0 B8R0.8 C=C(C)C(=O)OCCBr T70933 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.8 CC(C)C(=O)CCC#N F51230 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.8 CCCCC(=O)[C@H](C)N D78735 [0,0,0,0,0,0|3,0,0]=3 3 B8R0.8 CN(C)C(=O)NCCO AT23088 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.3 C#CCNC(=O)CBr AT23362 [1,0,0,0,0,0|2,0,1]=4 5 B7R0.3 CCC(=O)OCOC D72002 [1,0,0,0,0,0|3,0,0]=4 6 B7R0.3 CCCNC(=O)CN C78397 [1,0,0,0,0,0|2,0,0]=3 7 B7R0.3 CCONC(=O)CN AT14835 [1,0,0,0,0,0|3,0,0]=4 8 B7R0.3 CNC(=O)NCCO AT23083 [1,0,0,0,0,0|1,0,0]=2 9 B7R0.3 CNC(=O)OCCO AT13707 [1,0,0,0,0,0|2,0,0]=3 10 B7R0.3 COC(=O)CCCN 32601 [1,0,0,0,0,0|3,0,0]=4 11 B7R0.3 COC(=O)NCCN AT13709 [1,0,0,0,0,0|2,0,0]=3 12 B7R0.3 COC(=O)\C=C\CO AT12483 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.4 OCCNCC(F)F AT25468 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.5 CC(C)C(=O)NCO 81303 [1,0,0,0,0,0|1,0,0]=2 15 B7R0.5 CC(C)[C@@H](N)CCO F53378 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.5 CC(C)[C@@H](N)CCO F53539 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.5 CC(C)[C@@H](N)CCO F53816 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.5 CCOC(=N)C(C)C W12825 [1,0,0,0,0,0|3,0,0]=4 19 B7R0.5 CN(C)C(=O)CCCl F53638 [1,0,0,0,0,0|3,0,0]=4 20 B7R0.5 CN(C)C(=O)CCN P17578 [1,0,0,0,0,0|3,0,0]=4 21 B9R0.3 CC(F)(F)C(=O)NCCO 86672 [0,1,0,0,0,0|1,0,0]=2 22 B9R0.3 NCCNC(=O)C(F)(F)Br W16498 [0,1,0,0,0,0|3,0,0]=4 23 B9R0.7 CC(C)COC(=O)[C@H](C)N F52315 [0,1,0,0,0,0|3,0,0]=4 24 B9R0.7 CC(C)COC(=O)[C@H](C)N F52321 [0,1,0,0,0,0|3,0,0]=4 25 B9R0.47 CCCCOC(=O)C(O)O F17058 [0,1,0,0,0,0|3,0,0]=4 26 B9R0.47 CCCCOC(=O)[C@H](C)N F52316 [0,1,0,0,0,0|3,0,0]=4 27 B9R0.51 CN(C)S(=O)(=O)NCCO AT20330 [0,1,0,0,0,0|3,0,0]=4 28 B9R1.5 C[C@@H]1OCCCNC1=O 73063 [0,0,0,1,0,0|1,0,0]=2 29 B9R1.5 N[C@H]1CSCCNC1=O C16734 [0,0,0,1,0,0|1,1,0]=3 30 B9R1.5 O=C1CCCCC[C@@H]1Br AT20921 [0,0,0,1,0,0|3,0,0]=4 31 B9R1.5 O=C1CCCCC[C@@H]1Cl T71318 [0,0,0,1,0,0|3,0,0]=4 32 B9R1.5 O=C1NCCCC[C@@H]1Br F50955 [0,0,0,1,0,0|2,0,0]=3 33 B9R1.6 CC(C)[C@@H]1COCCN1 A50783 [0,0,0,1,0,0|2,0,1]=4 34 B9R1.6 CC(C)[C@@H]1COCCN1 F13098 [0,0,0,1,0,0|2,0,1]=4 35 B9R1.6 CC(C)[C@@H]1COCCN1 F19078 [0,0,0,1,0,0|2,0,1]=4 36 B9R1.6 C[C@H](O)[C@@H]1CNCCN1 91581 [0,0,0,1,0,0|2,0,1]=4 37 B9R1.6 C[C@H](O)[C@@H]1CNCCN1 91584 [0,0,0,1,0,0|2,0,1]=4 38 B9R1.106 CC1(C)C(=O)NC[C@@H]1N P14864 [0,0,0,1,0,0|2,0,0]=3 39 B6R0.1 CCNC(=O)OC C16084 [2,0,0,0,0,0|1,0,0]=3 40 B6R0.1 CC[C@H](N)CCO AT22371 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.1 CONC(=O)CCl AT14830 [2,0,0,0,0,0|2,0,0]=4 42 B6R0.1 C[C@H](CO)CCO 96740 [2,0,0,0,0,0|1,0,1]=4 43 B6R0.1 C\C(=C\CO)CO C92111 [2,0,0,0,0,0|1,0,1]=4 44 B6R0.1 N[C@H](CO)CCO AB10001 [2,0,0,0,0,0|1,0,1]=4 45 B6R0.1 O=C(CCCl)NO AC8818 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.4 C=C(C)CCCO 71061 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.4 CCNC[C@H](C)O 91070 [2,0,0,0,0,0|0,0,1]=3 48 B6R0.4 CCONC(C)=O AT24904 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.4 C[C@H](N)CCCO AT20758 [2,0,0,0,0,0|1,0,1]=4 50 B6R0.4 C[C@H](O)CCCBr A11305 [2,0,0,0,0,0|1,0,1]=4 51 B6R0.4 C[C@H](O)CCCN AT20756 [2,0,0,0,0,0|1,0,1]=4 52 B6R0.4 NC(=O)CCCO AT20755 [2,0,0,0,0,0|2,0,0]=4 53 B6R0.4 NC(=S)NCCO AT24984 [2,0,0,0,0,0|1,1,0]=4 54 B6R0.4 NCCCC(=O)O T70552 [2,0,0,0,0,0|2,0,0]=4 55 B6R0.6 OCCNCCO AB10274 [2,0,0,0,0,0|0,0,1]=3 56 B6R0.3 CC(O)C(N)CO D75101 [2,0,0,0,0,0|1,0,1]=4 57 B6R0.3 CCC(N)C(C)O N14662 [2,0,0,0,0,0|1,0,1]=4 58 B6R0.3 C[C@@H](O)[C@@H](N)CO D75102 [2,0,0,0,0,0|1,0,1]=4 59 B6R0.3 C[C@@H](O)[C@@H](N)CO D75104 [2,0,0,0,0,0|1,0,1]=4 60 B6R0.3 C[C@H](N)C(=O)NO AT14787 [2,0,0,0,0,0|1,0,0]=3 61 B6R0.3 C[C@H](N)C(=O)NO AT14821 [2,0,0,0,0,0|1,0,0]=3 62 B6R0.3 C[C@H](O)\C(N)=N\O AT25222 [2,0,0,0,0,0|1,0,1]=4 63 B8R0.1 CCNC(=O)NCCO AT23087 [1,1,0,0,0,0|0,0,0]=2 64 B8R0.1 CCOC(=O)NCCN AT13715 [1,1,0,0,0,0|1,0,0]=3 65 B8R0.6 C=CC(=O)NCCCO C77634 [1,1,0,0,0,0|0,0,2]=4 66 B8R0.6 COC(=O)NCCCN AT13710 [1,1,0,0,0,0|2,0,0]=4 67 B8R0.9 C=CC(=O)NC[C@H](C)O AC9846 [1,1,0,0,0,0|0,0,2]=4 68 B8R0.9 CC(C)CNC(=O)CN F21149 [1,1,0,0,0,0|2,0,0]=4 69 B8R0.9 CNC(=O)NCC(=O)O AT23077 [1,1,0,0,0,0|1,0,1]=4 70 B8R0.9 NCC(=O)NCC(F)F C13780 [1,1,0,0,0,0|2,0,0]=4 71 B8R0.19 CC(CO)NC(C)CO O10556 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.14 CC(C)(C)C(=O)NCO 81302 [1,1,0,0,0,0|1,0,0]=3 73 B8R0.23 CC(C)CC(=O)C(C)C T70480 [1,1,0,0,0,0|2,0,0]=4 74 B10R0.28 CC(C)(C)CC(=O)NCCN F21228 [0,1,0,0,0,1|2,0,0]=4 75 B10R0.82 COC(=O)CNC(=O)[C@H](C)N N12101 [0,2,0,0,0,0|1,0,1]=4 76 B10R0.93 CC(N)C(=O)NC(C)C(=O)O A12386 [0,2,0,0,0,0|1,0,1]=4 77 B10R0.93 CC(N)C(=O)N[C@@H](C)C(=O)O A12672 [0,2,0,0,0,0|1,0,1]=4 78 B10R0.98 C[C@H](N)C(=O)NCCC(=O)O C15923 [0,2,0,0,0,0|1,0,0]=3 79 B8R1.1 CC[C@H]1CCC(=O)C1 W18649 [1,0,0,1,0,0|2,0,0]=4 80 B8R1.1 CC[C@H]1CCC(=O)N1 D72846 [1,0,0,1,0,0|1,0,0]=3 81 B8R1.1 CC[C@H]1COC(=O)N1 W10319 [1,0,0,1,0,0|2,0,0]=4 82 B8R1.1 NC[C@H]1COC(=O)N1 P15383 [1,0,0,1,0,0|2,0,0]=4 83 B8R1.1 O=C1CC[C@H](CBr)O1 C12574 [1,0,0,1,0,0|2,0,0]=4 84 B8R1.1 O=C1CC[C@H](CI)N1 AT14276 [1,0,0,1,0,0|1,0,0]=3 85 B8R1.1 O=C1CC[C@H](CO)C1 D97067 [1,0,0,1,0,0|1,0,0]=3 86 B8R1.1 OC[C@H]1C[C@H](O)CN1 F13011 [1,0,0,1,0,0|1,0,1]=4 87 B8R1.2 CC[C@H]1COCCN1 F19074 [1,0,0,1,0,0|1,0,1]=4 88 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [1,0,0,1,0,0|1,0,0]=3 89 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [1,0,0,1,0,0|1,0,0]=3 90 B8R1.3 N[C@H]1CCC(=O)NC1 70845 [1,0,0,1,0,0|1,0,0]=3 91 B8R1.3 O=C1CCC(Br)CC1 C77503 [1,0,0,1,0,0|2,0,0]=4 92 B8R1.3 O=C1COC(=O)CN1 P10244 [1,0,0,1,0,0|0,0,2]=4 93 B8R1.5 N[C@H]1CCCNC1=O 51548 [1,0,0,1,0,0|2,0,0]=4 94 B8R1.38 CCC(=O)C1CCC1 F53463 [1,0,0,1,0,0|2,0,0]=4 95 B8R1.38 NCC(=O)N1CCC1 C77774 [1,0,0,1,0,0|2,0,0]=4 96 B8R1.50 CC1C(=O)NCC1O 94942 [1,0,0,1,0,0|0,0,0]=2 97 B8R1.4 CC1CNC[C@H](C)O1 F18928 [1,0,0,1,0,0|1,0,1]=4 98 B8R1.4 C[C@H]1CNC[C@@H](C)O1 F18871 [1,0,0,1,0,0|1,0,1]=4 99 B8R1.4 C[C@H]1CNC[C@@H](O)C1 AT13824 [1,0,0,1,0,0|1,0,1]=4 100 B8R1.4 C[C@H]1CNC[C@H](C)O1 F18885 [1,0,0,1,0,0|1,0,1]=4 101 B8R1.4 O[C@@H]1CNC[C@@H](O)C1 AT24349 [1,0,0,1,0,0|0,0,1]=3 102 B8R1.6 CCCN1CC(O)C1 P19017 [1,0,0,1,0,0|1,0,1]=4 103 B8R1.7 CC(O)[C@@H]1CCCN1 AT26535 [1,0,0,1,0,0|1,0,1]=4 104 B8R1.19 CC1(C)CNC[C@@H]1O AT22517 [1,0,0,1,0,0|1,0,1]=4 105 B8R1.19 CC1(C)CNC[C@@H]1O W18256 [1,0,0,1,0,0|1,0,1]=4 106 B8R1.18 C[C@@H]1OC(=O)NC1=O D75118 [1,0,0,1,0,0|0,0,2]=4 107 B8R1.24 CC1(C)C(=O)C[C@@H]1O AT20132 [1,0,0,1,0,0|1,0,0]=3 108 B8R1.37 CCOC(=O)[C@@H]1CO1 A10023 [1,0,0,1,0,0|1,0,0]=3 109 B10R1.36 CC1(C)C[C@H](CO)NC1=O AT19157 [0,1,0,1,0,0|1,0,0]=3 110 B10R1.300 O=C1NCCNCC1(F)F AT22604 [0,1,0,1,0,0|2,0,0]=4 111 B10R1.81 CN(C)C(=O)N1CC(O)C1 AT23070 [0,1,0,1,0,0|2,0,0]=4 112 B10R1.339 CC1NC(=O)C(C)(C)C1O 94944 [0,1,0,1,0,0|1,0,0]=3 113 B10R1.114 CC1(C)C(=O)CCC[C@@H]1O D90971 [0,1,0,1,0,0|2,0,0]=4 114 B10R2.15 O=C1NCCOC12CC2 P18024 [0,0,0,2,0,0|1,0,0]=3 115 B10R2.422 N[C@H]1CNC(=O)C12CC2 P20371 [0,0,0,2,0,0|2,0,0]=4