0 B9R0.48 C=C(C)CCC(=O)OCC A11234 [0,0,0,0,0,0|1,0,0]=1 1 B9R0.48 CCNC(=S)NCC(=O)O W19340 [0,0,0,0,0,0|3,1,0]=4 2 B9R0.48 CCOC(=O)CC[C@H](C)Br C77584 [0,0,0,0,0,0|1,0,1]=2 3 B9R0.48 CCOC(=O)CC[N+](=O)[O-] F11926 [0,0,0,0,0,0|2,0,0]=2 4 B9R0.48 CCOC(=O)NCC(=O)O D76651 [0,0,0,0,0,0|2,0,0]=2 5 B9R0.48 CCOC(=O)OCC(C)C A12452 [0,0,0,0,0,0|2,0,1]=3 6 B9R0.48 CCOC(=O)\C=C\C(C)=O 71109 [0,0,0,0,0,0|0,0,2]=2 7 B8R0.1 CCOC(=O)CCC#N 82565 [1,0,0,0,0,0|1,0,1]=3 8 B8R0.1 CCOC(=O)CCC=O AB9300 [1,0,0,0,0,0|0,0,0]=1 9 B8R0.1 CCOC(=O)CCCO C91677 [1,0,0,0,0,0|0,0,2]=3 10 B8R0.9 CC(=O)NNC(=O)CCl A12492 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.9 CCC(C)=CCC(=O)O C75612 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.9 CC[C@H](Cl)CCC(=O)Cl AC1939 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.9 O=C(O)CCC(=O)CBr P19462 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.9 O=C(O)CCC(=O)NO D83843 [1,0,0,0,0,0|3,0,0]=4 15 B10R0.26 CCOC(=O)CN(C)C(=N)N C10186 [0,1,0,0,0,0|3,0,0]=4 16 B10R0.78 CCCCC(=O)NCC(=O)O 81427 [0,1,0,0,0,0|3,0,0]=4 17 B10R0.78 CCCNC(=O)CCC(=O)O W18569 [0,1,0,0,0,0|2,0,0]=3 18 B10R0.108 CCOC(=O)CCC(=O)CBr 79134 [0,1,0,0,0,0|0,0,0]=1 19 B10R0.108 CCOC(=O)CNC(=O)OC 74367 [0,1,0,0,0,0|1,0,0]=2 20 B10R0.108 CCOC(=O)NCC(=O)OC AB7223 [0,1,0,0,0,0|1,0,0]=2 21 B10R1.64 CC(=O)O[C@H]1CCNC1=O W17926 [0,0,0,1,0,0|2,0,0]=3 22 B10R1.64 O=C(O)CN1CCNC1=O F19879 [0,0,0,1,0,0|3,0,0]=4 23 B10R1.64 O=C(O)CN1CCOC1=O W18556 [0,0,0,1,0,0|2,0,0]=3 24 B10R1.71 O=C1CCC(=O)OCCO1 D93050 [0,0,0,1,0,0|1,0,0]=2 25 B10R1.113 CC(=O)N1CCCC(=O)C1 F13225 [0,0,0,1,0,0|2,0,0]=3 26 B10R1.113 CC(=O)N1CCNC(=O)C1 P16067 [0,0,0,1,0,0|2,0,0]=3 27 B10R1.113 O=C1C=CC[C@H](C(=O)O)C1 F18279 [0,0,0,1,0,0|2,0,1]=4 28 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 D96696 [0,0,0,1,0,0|2,0,0]=3 29 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 D96697 [0,0,0,1,0,0|2,0,0]=3 30 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 F30241 [0,0,0,1,0,0|2,0,0]=3 31 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 F13748 [0,0,0,1,0,0|3,0,0]=4 32 B10R1.140 CCOC(=O)C1CC(Br)C1 P17727 [0,0,0,1,0,0|1,0,1]=3 33 B10R1.140 CCOC(=O)C1CC(N)C1 87719 [0,0,0,1,0,0|1,0,1]=3 34 B10R1.140 CCOC(=O)[C@H]1C[C@@H](N)C1 C77307 [0,0,0,1,0,0|1,0,1]=3 35 B10R1.140 CCOC(=O)[C@H]1C[C@@H](O)C1 P11948 [0,0,0,1,0,0|0,0,2]=3 36 B10R1.211 O=C(O)CNC(=O)C1CC1 F20136 [0,0,0,1,0,0|3,0,0]=4 37 B10R1.302 CC1(C)CCNC(=O)CC1 W16051 [0,0,0,1,0,0|2,0,1]=4 38 B8R0.5 CCCC(=O)CC(C)=O 79568 [0,0,0,0,1,0|1,0,0]=2 39 B8R0.5 CCC[C@H](C)CC(C)=O D93522 [0,0,0,0,1,0|2,0,1]=4 40 B8R0.5 CCOC(=O)CC(=O)[O-] C15698 [0,0,0,0,1,0|1,0,0]=2 41 B8R0.5 CCOC(=O)C[C@H](C)N H10190 [0,0,0,0,1,0|1,0,1]=3 42 B10R0.3 C=C(C)CCCC(=O)OCC C75004 [0,0,0,0,0,1|1,0,0]=2 43 B10R0.3 CCOC(=O)CCC[N+](=O)[O-] Y14690 [0,0,0,0,0,1|2,0,0]=3 44 B10R0.3 CCOC(=O)\C=C\CN(C)C D80188 [0,0,0,0,0,1|2,0,1]=4 45 B7R0.3 C#CCCC(=O)OC AT21755 [2,0,0,0,0,0|0,0,2]=4 46 B7R0.3 C=CCCC(=O)OC AT23749 [2,0,0,0,0,0|0,0,1]=3 47 B7R0.3 CNCCC(=O)OC AB11809 [2,0,0,0,0,0|1,0,0]=3 48 B7R0.3 COC(=O)CCCI F19766 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.7 C=C=CC(=O)OCC T71774 [2,0,0,0,0,0|0,0,2]=4 50 B7R0.7 CCNC(=O)CCCl Y14703 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.7 CCNC(=O)CNC A12930 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.4 CC(=O)CCCCBr O11558 [2,0,0,0,0,0|1,0,1]=4 53 B7R0.4 CCNCCC(N)=O AT24732 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.4 COCCCC(=O)O 78063 [2,0,0,0,0,0|1,0,1]=4 55 B7R0.6 CC(C)=CCC(=O)O 24307 [2,0,0,0,0,0|1,0,1]=4 56 B7R0.6 C[S+](C)CCC(=O)O T70554 [2,0,0,0,0,0|2,0,0]=4 57 B7R0.6 O=C(O)CCC(=O)O D85169 [2,0,0,0,0,0|1,0,0]=3 58 B9R0.5 CCOC(=O)CCCC#N 84960 [1,1,0,0,0,0|0,0,2]=4 59 B9R0.5 CCOC(=O)CCCC=O N10598 [1,1,0,0,0,0|0,0,0]=2 60 B9R0.5 CCOC(=O)CCCCN 23836 [1,1,0,0,0,0|0,0,1]=3 61 B9R0.34 CCOC(=O)C[C@@H](C)CC D78451 [1,1,0,0,0,0|0,0,1]=3 62 B9R0.34 CCOC(=O)C[C@H](C)NC AC6615 [1,1,0,0,0,0|1,0,0]=3 63 B9R0.34 CCOC(=O)C[C@H](O)CCl 32733 [1,1,0,0,0,0|1,0,1]=4 64 B9R0.35 CCCN(N)C(=O)OCC W11062 [1,1,0,0,0,0|1,0,1]=4 65 B9R0.2 CCC\C=C/CCC(=O)O E70288 [1,1,0,0,0,0|2,0,0]=4 66 B9R0.46 CCNCCCC(=O)OC 72977 [1,1,0,0,0,0|1,0,1]=4 67 B9R0.46 CCOCCOC(=O)CCl D79711 [1,1,0,0,0,0|1,0,1]=4 68 B9R0.55 CC(=O)CCCOC(C)=O D74850 [1,1,0,0,0,0|0,0,2]=4 69 B9R0.7 CC(C)C(=O)NCC(=O)O F20066 [1,1,0,0,0,0|2,0,0]=4 70 B9R0.7 C[C@H](Cl)C(=O)NCC(=O)O AC6938 [1,1,0,0,0,0|2,0,0]=4 71 B9R0.7 C[C@H](N)C(=O)NCC(=O)O A12756 [1,1,0,0,0,0|2,0,0]=4 72 B9R0.7 C[C@H](S)C(=O)NCC(=O)O C73708 [1,1,0,0,0,0|2,0,0]=4 73 B9R0.23 COC(=O)[C@@H](O)CC(C)C C13521 [1,1,0,0,0,0|1,0,1]=4 74 B9R0.24 CCC(=O)CCC(=O)CC Y14693 [1,1,0,0,0,0|0,0,0]=2 75 B9R0.24 COC(=O)CCC(=O)CBr D72688 [1,1,0,0,0,0|0,0,0]=2 76 B9R0.42 COC(=O)CC(=O)C(=O)O 78060 [1,1,0,0,0,0|1,0,1]=4 77 B9R0.42 COC(=O)C[C@H](C)C(=O)O C76592 [1,1,0,0,0,0|1,0,0]=3 78 B9R0.6 CCOC(=O)C(=O)C(C)=O C15077 [0,1,0,0,1,0|0,0,1]=3 79 B9R0.6 CCOC(=O)[C@@H](C)C(=O)[O-] AC8075 [0,1,0,0,1,0|1,0,0]=3 80 B9R0.6 CCOC(=O)[C@@H](C)C(N)=S W18275 [0,1,0,0,1,0|1,1,0]=4 81 B9R0.44 CCOC(=O)CC(C)(C)O O11777 [0,1,0,0,1,0|0,0,2]=4 82 B9R0.44 CCOC(=O)CS(=O)(=O)Cl A12640 [0,1,0,0,1,0|2,0,0]=4 83 B11R0.1 CCOC(=O)C[C@@H](O)CC(C)C D96336 [0,1,0,0,0,1|1,0,1]=4 84 B11R0.1 CCOC(=O)\C=C(/C)NC(C)=O O10151 [0,1,0,0,0,1|0,0,2]=4 85 B11R0.174 C=CC(=O)OCCC(=O)OCC D93457 [0,1,0,0,0,1|0,0,1]=3 86 B11R0.54 CCOC(=O)C[C@H](O)C(C)(C)C D86239 [0,2,0,0,0,0|1,0,1]=4 87 B11R0.43 CCOC(=O)C(=O)CC(=O)CC C10562 [0,2,0,0,0,0|0,0,1]=3 88 B11R0.56 CCOC(=O)[C@H](CS)NC(C)=O F31243 [0,2,0,0,0,0|1,0,0]=3 89 B11R0.186 CCOC(=O)[C@H](C)OS(C)(=O)=O D94303 [0,2,0,0,0,0|2,0,0]=4 90 B11R0.240 C=C(Cl)CC(C)(C)C(=O)OCC 71631 [0,2,0,0,0,0|1,0,1]=4 91 B11R0.46 CCCCOC(=O)CCC(=O)O S10462 [0,2,0,0,0,0|1,0,0]=3 92 B11R0.46 COCCOC(=O)CCC(=O)O D93560 [0,2,0,0,0,0|1,0,0]=3 93 B11R0.85 CC(=O)CCC(=O)OCC(C)C D93295 [0,2,0,0,0,0|0,0,0]=2 94 B11R0.62 CCOC(=O)CNC(=O)OCC AB7203 [0,2,0,0,0,0|1,0,0]=3 95 B11R0.62 CCOC(=O)CSC(=S)OCC AR3749 [0,2,0,0,0,0|1,1,0]=4 96 B9R1.7 CCOC1=CC(=O)CC1 W16153 [1,0,0,1,0,0|1,0,0]=3 97 B9R1.48 C[C@H]1CCCCC(=O)N1 W19298 [1,0,0,1,0,0|1,0,1]=4 98 B9R1.49 CN1CCNC(=O)CC1 Y10078 [1,0,0,1,0,0|2,0,0]=4 99 B9R1.73 CCOC(=N)C1CCC1 C13282 [1,0,0,1,0,0|1,0,1]=4 100 B9R1.13 CC(=O)S[C@H]1CCOC1 W16075 [1,0,0,1,0,0|1,0,1]=4 101 B9R1.13 O=C(O)C[C@H]1CCOC1 68888 [1,0,0,1,0,0|1,0,1]=4 102 B9R1.13 O=C(O)C[C@H]1CCOC1 68890 [1,0,0,1,0,0|1,0,1]=4 103 B9R1.59 CCOC1CC1C(=O)O C77470 [1,0,0,1,0,0|1,0,1]=4 104 B9R1.1 CON1CCC(=O)CC1 92073 [1,0,0,1,0,0|2,0,0]=4 105 B9R1.10 CC1(O)CCC(=O)CC1 F13738 [1,0,0,1,0,0|0,0,2]=4 106 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 64802 [1,0,0,1,0,0|2,0,0]=4 107 B9R1.35 O=C1CC[C@@H](C(=O)[O-])N1 F10334 [1,0,0,1,0,0|2,0,0]=4 108 B9R1.35 O=C1CN[C@H](C(=O)O)C1 P15402 [1,0,0,1,0,0|2,0,0]=4 109 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P11664 [1,0,0,1,0,0|2,0,0]=4 110 B9R1.35 O=C1N[C@H](C(=O)O)CO1 AT13924 [1,0,0,1,0,0|2,0,0]=4 111 B9R1.82 COC(=O)C1CC(Br)C1 38009 [1,0,0,1,0,0|1,0,1]=4 112 B9R1.82 COC(=O)C1CC(C)C1 84766 [1,0,0,1,0,0|1,0,1]=4 113 B9R1.82 COC(=O)C1CC(F)C1 P19700 [1,0,0,1,0,0|1,0,1]=4 114 B9R1.82 COC(=O)C1CC(N)C1 FD7142 [1,0,0,1,0,0|1,0,1]=4 115 B9R1.82 COC(=O)[C@H]1C[C@H](O)C1 38534 [1,0,0,1,0,0|0,0,2]=4 116 B9R1.34 C[C@H]1CC(=O)C[C@@H](C)O1 P14153 [0,0,0,1,1,0|1,0,1]=4 117 B9R1.34 O=C1CC(=O)OC(=O)C1 C71213 [0,0,0,1,1,0|1,0,1]=4 118 B11R1.15 CCOC(=O)C1CCC(O)C1 C14287 [0,0,0,1,0,1|0,0,2]=4 119 B11R1.15 CCOC(=O)[C@@H]1C[C@@H](C)CN1 FD7112 [0,0,0,1,0,1|1,0,1]=4 120 B11R1.15 CCOC(=O)[C@H]1CCN(C)C1 30995 [0,0,0,1,0,1|2,0,0]=4 121 B11R1.90 O=C(O)CCN1CCOC1=O 72085 [0,0,0,1,0,1|1,0,0]=3 122 B11R1.201 CCOC(=O)CC1CC(O)C1 38855 [0,0,0,1,0,1|0,0,2]=4 123 B11R1.565 O=C1CCC[C@H](C(=O)O)CC1 64810 [0,0,0,1,0,1|2,0,0]=4 124 B11R1.816 CCOC(=O)C1CC1C(=O)O F13206 [0,0,0,1,0,1|1,0,0]=3 125 B11R1.816 CCOC(=O)[C@H]1C[C@H]1C(=O)O 84970 [0,0,0,1,0,1|1,0,0]=3 126 B11R1.821 CCOC(=O)C1CC(F)(F)C1 N10643 [0,1,0,1,0,0|1,0,1]=4 127 B11R1.833 CCOC(=O)C1(C)CC(=O)C1 P13493 [0,1,0,1,0,0|0,0,0]=2 128 B11R1.833 CCOC(=O)[C@]1(C)C[C@H](O)C1 P13497 [0,1,0,1,0,0|0,0,2]=4 129 B11R1.1 CCCOC1CCC(=O)CC1 O11282 [0,1,0,1,0,0|1,0,1]=4 130 B11R1.20 CC(C)OC1CCC(=O)CC1 C76212 [0,1,0,1,0,0|1,0,1]=4 131 B11R1.23 COC(=O)[C@@H]1CCCC(=O)N1 72112 [0,1,0,1,0,0|2,0,0]=4 132 B11R1.228 COC(=O)CN1CCOC1=O W15254 [0,1,0,1,0,0|1,0,0]=3 133 B11R1.289 CCOC(=O)CCN1CCC1 F31220 [0,1,0,1,0,0|2,0,0]=4 134 B11R2.47 O=C1CC2CCC1CC2=O D83633 [0,0,0,2,0,0|1,0,0]=3 135 B11R2.66 O=C1CN2C(=O)CC[C@H]2N1 W17118 [0,0,0,2,0,0|2,0,0]=4 136 B11R2.42 O=C1CC2(CCNC2=O)C1 AT19069 [0,0,0,2,0,0|1,0,0]=3 137 B7R0.2 CC[C@H](C)CC(C)=O A11862 [1,0,0,0,1,0|1,0,1]=4 138 B7R0.2 COC(=O)CC(=N)N AC2408 [1,0,0,0,1,0|2,0,0]=4 139 B7R0.2 COC(=O)C[C@H](C)N FD10418 [1,0,0,0,1,0|1,0,1]=4 140 B7R0.2 COC(=O)C[C@H](C)N S11691 [1,0,0,0,1,0|1,0,1]=4 141 B7R0.2 CO\C(C)=C/C(C)=O D93418 [1,0,0,0,1,0|1,0,1]=4 142 B7R0.5 CCOC(=O)C(=N)N W18562 [0,0,0,0,2,0|2,0,0]=4 143 B7R0.5 CCOC(=O)[C@H](C)O D75729 [0,0,0,0,2,0|0,0,2]=4 144 B11R0.176 CCOC(=O)CCCCC(N)=O 81596 [0,0,0,0,0,2|1,0,0]=3