2,0,0,0,0|1,0,0]=3 319 B8R1.7 CC(=O)C1=NCCC1 H10253 [0,2,0,0,0,0|1,0,0]=3 320 B8R1.7 CC(=O)[C@@H]1CCCN1 F13089 [0,2,0,0,0,0|1,0,1]=4 321 B8R1.7 CC(=O)[C@@H]1CCCO1 74204 [0,2,0,0,0,0|0,0,1]=3 322 B8R1.7 CC(N)C1CCCO1 D75138 [0,2,0,0,0,0|1,0,1]=4 323 B8R1.7 C[C@H](N)C1CCCO1 79855 [0,2,0,0,0,0|1,0,1]=4 324 B8R1.7 C[C@H](N)C1CCCO1 79856 [0,2,0,0,0,0|1,0,1]=4 325 B8R1.7 C[C@H](N)C1CCCO1 79857 [0,2,0,0,0,0|1,0,1]=4 326 B8R1.7 C[C@H](N)C1CCCO1 79858 [0,2,0,0,0,0|1,0,1]=4 327 B8R1.7 NC(=S)[C@@H]1CCCO1 W10328 [0,2,0,0,0,0|0,1,1]=4 328 B8R1.7 O=C(O)[C@@H]1CCCS1 98590 [0,2,0,0,0,0|0,1,1]=4 329 B8R1.7 O=C(O)[C@@H]1CCCS1 98591 [0,2,0,0,0,0|0,1,1]=4 330 B8R1.7 O=C(O)[C@@H]1CCNO1 AT14856 [0,2,0,0,0,0|1,0,1]=4 331 B8R1.7 O=[N+]([O-])C1=NOCC1 C71399 [0,2,0,0,0,0|2,0,0]=4 332 B8R1.8 CCCC1=NCCO1 T72500 [0,2,0,0,0,0|2,0,0]=4 333 B8R1.8 N#CC[C@H]1CCCO1 35201 [0,2,0,0,0,0|1,0,1]=4 334 B8R1.8 NCC[C@H]1CCCO1 AT11471 [0,2,0,0,0,0|1,0,1]=4 335 B8R1.8 O=CCN1CCCC1 AC9721 [0,2,0,0,0,0|2,0,0]=4 336 B8R1.8 OCC[C@H]1CCCO1 56770 [0,2,0,0,0,0|0,0,2]=4 337 B8R1.11 CC[C@H]1CCNC1=O AT18851 [0,2,0,0,0,0|1,0,0]=3 338 B8R1.11 CO[C@H]1CCCC1=O AT25997 [0,2,0,0,0,0|1,0,0]=3 339 B8R1.11 OC[C@H]1OCC[C@@H]1O E71898 [0,2,0,0,0,0|0,0,2]=4 340 B8R1.52 C[C@]1(CN)CCCO1 38865 [0,2,0,0,0,0|1,0,1]=4 341 B8R1.18 CC1CC(=O)OC1C AC8330 [0,2,0,0,0,0|0,0,0]=2 342 B8R1.18 CC1CC(=O)OC1O S10278 [0,2,0,0,0,0|0,0,0]=2 343 B8R1.18 CC1NC(=O)CC1O 94943 [0,2,0,0,0,0|1,0,0]=3 344 B8R1.18 CN1C[C@@H](I)CC1=O D79270 [0,2,0,0,0,0|1,0,0]=3 345 B8R1.18 CN1C[C@@H](N)CC1=O AT19106 [0,2,0,0,0,0|1,0,0]=3 346 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21041 [0,2,0,0,0,0|1,0,1]=4 347 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21044 [0,2,0,0,0,0|1,0,1]=4 348 B8R1.18 C[C@@H]1OC(=O)NC1=O D75118 [0,2,0,0,0,0|1,0,1]=4 349 B8R1.18 C[C@H]1CC(=O)N(C)C1 F18257 [0,2,0,0,0,0|1,0,0]=3 350 B8R1.18 N[C@H]1CC(=O)NC1=O AT18952 [0,2,0,0,0,0|1,0,1]=4 351 B8R1.18 N[C@H]1CC(=O)NC1=O AT18959 [0,2,0,0,0,0|1,0,1]=4 352 B8R1.18 N[C@H]1CC(=O)NC1=O AT18960 [0,2,0,0,0,0|1,0,1]=4 353 B8R1.50 CC1C(=O)NCC1O 94942 [0,2,0,0,0,0|1,0,0]=3 354 B8R1.50 CC1CCC(C)C1=O F12414 [0,2,0,0,0,0|1,0,0]=3 355 B8R1.50 CN1CC[C@H](N)C1=O D97088 [0,2,0,0,0,0|1,0,0]=3 356 B8R1.50 CN1CC[C@H](O)C1=O AT18763 [0,2,0,0,0,0|1,0,0]=3 357 B8R1.50 N[C@H]1CCN(O)C1=O 51422 [0,2,0,0,0,0|1,0,0]=3 358 B8R1.50 O=C1CCC(Br)=C1I 97935 [0,2,0,0,0,0|1,0,1]=4 359 B8R1.50 O=C1CCC(O)=C1F P19516 [0,2,0,0,0,0|1,0,1]=4 360 B8R1.50 O=C1OCC(O)=C1Br D75457 [0,2,0,0,0,0|0,0,2]=4 361 B8R1.50 O[C@H]1CCC(Br)=C1I 97936 [0,2,0,0,0,0|2,0,0]=4 362 B8R1.51 CC1(C)CC(=O)CO1 P20320 [0,2,0,0,0,0|2,0,0]=4 363 B8R1.51 CC1(C)CC(=O)CS1 31047 [0,2,0,0,0,0|2,0,0]=4 364 B8R1.51 N[C@H]1CCS(=O)(=O)C1 P10035 [0,2,0,0,0,0|2,0,0]=4 365 B8R1.51 N[C@H]1CNS(=O)(=O)C1 E71843 [0,2,0,0,0,0|2,0,0]=4 366 B8R1.51 O=C1CCS(=O)(=O)N1 AT12404 [0,2,0,0,0,0|2,0,0]=4 367 B8R1.51 O=S1(=O)CC[C@H](Br)C1 AC8639 [0,2,0,0,0,0|2,0,0]=4 368 B8R1.19 C[C@H]1CCOS1(=O)=O D76949 [0,2,0,0,0,0|1,0,0]=3 369 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [0,0,1,1,0,0|1,0,0]=3 370 B6R1.1 C1=COCCO1 T71041 [0,0,1,1,0,0|2,0,0]=4 371 B6R1.1 C1CCONC1 P10408 [0,0,1,1,0,0|1,0,1]=4 372 B6R1.1 C1CNCOC1 C72764 [0,0,1,1,0,0|1,0,1]=4 373 B8R2.2 CC12CCCC1O2 AT16552 [0,0,0,1,0,1|1,0,1]=4 374 B8R2.2 C[C@]12CCCC1O2 F50046 [0,0,0,1,0,1|1,0,1]=4 375 B8R2.34 C1O[C@@H]2CN[C@H]1C2 P12317 [0,0,0,1,0,1|1,0,1]=4 376 B8R2.38 O=C1CC[C@@H]2C[C@H]12 97893 [0,0,0,1,0,1|1,0,0]=3 377 B8R2.38 O=C1NC[C@@H]2C[C@H]12 H11212 [0,0,0,1,0,1|1,0,0]=3 378 B8R1.22 CN1COCCOC1 F12615 [0,0,0,0,0,2|2,0,0]=4 379 B8R1.22 C[C@H]1COCCCN1 AT11435 [0,0,0,0,0,2|1,0,1]=4 380 B8R1.22 I[C@H]1CCCOCC1 55131 [0,0,0,0,0,2|1,0,1]=4 381 B8R1.22 O[C@H]1CCCOCC1 55130 [0,0,0,0,0,2|0,0,2]=4 382 B8R1.22 O[C@H]1CNCCOC1 F13213 [0,0,0,0,0,2|0,0,2]=4