0 B8R0.5 CC(C)OC(=O)OCI D73860 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.5 CCCC(=O)CC(C)C T72726 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.5 CCC[C@H](C)OC(C)=O 73904 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.5 CCC[C@H](N)CC(=O)O N15479 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.5 CCC[C@H](N)CC(=O)O N15480 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.5 CCOC(=O)C[C@H](C)N H11544 [0,0,0,0,0,0|1,0,1]=2 6 B8R0.5 CCOC(=O)C[S+](C)C AT26589 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.2 CC(C)CC(=O)CN F50535 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.2 CC\C(C)=C/C(=O)O 64163 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.2 COC(=O)CN(C)C F21349 [1,0,0,0,0,0|2,0,0]=3 11 B7R0.2 COC(=O)C[C@H](C)N N13255 [1,0,0,0,0,0|1,0,1]=3 12 B7R0.4 CCNCCC(N)=O A11725 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.4 CC\C=C/CC(=O)O F18341 [1,0,0,0,0,0|2,0,0]=3 14 B7R0.7 CCOC(=O)C=[N+]=[N-] D87242 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.7 CCOC(=O)CCN F19878 [1,0,0,0,0,0|1,0,1]=3 16 B7R0.7 CCOC(=O)\C=C\[O-] P10114 [1,0,0,0,0,0|0,0,2]=3 17 B7R0.7 CCSC(=O)OCI C77591 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.7 CCS[C@@H](C)CC=O D86335 [1,0,0,0,0,0|1,1,1]=4 19 B9R0.4 CCOCC(=O)OC(C)C 94622 [0,1,0,0,0,0|2,0,1]=4 20 B9R0.6 C=C(C)C(=O)C(=O)OCC 90758 [0,1,0,0,0,0|1,0,1]=3 21 B9R0.6 CCOC(=O)[C@@H](F)C(=O)O C91038 [0,1,0,0,0,0|1,0,0]=2 22 B9R0.6 CCOC(=O)[C@@H](N)C(C)=O 93013 [0,1,0,0,0,0|0,0,0]=1 23 B9R0.6 CCOC(=O)\C(C)=C(\C)N 96849 [0,1,0,0,0,0|1,0,1]=3 24 B9R0.34 C=C[C@@H](O)CC(=O)OCC AC6052 [0,1,0,0,0,0|0,0,3]=4 25 B9R0.34 CCC[C@H](N)CC(=O)OC N15477 [0,1,0,0,0,0|2,0,1]=4 26 B9R0.34 CCOC(=O)C[C@H](O)CBr 11423 [0,1,0,0,0,0|0,0,2]=3 27 B9R0.34 CCOC(=O)C[C@H](O)CI CS2877 [0,1,0,0,0,0|0,0,2]=3 28 B9R0.34 CCOC(=O)\C=C(/C)CBr H10647 [0,1,0,0,0,0|1,0,1]=3 29 B9R0.44 CCOC(=O)CS(N)(=O)=O AC6353 [0,1,0,0,0,0|2,0,0]=3 30 B9R0.44 CCOC(=O)NC(C)(C)C AC9360 [0,1,0,0,0,0|2,0,1]=4 31 B9R0.58 CCNS(=O)(=O)CC(=O)O AT20627 [0,1,0,0,0,0|3,0,0]=4 32 B9R1.13 CC(=O)C=C1CCCC1 F13249 [0,0,0,1,0,0|2,0,1]=4 33 B9R1.13 CC(=O)CC1CCCC1 N12760 [0,0,0,1,0,0|2,0,1]=4 34 B9R1.13 CC(=O)CN1CCCC1 F50500 [0,0,0,1,0,0|3,0,0]=4 35 B9R1.22 CC[C@@H]1NC(=O)OC1=O AC5827 [0,0,0,1,0,0|3,0,0]=4 36 B9R1.22 CC[C@@H]1NC(=O)OC1=O AC7387 [0,0,0,1,0,0|3,0,0]=4 37 B9R1.34 CC1CC(=O)CC(C)N1 F12422 [0,0,0,1,0,0|2,0,1]=4 38 B9R1.34 CC1CC(=O)CC(C)S1 89934 [0,0,0,1,0,0|1,1,1]=4 39 B9R1.34 CC1CC(=O)NC(=O)C1 D73894 [0,0,0,1,0,0|2,0,0]=3 40 B9R1.34 C[C@H]1CC(=O)C[C@@H](C)N1 S11085 [0,0,0,1,0,0|2,0,1]=4 41 B9R1.34 C[C@H]1CC(=O)C[C@H](C)O1 P14538 [0,0,0,1,0,0|1,0,1]=3 42 B9R1.41 CC(=O)N1C=COC1=O C16070 [0,0,0,1,0,0|1,0,2]=4 43 B9R1.41 CC(=O)[C@@H]1CCCC1=O F17111 [0,0,0,1,0,0|1,0,0]=2 44 B9R1.41 CC(C)[C@@H]1CCNC1=O D72753 [0,0,0,1,0,0|2,0,1]=4 45 B9R1.41 CN(C)[C@H]1CCNC1=O AT19092 [0,0,0,1,0,0|3,0,0]=4 46 B9R1.41 C[C@@H]1OCC[C@@H]1C(=O)O W10213 [0,0,0,1,0,0|2,0,1]=4 47 B9R1.48 CN1CCCNC(=O)C1 AT20054 [0,0,0,1,0,0|3,0,0]=4 48 B9R1.66 O=C1CCCS(=O)(=O)C1 AT13044 [0,0,0,1,0,0|3,0,0]=4 49 B9R1.137 O=C(C[N+](=O)[O-])C1CC1 W10351 [0,0,0,1,0,0|3,0,0]=4 50 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,0,0,0,1,0|2,0,0]=3 51 B7R0.5 CCOC(=N)C(C)C W12825 [0,0,0,0,1,0|2,0,1]=4 52 B7R0.5 CN(C)C(=O)OCCl C77477 [0,0,0,0,1,0|3,0,0]=4 53 B9R0.48 CCOC(=O)\C=C\C(C)C W15771 [0,0,0,0,0,1|1,0,2]=4 54 B6R0.1 CCNC(=O)OC C16084 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.1 CCOC(=N)CCl AC8745 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.1 CCOC(=S)SC AC9840 [2,0,0,0,0,0|1,1,0]=4 57 B6R0.1 COCC(=O)CCl D85993 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.1 COCC(=O)OC F53343 [2,0,0,0,0,0|1,0,0]=3 59 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [2,0,0,0,0,0|1,0,1]=4 60 B6R0.2 C\C(I)=C\C(=O)O W11497 [2,0,0,0,0,0|1,0,1]=4 61 B6R0.4 CCNCC(=O)O T72729 [2,0,0,0,0,0|2,0,0]=4 62 B6R0.4 CCONC(C)=O AT24904 [2,0,0,0,0,0|1,0,0]=3 63 B6R0.4 COCOC(C)=O D72003 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.6 CCO\C=C\C=O F18326 [2,0,0,0,0,0|0,0,1]=3 65 B8R0.2 COC(=O)[C@H](Cl)C(=O)Cl AT22453 [1,1,0,0,0,0|1,0,0]=3 66 B8R0.16 COC(=CC(C)=O)OC A50819 [1,1,0,0,0,0|0,0,2]=4 67 B8R0.19 CC[C@H](N)CC(=O)OC F16995 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.19 CC[C@H](O)CC(=O)OC C15994 [1,1,0,0,0,0|0,0,2]=4 69 B8R0.19 COC(=O)CC(=O)CBr S11869 [1,1,0,0,0,0|0,0,0]=2 70 B8R0.19 COC(=O)\C=C(/N)CF AC7444 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.23 CC(C)CC(=O)C(C)C T70480 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.24 COC(=O)CC(C)(C)N C77552 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.7 CCO\C=C\CN(C)C F17829 [1,1,0,0,0,0|2,0,0]=4 74 B8R0.7 O=C(O)CCOCCBr C70446 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.7 O=C(O)CCOCCO C70447 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.8 CCOC[C@H](N)C(=O)O AT12801 [1,1,0,0,0,0|1,0,1]=4 77 B8R0.1 CCOC(=O)NCCN AT13715 [1,1,0,0,0,0|1,0,1]=4 78 B8R0.1 CCOC(=O)\C=C\CN 86087 [1,1,0,0,0,0|0,0,1]=3 79 B8R0.3 C#C[C@@H](O)C(=O)OCC T71981 [1,1,0,0,0,0|0,0,2]=4 80 B8R0.3 C=C(CC)C(=O)OCC 97591 [1,1,0,0,0,0|0,0,2]=4 81 B8R0.3 CCOC(=O)[C@@H](C)CN A10614 [1,1,0,0,0,0|1,0,1]=4 82 B8R0.3 CCOC(=O)[C@@H](C)CO AB7220 [1,1,0,0,0,0|0,0,2]=4 83 B8R0.3 CCOC(=O)[C@@H](Cl)C=N L10141 [1,1,0,0,0,0|1,0,0]=3 84 B8R0.3 CCOC(=O)[C@H](C)NC D87311 [1,1,0,0,0,0|1,0,0]=3 85 B8R0.3 CCOC(=O)[C@H](C)OC 90999 [1,1,0,0,0,0|1,0,0]=3 86 B8R0.3 CCOC(=O)\C(Cl)=N\C AC2255 [1,1,0,0,0,0|1,0,1]=4 87 B10R0.26 CCOC(=O)C[C@H](N)C(C)C F53416 [0,1,0,0,0,1|1,0,1]=4 88 B10R0.26 CCOC(=O)N[C@@H](C)C(=O)O 93835 [0,1,0,0,0,1|1,0,0]=3 89 B10R0.26 CCOC(=O)N[C@@H](C)C(=O)O 93836 [0,1,0,0,0,1|1,0,0]=3 90 B10R0.32 CCOC(=O)C(=O)CC(C)C 25233 [0,1,0,0,0,1|1,0,1]=4 91 B10R0.109 CCOC(=O)CCS(=O)(=O)Cl AC2764 [0,1,0,0,0,1|2,0,0]=4 92 B10R0.35 CCCC(=O)[C@H](C)C(=O)ON W18321 [0,2,0,0,0,0|2,0,0]=4 93 B10R0.35 CCOC(=O)[C@@H](Cl)C(=O)CC D87881 [0,2,0,0,0,0|0,0,0]=2 94 B10R0.36 C=C(Cl)C(C)(C)C(=O)OCC A10157 [0,2,0,0,0,0|1,0,1]=4 95 B10R0.36 CCOC(=O)C(C)(C)C(N)=S W18276 [0,2,0,0,0,0|1,1,0]=4 96 B10R0.36 CCOC(=O)C(F)(F)C(=O)O C93221 [0,2,0,0,0,0|1,0,0]=3 97 B10R0.36 CCOC(=O)C(F)(F)[C@H](C)O N13042 [0,2,0,0,0,0|0,0,2]=4 98 B10R0.36 CCOC(=O)[C@@](C)(Br)C(C)=O 21223 [0,2,0,0,0,0|0,0,0]=2 99 B10R0.2 CCCC(=O)CC(=O)CCC AC4162 [0,2,0,0,0,0|1,0,0]=3 100 B10R0.2 CCC[C@H](N)CC(=O)OCC N12292 [0,2,0,0,0,0|1,0,1]=4 101 B10R0.7 C=CC(C)(C)CC(=O)OCC 28251 [0,2,0,0,0,0|1,0,1]=4 102 B10R0.7 CCOC(=O)CS(=O)(=O)CC AC5826 [0,2,0,0,0,0|1,0,0]=3 103 B10R0.34 CCOC(=O)C=C(SC)SC AC8748 [0,2,0,0,0,0|0,1,1]=4 104 B10R0.31 CC(C)(C)OC(=O)CC(=O)[O-] D72690 [0,2,0,0,0,0|1,0,0]=3 105 B10R0.31 C[C@H](O)CC(=O)OC(C)(C)C 23505 [0,2,0,0,0,0|0,0,2]=4 106 B10R0.31 C[C@H](O)CC(=O)OC(C)(C)C AT12506 [0,2,0,0,0,0|0,0,2]=4 107 B10R0.31 C[C@H](O)CC(=O)OC(C)(C)C AT12509 [0,2,0,0,0,0|0,0,2]=4 108 B8R1.1 CC[C@H]1CCC(=O)C1 W18649 [1,0,0,1,0,0|1,0,1]=4 109 B8R1.4 CN1CCCC(=O)C1 C14007 [1,0,0,1,0,0|2,0,0]=4 110 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [1,0,0,1,0,0|1,0,1]=4 111 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [1,0,0,1,0,0|1,0,1]=4 112 B8R1.4 O=C1C=C(Cl)CCC1 D86029 [1,0,0,1,0,0|1,0,1]=4 113 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [1,0,0,1,0,0|0,0,2]=4 114 B8R1.4 O=C1CSCC(=O)N1 AT12015 [1,0,0,1,0,0|2,0,0]=4 115 B8R1.18 C[C@@H]1NC(=O)NC1=O A12693 [1,0,0,1,0,0|2,0,0]=4 116 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21041 [1,0,0,1,0,0|2,0,0]=4 117 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21044 [1,0,0,1,0,0|2,0,0]=4 118 B8R1.18 C[C@@H]1OC(=O)NC1=O D75118 [1,0,0,1,0,0|2,0,0]=4 119 B8R1.18 C[C@@H]1SC(=O)NC1=O D73569 [1,0,0,1,0,0|2,0,0]=4 120 B8R1.18 N[C@H]1CC(=O)NC1=O AT18952 [1,0,0,1,0,0|2,0,0]=4 121 B8R1.18 N[C@H]1CC(=O)NC1=O AT18959 [1,0,0,1,0,0|2,0,0]=4 122 B8R1.18 N[C@H]1CC(=O)NC1=O AT18960 [1,0,0,1,0,0|2,0,0]=4 123 B8R1.34 CC(=O)C=C1CCC1 F20871 [1,0,0,1,0,0|1,0,1]=4 124 B8R1.7 CC(=O)[C@@H]1CCCN1 F13089 [1,0,0,1,0,0|2,0,0]=4 125 B8R1.7 CC(=O)[C@@H]1CCCO1 74204 [1,0,0,1,0,0|2,0,0]=4 126 B8R1.7 CC(=O)[C@H]1CCNC1 78818 [1,0,0,1,0,0|1,0,1]=4 127 B8R1.7 O=C(Cl)[C@H]1CCOC1 A12769 [1,0,0,1,0,0|1,0,1]=4 128 B8R1.8 CCCC1=NCCO1 T72500 [1,0,0,1,0,0|1,0,1]=4 129 B8R1.11 CC[C@H]1CCNC1=O AT18851 [1,0,0,1,0,0|1,0,1]=4 130 B8R1.11 CO[C@H]1CCCC1=O AT25997 [1,0,0,1,0,0|2,0,0]=4 131 B8R1.37 CCOC(=O)[C@@H]1CO1 A10023 [1,0,0,1,0,0|1,0,0]=3 132 B8R1.5 C=C1CCCNC1=O D80229 [0,0,0,1,1,0|2,0,0]=4 133 B8R1.5 O=C1CCCC=C1I 62778 [0,0,0,1,1,0|2,0,0]=4 134 B8R1.5 O=C1NCCNC1=O AT12017 [0,0,0,1,1,0|2,0,0]=4 135 B8R1.5 O=C1OCCC=C1Br AC2797 [0,0,0,1,1,0|1,0,1]=4 136 B10R1.30 CCN1CC(=O)NCC1=O AT13734 [0,0,0,1,0,1|1,0,0]=3 137 B10R1.30 CC[C@@H]1NC(=O)CNC1=O D72769 [0,0,0,1,0,1|2,0,0]=4 138 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O 93924 [0,0,0,1,0,1|1,0,0]=3 139 B10R1.64 O=C(O)CN1CCSC1=O AT20229 [0,0,0,1,0,1|1,1,0]=4 140 B10R1.64 O=C(O)C[C@H]1CCNC1=O AT19070 [0,0,0,1,0,1|2,0,0]=4 141 B10R1.140 CCOC(=O)C1CC(F)C1 C93311 [0,0,0,1,0,1|1,0,1]=4 142 B10R1.140 CCOC(=O)C1CC(I)C1 93588 [0,0,0,1,0,1|1,0,1]=4 143 B10R1.211 O=C(O)CCC(=O)C1CC1 C15943 [0,0,0,1,0,1|2,0,0]=4 144 B10R1.94 CCOC1=C(Br)C(=O)CC1 AC9169 [0,1,0,1,0,0|1,0,1]=4 145 B10R1.291 CC(=O)[C@@]1(F)CCOC1=O 93157 [0,1,0,1,0,0|0,0,0]=2 146 B10R1.291 C[C@@]1(C(=O)O)CCNC1=O AT19086 [0,1,0,1,0,0|2,0,0]=4 147 B10R1.27 COC(=O)C[C@H]1CCCO1 F52226 [0,1,0,1,0,0|1,0,1]=4 148 B10R1.135 CCOC(=O)[C@H]1C[C@@H]1CO AT10667 [0,1,0,1,0,0|0,0,2]=4 149 B10R1.135 CCOC(=O)[C@H]1C[C@@H]1CO AT11298 [0,1,0,1,0,0|0,0,2]=4 150 B10R1.329 CC1(C)CC(=O)NC(=O)N1 F17286 [0,1,0,1,0,0|2,0,0]=4 151 B10R2.32 O=C1COC2OCCC12 91362 [0,0,0,2,0,0|0,0,2]=4 152 B10R2.316 O=C1CC2(C1)OCCO2 P20305 [0,0,0,2,0,0|0,0,2]=4 153 B6R0.3 C=C(CC)C(=O)O 81925 [1,0,0,0,1,0|2,0,0]=4 154 B6R0.3 CCC(=O)C(N)=S 94003 [1,0,0,0,1,0|1,1,0]=4