0 B5R0.3 C#C[C@@H](C)CC W11641 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.3 C=C(CC)CBr C77504 [0,0,0,0,0,0|1,0,3]=4 2 B5R0.3 C=C(CC)CC D90428 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.3 C=C(SC)SC T70983 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.3 CCC(=O)CCl AT22640 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.3 CC[C@H](C)CBr D86395 [0,0,0,0,0,0|1,0,3]=4 6 B5R0.3 CC[C@H](C)CN 88661 [0,0,0,0,0,0|1,0,3]=4 7 B5R0.3 CC[C@H](C)CO 88660 [0,0,0,0,0,0|0,0,4]=4 8 B5R0.3 CC[C@H](C)NN AB8698 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.3 CC[C@H](C)ON AT14504 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.3 CN(C=O)C=O A11155 [0,0,0,0,0,0|2,0,0]=2 11 B5R0.3 CNC(=O)NN A50867 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.3 CN[C@@H](C)C#N AT19980 [0,0,0,0,0,0|2,0,2]=4 13 B5R0.3 COC(=N)CCl H10399 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.3 CO[C@@H](C)CN 91000 [0,0,0,0,0,0|2,0,2]=4 15 B5R0.3 CSC(=N)NN H11081 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.3 C\C(=C/I)CO E70219 [0,0,0,0,0,0|1,0,2]=3 17 B5R0.3 O=C[C@@H](O)CO C15860 [0,0,0,0,0,0|2,0,2]=4 18 B5R0.3 O=C[C@@H](O)CO S10019 [0,0,0,0,0,0|2,0,2]=4 19 B4R0.1 C=C(Br)C#N F17475 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 C=C(Br)C=O AT26024 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.1 C=C(Br)CN 94099 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 C=C(Br)CN AC8267 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 C=C(Cl)CI AT26028 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 C=C=C(C)C T72680 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 C=C[N+](=O)[O-] AT20025 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 CC(=O)CN D87844 [1,0,0,0,0,0|1,0,1]=3 27 B4R0.1 CC(C)CN T72053 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.1 CC[13C](=O)O D99417 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 CC[C@H](C)N 90231 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.1 CC[C@H](C)N N12286 [1,0,0,0,0,0|1,0,2]=4 31 B4R0.1 CC[C@H](C)N N12342 [1,0,0,0,0,0|1,0,2]=4 32 B4R0.1 NCC(N)=O FD21645 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 [15NH2]CC(=O)O 41444 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 [2H]C(=C)C#N D97999 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 [2H]C(=O)NC D99232 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.1 [2H]C(=O)OC D99666 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.1 [2H]N([2H])C=O D99055 [1,0,0,0,0,0|3,0,0]=4 38 B4R0.1 [2H]OC(C)C D98571 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|1,0,2]=4 40 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.2 O=C\C=N/O F18478 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.2 O=C\C=N\O F18186 [1,0,0,0,0,0|2,0,0]=3 43 B6R0.1 C=C[C@@H](C)CCC T72328 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.1 C\C(=C\CO)CO C92111 [0,1,0,0,0,0|0,0,2]=3 45 B6R0.3 C=C(CC)C(=O)O 81925 [0,1,0,0,0,0|0,0,2]=3 46 B6R0.3 C=CC(=O)C(C)C C77506 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.3 C=C[C@H](C)[C@H](C)O D85605 [0,1,0,0,0,0|1,0,2]=4 48 B6R0.3 C=C[C@H](C)[C@H](C)O D85606 [0,1,0,0,0,0|1,0,2]=4 49 B6R0.3 C=C[C@H](N)C(=O)O 33549 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.3 C=C[C@H](N)C(=O)O 33604 [0,1,0,0,0,0|1,0,2]=4 51 B6R0.3 C=C[C@H](N)C(=O)O F31266 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,1,0,0,0,0|1,0,1]=3 53 B6R0.3 CC(C)[C@H](Br)C=O AT22275 [0,1,0,0,0,0|1,0,2]=4 54 B6R0.3 CCC(=O)C(N)=S 94003 [0,1,0,0,0,0|1,1,1]=4 55 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,1,0,0,0,0|1,0,2]=4 56 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,1,0,0,0,0|1,0,2]=4 57 B6R0.3 C[C@H](C#N)C(=O)O C77562 [0,1,0,0,0,0|1,0,2]=4 58 B6R0.3 C[C@H](ON)C(=O)O AT14508 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,1,0,0,0,0|1,0,0]=2 60 B6R0.8 [2H]C([2H])(C=O)CC D98579 [0,1,0,0,0,0|1,0,2]=4 61 B6R0.9 CC[C@H](C#N)C=O 81909 [0,1,0,0,0,0|0,0,3]=4 62 B6R1.2 CC1=CN=CO1 C77581 [0,0,0,1,0,0|2,0,1]=4 63 B6R1.2 CC1=NSC=C1 AC6637 [0,0,0,1,0,0|1,1,1]=4 64 B6R1.2 ClC1=CSN=C1 F13704 [0,0,0,1,0,0|2,1,0]=4 65 B6R1.2 OC1=CON=C1 AT21052 [0,0,0,1,0,0|2,0,1]=4 66 B3R0.1 [2H]OC=O D99054 [2,0,0,0,0,0|2,0,0]=4 67 B3R0.2 CC(=N)N T70291 [2,0,0,0,0,0|2,0,0]=4 68 B3R0.2 CC(=O)O 41449 [2,0,0,0,0,0|1,0,0]=3 69 B3R0.2 CC(=O)[O-] D76174 [2,0,0,0,0,0|1,0,0]=3 70 B3R0.2 CC(=O)[O-] F20820 [2,0,0,0,0,0|1,0,0]=3 71 B3R0.2 CC(=O)[O-] T72577 [2,0,0,0,0,0|1,0,0]=3 72 B3R0.2 CC(C)N T72805 [2,0,0,0,0,0|1,0,1]=4 73 B3R0.2 CC([15NH2])=O 41452 [2,0,0,0,0,0|1,0,0]=3 74 B3R0.2 C[13C](=O)[O-] D99050 [2,0,0,0,0,0|1,0,0]=3 75 B3R0.2 C[S@@](N)=O A10759 [2,0,0,0,0,0|2,0,0]=4 76 B3R0.2 N[13C](N)=O 41441 [2,0,0,0,0,0|2,0,0]=4 77 B3R0.2 O=C([O-])[O-] H11985 [2,0,0,0,0,0|2,0,0]=4 78 B3R0.2 [2H]C(=O)O T73068 [2,0,0,0,0,0|2,0,0]=4 79 B3R0.2 [2H]C(=O)[O-] D97993 [2,0,0,0,0,0|2,0,0]=4 80 B3R0.2 [2H]C(N)=O D97871 [2,0,0,0,0,0|2,0,0]=4 81 B3R0.2 [2H]N(C)C D98629 [2,0,0,0,0,0|2,0,0]=4 82 B5R0.1 C=C(C)CCC D91296 [1,1,0,0,0,0|0,0,1]=3 83 B5R0.1 C=CCC(=C)C T72918 [1,1,0,0,0,0|0,0,1]=3 84 B5R0.1 CC#CC(C)=O AC8567 [1,1,0,0,0,0|0,0,1]=3 85 B5R0.1 CC(=O)CCBr D82681 [1,1,0,0,0,0|0,0,1]=3 86 B5R0.1 CC(C)\C=N\O D77551 [1,1,0,0,0,0|0,0,2]=4 87 B5R0.1 CNCC(C)=O 72642 [1,1,0,0,0,0|0,0,1]=3 88 B5R0.1 CONC(C)=O AT24901 [1,1,0,0,0,0|1,0,0]=3 89 B5R0.1 CONC(N)=O AT24902 [1,1,0,0,0,0|2,0,0]=4 90 B5R0.1 C[S@](=O)CCN AT24516 [1,1,0,0,0,0|1,0,1]=4 91 B5R0.1 C[S@](=O)CCN AT24517 [1,1,0,0,0,0|1,0,1]=4 92 B5R0.1 C[S@](=O)CCO E72546 [1,1,0,0,0,0|1,0,1]=4 93 B5R0.1 C\C(I)=C/CI AC6903 [1,1,0,0,0,0|1,0,0]=3 94 B5R0.1 C\C=C/C(C)C T72834 [1,1,0,0,0,0|0,0,2]=4 95 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [1,1,0,0,0,0|2,0,0]=4 96 B5R0.1 NCCC(=O)O T70551 [1,1,0,0,0,0|1,0,1]=4 97 B5R0.1 NCCC(N)=O AC6190 [1,1,0,0,0,0|1,0,1]=4 98 B5R0.1 [2H]C(=O)OCC D98566 [1,1,0,0,0,0|1,0,1]=4 99 B5R0.4 CC(C)(C)Cl=O D90846 [1,1,0,0,0,0|1,0,1]=4 100 B5R0.4 [2H]C([2H])(C)C=O D98006 [1,1,0,0,0,0|1,0,1]=4 101 B5R0.5 C=C(C)C(=O)[O-] F14145 [1,1,0,0,0,0|0,0,0]=2 102 B5R0.5 CC(=O)[C@H](C)N 91522 [1,1,0,0,0,0|0,0,1]=3 103 B5R0.5 CC(C)C(=O)O A11457 [1,1,0,0,0,0|0,0,1]=3 104 B5R0.5 CC(C)S(=O)[O-] AT25017 [1,1,0,0,0,0|1,0,1]=4 105 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,1,0,0,0,0|0,0,1]=3 106 B5R0.5 CC(C)[S@](=O)[O-] C11403 [1,1,0,0,0,0|1,0,1]=4 107 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [1,1,0,0,0,0|1,0,1]=4 108 B5R0.5 C[C@H](F)C(=O)O 36890 [1,1,0,0,0,0|1,0,1]=4 109 B5R0.5 C[C@H](N)C(N)=O FD21067 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [1,1,0,0,0,0|1,0,1]=4 111 B5R0.5 [2H]C(=O)N(C)C D99052 [1,1,0,0,0,0|1,0,0]=3 112 B5R0.5 [2H]N(C)C(C)=O D99692 [1,1,0,0,0,0|1,0,0]=3 113 B5R0.2 CO\C=C\C#N F16426 [1,1,0,0,0,0|1,0,1]=4 114 B5R0.2 C\C=C\CCN AT22492 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.2 C=CC(=O)C=C(C)C F12626 [0,2,0,0,0,0|2,0,0]=4 116 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,2,0,0,0,0|0,0,1]=3 117 B7R0.2 CN(C)\C=C(/Br)C=O AT21684 [0,2,0,0,0,0|1,0,0]=3 118 B7R0.2 C\C(C=O)=C\N(C)C F13117 [0,2,0,0,0,0|0,0,0]=2 119 B7R0.3 COC(=O)\C=C\C=O D90666 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,2,0,0,0,0|0,0,2]=4 121 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,2,0,0,0,0|1,0,1]=4 122 B7R0.7 CCS[C@@H](C)CC=O D86335 [0,2,0,0,0,0|0,0,2]=4 123 B7R0.10 C=C(CC)C(=O)OC 82635 [0,2,0,0,0,0|0,0,2]=4 124 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,2,0,0,0,0|0,0,1]=3 125 B7R0.10 COC(=O)[C@@H](Cl)C=O 89839 [0,2,0,0,0,0|1,0,1]=4 126 B7R0.10 COC(=O)[C@H](C)OC 29231 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.10 COC(=O)\C(C)=C\Br 74621 [0,2,0,0,0,0|1,0,0]=3 128 B7R0.10 COC(=O)\C(C)=C\O 91385 [0,2,0,0,0,0|0,0,1]=3 129 B7R0.10 C\C(CO)=C(/C)CO C92112 [0,2,0,0,0,0|0,0,2]=4 130 B7R0.11 CCOC(C)(C)C=O F20263 [0,2,0,0,0,0|0,0,2]=4 131 B7R0.11 COCC(C)(C)C=O D84794 [0,2,0,0,0,0|0,0,2]=4 132 B7R0.13 C=C[C@](C)(O)C(=O)O AT23392 [0,2,0,0,0,0|0,0,2]=4 133 B7R0.13 CC[C@](C)(N)C(=O)O 75102 [0,2,0,0,0,0|0,0,2]=4 134 B7R0.13 COC(C)(C)C(C)=O S10204 [0,2,0,0,0,0|1,0,1]=4 135 B7R0.14 C\C=C(/C)C(C)(C)C D92448 [0,2,0,0,0,0|1,0,1]=4 136 B7R0.15 CCC(CC)C(N)=O AC2944 [0,2,0,0,0,0|0,0,2]=4 137 B7R0.15 CC[C@@H](CN)C(=O)O 97589 [0,2,0,0,0,0|0,0,2]=4 138 B7R0.15 COC(OC)C(=O)O AT19758 [0,2,0,0,0,0|1,0,1]=4 139 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,2,0,0,0,0|1,0,1]=4 140 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,2,0,0,0,0|1,0,1]=4 141 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,2,0,0,0,0|1,0,0]=3 142 B7R0.16 [2H]C([2H])=C([2H])C(N)=O D98848 [0,2,0,0,0,0|2,0,0]=4 143 B5R1.2 O=C1CNC1 D87722 [1,0,0,1,0,0|1,0,1]=4 144 B5R1.3 C=CC1CC1 59738 [1,0,0,1,0,0|1,0,1]=4 145 B7R1.1 CNC1=CNN=C1 AT23101 [0,1,0,1,0,0|2,0,0]=4 146 B7R1.1 ClCC1=CSC=C1 AT17055 [0,1,0,1,0,0|0,1,1]=4 147 B7R1.1 NCC1=CNN=C1 83328 [0,1,0,1,0,0|2,0,0]=4 148 B7R1.1 NCC1=COC=C1 61502 [0,1,0,1,0,0|0,0,2]=4 149 B7R1.1 NCC1=CSN=C1 AT21214 [0,1,0,1,0,0|1,1,0]=4 150 B7R1.1 O=CC1=CSN=C1 83208 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.1 O=CC1=CSN=N1 A51062 [0,1,0,1,0,0|2,0,0]=4 152 B7R1.2 CC1=CC(Br)=CO1 I11460 [0,1,0,1,0,0|1,0,1]=4 153 B7R1.2 CC1=CC(N)=CS1 27442 [0,1,0,1,0,0|1,1,0]=4 154 B7R1.2 CC1=CC=C(S)S1 AT16550 [0,1,0,1,0,0|0,1,1]=4 155 B7R1.2 CC1=CN=C(C)O1 AC5679 [0,1,0,1,0,0|1,0,0]=3 156 B7R1.2 CC1=CN=C(Cl)O1 AT18559 [0,1,0,1,0,0|2,0,0]=4 157 B7R1.2 CC1=CN=C(N)N1 27977 [0,1,0,1,0,0|2,0,0]=4 158 B7R1.2 CC1=COC(Br)=N1 AT18461 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.2 CC1=COC(Cl)=N1 A51023 [0,1,0,1,0,0|1,0,1]=4 160 B7R1.2 CC1=CSC(N)=C1 N12877 [0,1,0,1,0,0|0,1,1]=4 161 B7R1.2 CC1=CSC(N)=C1 S11464 [0,1,0,1,0,0|0,1,1]=4 162 B7R1.2 CC1=CSC(S)=C1 AT16548 [0,1,0,1,0,0|0,1,1]=4 163 B7R1.2 CC1=NC(N)=CS1 AC2762 [0,1,0,1,0,0|1,1,0]=4 164 B7R1.2 CC1=NC=C(Br)O1 AT18670 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.2 CC1=NC=C(Cl)S1 AT15021 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.2 CC1=NC=C(N)S1 D85841 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.2 CN1C=C(F)C=N1 D79458 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.2 CN1C=CC(N)=C1 77871 [0,1,0,1,0,0|2,0,0]=4 169 B7R1.2 CN1C=C[N+](C)=C1 91466 [0,1,0,1,0,0|2,0,0]=4 170 B7R1.2 CN1C=NC(=O)N1 AT21263 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.2 CN1CCC(=O)C1 64219 [0,1,0,1,0,0|1,0,1]=4 172 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,1,0,1,0,0|1,0,1]=4 173 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,1,0,1,0,0|1,0,1]=4 174 B7R1.2 O=C1CCC(=S)N1 N13285 [0,1,0,1,0,0|1,0,1]=4 175 B7R1.2 O=C1CNC(=O)S1 C15052 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.2 O=C1NC(O)=CS1 D73417 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.3 CC1=CCOCC1 F17726 [0,1,0,1,0,0|0,0,2]=4 178 B7R1.3 O=C1C=NCN=C1 36727 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.4 CC1=C(Br)C=NN1 O11185 [0,1,0,1,0,0|2,0,0]=4 180 B7R1.4 CC1=C(Br)OC=C1 F53471 [0,1,0,1,0,0|0,0,2]=4 181 B7R1.4 CC1=C(C)CNC1 AT22666 [0,1,0,1,0,0|1,0,1]=4 182 B7R1.4 CC1=C(I)NN=C1 72687 [0,1,0,1,0,0|2,0,0]=4 183 B7R1.4 CC1=C(N)C=NO1 AT19805 [0,1,0,1,0,0|1,0,1]=4 184 B7R1.4 CC1=C(N)N=CN1 C15418 [0,1,0,1,0,0|2,0,0]=4 185 B7R1.4 CC1=C(N)NN=C1 P11216 [0,1,0,1,0,0|2,0,0]=4 186 B7R1.4 CC1=C(S)C=CS1 A10974 [0,1,0,1,0,0|0,1,1]=4 187 B7R1.4 CC1=CNN=C1I 72684 [0,1,0,1,0,0|2,0,0]=4 188 B7R1.4 CC1=NNC=C1Cl AT10929 [0,1,0,1,0,0|2,0,0]=4 189 B7R1.4 CC1=NOC=C1N AT19806 [0,1,0,1,0,0|1,0,1]=4 190 B7R1.4 CN1C=NNC1=O AT21258 [0,1,0,1,0,0|2,0,0]=4 191 B7R1.4 CN1N=CNC1=O AT21264 [0,1,0,1,0,0|2,0,0]=4 192 B7R1.4 C[C@H]1CCNC1=O C74322 [0,1,0,1,0,0|0,0,2]=4 193 B7R1.4 C[C@H]1CNCC1=O F13737 [0,1,0,1,0,0|0,0,2]=4 194 B7R1.4 C[C@H]1COCC1=O AT13358 [0,1,0,1,0,0|0,0,2]=4 195 B7R1.4 O=C1CCCC1=O AC2232 [0,1,0,1,0,0|1,0,1]=4 196 B7R1.10 C=C1CC(C=O)C1 55091 [0,1,0,1,0,0|0,0,2]=4 197 B7R1.10 C=C[C@@H]1CC(=O)N1 AT19037 [0,1,0,1,0,0|0,0,2]=4 198 B7R1.10 CCC1CC(=O)C1 P12513 [0,1,0,1,0,0|0,0,2]=4 199 B7R1.25 CC1(C=O)CCC1 90943 [0,1,0,1,0,0|0,0,2]=4