0 B7R0.7 C=C=CC(=O)OCC T71774 [0,0,0,0,0,0|0,0,2]=2 1 B7R0.7 CCNC(=O)CCCl Y14703 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.7 CCNC(=O)CNC A12930 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.7 CCOC(=O)C#CBr C15771 [0,0,0,0,0,0|1,0,2]=3 4 B7R0.7 CCOP(C)OCC 28742 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.7 COCC(=O)COC 36699 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.1 C=C=CC(=O)OC F20885 [1,0,0,0,0,0|0,0,2]=3 7 B6R0.1 CCNC(=O)CO 79517 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.1 CNC(=O)CCN C75423 [1,0,0,0,0,0|3,0,0]=4 9 B6R0.1 CNC(=O)CCO AC6610 [1,0,0,0,0,0|3,0,0]=4 10 B6R0.1 CNC(=O)CCS A11187 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.1 COC(=O)C#CI E72701 [1,0,0,0,0,0|1,0,2]=4 12 B6R0.1 COC(=O)OCCl R10013 [1,0,0,0,0,0|2,0,0]=3 13 B6R0.1 COC(=O)\C=C\I C10406 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.6 CC\C=C/CCI 98107 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.1 CCCC(=O)OCCO D81566 [0,1,0,0,0,0|0,0,2]=3 16 B8R0.1 CCNC(=O)NCCN AR2426 [0,1,0,0,0,0|2,0,1]=4 17 B8R0.1 CCOC(=O)CCC#N 82565 [0,1,0,0,0,0|0,0,3]=4 18 B8R0.1 CCOC(=O)CCC=O AB9300 [0,1,0,0,0,0|1,0,1]=3 19 B8R0.1 CCOC(=O)CCCO C91677 [0,1,0,0,0,0|0,0,2]=3 20 B8R0.3 CCCC(=O)C(=O)OC T72754 [0,1,0,0,0,0|2,0,0]=3 21 B8R0.3 CCOC(=O)[C@@H](O)CC T72564 [0,1,0,0,0,0|0,0,2]=3 22 B8R0.5 CC(C)OC(=O)\C=C/I F19580 [0,1,0,0,0,0|1,0,0]=2 23 B8R0.5 CCCC(=O)CC(C)=O 79568 [0,1,0,0,0,0|1,0,1]=3 24 B8R0.5 CCC\C(C)=C\C(=O)O A11778 [0,1,0,0,0,0|3,0,0]=4 25 B8R0.5 CCOC(=O)CC(=O)[O-] C15698 [0,1,0,0,0,0|1,0,1]=3 26 B8R0.5 CCOC(=O)C[C@H](C)N H10190 [0,1,0,0,0,0|0,0,2]=3 27 B8R0.5 COCC(=O)OC(C)C C11794 [0,1,0,0,0,0|1,0,1]=3 28 B8R1.4 C=C1CCCC(=O)O1 D93802 [0,0,0,1,0,0|2,0,1]=4 29 B8R1.4 CC1=CC(=O)OCC1 D93039 [0,0,0,1,0,0|0,0,0]=1 30 B8R1.4 CN1CCCC(=O)C1 S10664 [0,0,0,1,0,0|2,0,1]=4 31 B8R1.4 C[C@H]1CCNC(=O)C1 P11592 [0,0,0,1,0,0|1,0,2]=4 32 B8R1.4 C[C@H]1CCOC(=O)O1 W17381 [0,0,0,1,0,0|1,0,1]=3 33 B8R1.4 C[C@H]1CNCC(=O)N1 38273 [0,0,0,1,0,0|2,0,1]=4 34 B8R1.4 C[C@H]1CNCC(=O)N1 71648 [0,0,0,1,0,0|2,0,1]=4 35 B8R1.4 C[C@H]1CNCC(=O)N1 P10459 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.4 NC1=CC(=O)COC1 P18321 [0,0,0,1,0,0|3,0,0]=4 37 B8R1.8 CCCC1=NNC=C1 C16284 [0,0,0,1,0,0|3,0,0]=4 38 B8R1.8 CCOC1=NNC=C1 AT14799 [0,0,0,1,0,0|2,0,0]=3 39 B8R1.18 CC1=C(C)OC(N)=N1 F16841 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.18 CC1=CC(=O)C[C@@H]1C C74561 [0,0,0,1,0,0|1,0,0]=2 41 B8R1.18 CC1=CC(C)=C(C)S1 T71950 [0,0,0,1,0,0|1,1,1]=4 42 B8R1.18 CC1=CC(Cl)=NN1C D72062 [0,0,0,1,0,0|3,0,0]=4 43 B8R1.18 CN1NC(=O)C=C1N P19144 [0,0,0,1,0,0|3,0,0]=4 44 B8R1.18 O=C1C=C(Cl)[C@@H](O)O1 C75058 [0,0,0,1,0,0|2,0,0]=3 45 B8R1.22 O=C1CCCCCN1 D94502 [0,0,0,1,0,0|1,0,2]=4 46 B8R1.22 O=C1CCCCNC1 50109 [0,0,0,1,0,0|2,0,1]=4 47 B8R1.22 O=C1COCCCN1 71169 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.22 O=C1OCCCCO1 D93115 [0,0,0,1,0,0|1,0,1]=3 49 B8R1.37 CCCC(=O)C1CC1 P18081 [0,0,0,1,0,0|1,0,2]=4 50 B8R1.37 CCOC(=O)[C@@H]1CO1 20558 [0,0,0,1,0,0|1,0,1]=3 51 B5R0.1 CCOC(N)=S A11227 [2,0,0,0,0,0|1,1,0]=4 52 B5R0.1 O=C(O)\C=C\Br AC1121 [2,0,0,0,0,0|1,0,0]=3 53 B5R0.1 O=C(O)\C=C\I W15430 [2,0,0,0,0,0|1,0,0]=3 54 B5R0.3 CCC(=O)CN S11993 [2,0,0,0,0,0|1,0,1]=4 55 B5R0.3 CC[PH](=O)CC C77650 [2,0,0,0,0,0|1,0,1]=4 56 B5R0.3 COC(=S)SC Y14680 [2,0,0,0,0,0|1,1,0]=4 57 B7R0.2 CC(C)OC(=O)CN FD21588 [1,1,0,0,0,0|1,0,1]=4 58 B7R0.2 CC(C)OC(=O)NN A11099 [1,1,0,0,0,0|2,0,0]=4 59 B7R0.2 COC(=O)CC(=N)N AC2408 [1,1,0,0,0,0|1,0,1]=4 60 B7R0.2 COC(=O)C[C@H](C)N FD10418 [1,1,0,0,0,0|0,0,2]=4 61 B7R0.2 COC(=O)C[C@H](C)N S11691 [1,1,0,0,0,0|0,0,2]=4 62 B7R0.2 CO\C(C)=C/C(C)=O D93418 [1,1,0,0,0,0|1,0,0]=3 63 B7R0.3 C#CCNC(=O)C=C C77533 [1,1,0,0,0,0|1,0,1]=4 64 B7R0.3 C=CC(=O)NCCC AB9941 [1,1,0,0,0,0|1,0,0]=3 65 B7R0.3 C=CCCC(=O)OC AT23749 [1,1,0,0,0,0|0,0,2]=4 66 B7R0.3 CCC(=O)OCCO A11774 [1,1,0,0,0,0|0,0,1]=3 67 B7R0.3 CNCCC(=O)OC AB11809 [1,1,0,0,0,0|0,0,2]=4 68 B7R0.3 COC(=O)C#CCO AB7534 [1,1,0,0,0,0|0,0,2]=4 69 B7R0.3 COC(=O)CCCI F19766 [1,1,0,0,0,0|0,0,2]=4 70 B7R0.3 COC(=O)\C=C\CCl AT12623 [1,1,0,0,0,0|0,0,0]=2 71 B7R0.3 COC(=O)\C=C\CN AT20770 [1,1,0,0,0,0|0,0,0]=2 72 B7R0.5 CCOC(=O)C(=N)N W18562 [1,1,0,0,0,0|1,0,0]=3 73 B7R0.5 CCOC(=O)[C@H](C)O D75729 [1,1,0,0,0,0|0,0,1]=3 74 B7R0.5 CCSC(=O)[C@H](C)N C14826 [1,1,0,0,0,0|0,1,1]=4 75 B7R0.10 C=C(CCl)C(=O)OC 36746 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.10 C=CC(=O)N(C)OC AT20366 [1,1,0,0,0,0|2,0,0]=4 77 B7R0.10 CC[C@H](Br)C(=O)OC D86786 [1,1,0,0,0,0|0,0,2]=4 78 B7R0.10 CC[C@H](O)C(=O)OC 98375 [1,1,0,0,0,0|0,0,2]=4 79 B7R0.10 CN[C@@H](C)C(=O)OC D84514 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.11 CCOS(=O)(=O)CC A10945 [1,1,0,0,0,0|1,0,1]=4 81 B9R0.4 CC(=O)CC(=O)NCCO A11018 [0,2,0,0,0,0|1,0,1]=4 82 B9R0.5 CCOC(=O)CCCC#N 84960 [0,2,0,0,0,0|0,0,2]=4 83 B9R0.5 CCOC(=O)CCCC=O N10598 [0,2,0,0,0,0|0,0,2]=4 84 B9R0.5 CCOC(=O)CCCCN 23836 [0,2,0,0,0,0|0,0,2]=4 85 B9R0.5 CCOC(=O)\C=C\CCBr I11241 [0,2,0,0,0,0|0,0,0]=2 86 B9R0.5 CCOC(=O)\C=C\CCO W16297 [0,2,0,0,0,0|0,0,0]=2 87 B9R0.34 CCOC(=O)CC(=N)NO Y14772 [0,2,0,0,0,0|1,0,1]=4 88 B9R0.34 CCOC(=O)C[C@@H](C)CC D78451 [0,2,0,0,0,0|0,0,2]=4 89 B9R0.34 CCOC(=O)C[C@H](C)NC AC6615 [0,2,0,0,0,0|0,0,2]=4 90 B9R0.34 CCOC(=O)C[C@H](O)CCl 32733 [0,2,0,0,0,0|0,0,2]=4 91 B9R0.34 CCOC(=O)NC(=O)CCl D75421 [0,2,0,0,0,0|1,0,0]=3 92 B9R0.35 CCCN(N)C(=O)OCC W11062 [0,2,0,0,0,0|0,0,2]=4 93 B9R0.35 CCNC(=O)C(=O)OCC W18547 [0,2,0,0,0,0|0,0,1]=3 94 B9R0.35 CCOC(=O)C(=O)CC#N C75508 [0,2,0,0,0,0|0,0,2]=4 95 B9R0.48 C=C(C)CCC(=O)OCC A11234 [0,2,0,0,0,0|0,0,1]=3 96 B9R0.48 CCOC(=O)CC[C@H](C)Br C77584 [0,2,0,0,0,0|0,0,2]=4 97 B9R0.48 CCOC(=O)NCC(=O)O D76651 [0,2,0,0,0,0|1,0,1]=4 98 B9R0.48 CCOC(=O)OCC(C)C A12452 [0,2,0,0,0,0|0,0,2]=4 99 B9R0.48 CCOC(=O)\C=C\B(O)O A51290 [0,2,0,0,0,0|1,0,0]=3 100 B9R0.48 CCOC(=O)\C=C\C(C)=O 71109 [0,2,0,0,0,0|0,0,0]=2 101 B9R0.6 CCOC(=O)C(=O)C(C)=O C15077 [0,2,0,0,0,0|0,0,0]=2 102 B9R0.6 CCOC(=O)C(=O)[C@H](C)Br C10122 [0,2,0,0,0,0|0,0,1]=3 103 B9R0.6 CCOC(=O)[C@@H](C)C(=O)[O-] AC8075 [0,2,0,0,0,0|1,0,1]=4 104 B9R0.6 CCOC(=O)[C@@H](C)C(N)=S W18275 [0,2,0,0,0,0|1,0,1]=4 105 B9R0.19 CCOC(=O)C(C)(C)NC 78903 [0,2,0,0,0,0|1,0,1]=4 106 B9R0.23 COC(=O)C(=O)CC(C)C 29859 [0,2,0,0,0,0|2,0,0]=4 107 B9R0.37 CC=C(C#N)C(=O)OCC D94304 [0,2,0,0,0,0|0,0,0]=2 108 B9R0.37 CCOC(=O)\C(CCl)=N/O W19300 [0,2,0,0,0,0|1,0,1]=4 109 B9R0.44 CCOC(=O)CC(C)(C)O O11777 [0,2,0,0,0,0|0,0,2]=4 110 B9R0.44 CNNC(=O)OC(C)(C)C FD1328 [0,2,0,0,0,0|2,0,0]=4 111 B9R0.53 CC(C)OC(=O)OC(C)C C76030 [0,2,0,0,0,0|1,0,1]=4 112 B9R0.53 CC(Cl)OC(=O)OC(C)Cl A10514 [0,2,0,0,0,0|1,0,1]=4 113 B7R1.1 COC1=CCCC1 D93350 [1,0,0,1,0,0|1,0,1]=4 114 B7R1.1 COC1=NNC=C1 D79536 [1,0,0,1,0,0|2,0,0]=4 115 B7R1.1 O=CC1=CCCO1 D79895 [1,0,0,1,0,0|2,0,0]=4 116 B7R1.2 C=C1CCC(=O)O1 T71516 [1,0,0,1,0,0|1,0,1]=4 117 B7R1.2 CC1=CC(=O)CO1 Y10351 [1,0,0,1,0,0|1,0,0]=3 118 B7R1.2 CC1=CC=C(Br)O1 C71939 [1,0,0,1,0,0|1,0,1]=4 119 B7R1.2 CN1CCC(=O)C1 64220 [1,0,0,1,0,0|1,0,1]=4 120 B7R1.2 C[C@@H]1CNC(=O)C1 P17327 [1,0,0,1,0,0|2,0,0]=4 121 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [1,0,0,1,0,0|0,0,0]=2 122 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [1,0,0,1,0,0|1,0,1]=4 123 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [1,0,0,1,0,0|1,0,1]=4 124 B7R1.2 C[C@H]1CNC(=O)O1 90054 [1,0,0,1,0,0|1,0,0]=3 125 B7R1.2 C[C@H]1COC(=O)N1 O10180 [1,0,0,1,0,0|1,0,1]=4 126 B7R1.2 C[C@H]1COC(=O)N1 W17357 [1,0,0,1,0,0|1,0,1]=4 127 B7R1.2 C[C@H]1COC(=O)O1 D77722 [1,0,0,1,0,0|1,0,0]=3 128 B7R1.2 NC1=CC(=O)CC1 90005 [1,0,0,1,0,0|1,0,0]=3 129 B7R1.2 O=C1C=C(Br)CC1 W19329 [1,0,0,1,0,0|1,0,0]=3 130 B7R1.2 O=C1C=C(Br)CO1 W10959 [1,0,0,1,0,0|1,0,0]=3 131 B7R1.2 O=C1C=C(I)CC1 A12694 [1,0,0,1,0,0|1,0,0]=3 132 B7R1.2 O=C1C=C(O)CO1 F21287 [1,0,0,1,0,0|1,0,0]=3 133 B7R1.2 O=C1C=C[C@@H](O)O1 F11119 [1,0,0,1,0,0|1,0,0]=3 134 B7R1.2 O=C1C=C[C@H](Br)O1 D96050 [1,0,0,1,0,0|1,0,0]=3 135 B7R1.2 O=C1COC(=O)N1 F20602 [1,0,0,1,0,0|2,0,0]=4 136 B7R1.3 N[C@@H]1C=CCCC1 D84435 [1,0,0,1,0,0|1,0,1]=4 137 B7R1.3 O=C1C=CCCN1 88830 [1,0,0,1,0,0|1,0,0]=3 138 B7R1.3 O=C1C=CCOC1 O10790 [1,0,0,1,0,0|1,0,0]=3 139 B7R1.3 O=C1CCCCS1 D95162 [1,0,0,1,0,0|0,1,1]=4 140 B7R1.3 O=C1CNCCO1 RB3226 [1,0,0,1,0,0|1,0,1]=4 141 B7R1.4 CC1=CCOC1=O T72100 [1,0,0,1,0,0|0,0,1]=3 142 B7R1.4 CN1CCNC1=O 81682 [1,0,0,1,0,0|2,0,0]=4 143 B7R1.4 NN1CCOC1=O S10190 [1,0,0,1,0,0|2,0,0]=4 144 B7R1.4 O=C1OCC[C@@H]1O F14291 [1,0,0,1,0,0|1,0,1]=4 145 B7R1.8 CO[C@H]1CCC1=O P17941 [1,0,0,1,0,0|1,0,1]=4 146 B7R1.22 CNC(=O)C1CC1 F14269 [1,0,0,1,0,0|2,0,0]=4 147 B9R1.2 CCC1=CC(=O)CCC1 A10067 [0,1,0,1,0,0|1,0,0]=3 148 B9R1.7 CCOC1=CC(=O)CC1 W16153 [0,1,0,1,0,0|1,0,0]=3 149 B9R1.7 CCOC1=CC(N)=NO1 31468 [0,1,0,1,0,0|1,0,1]=4 150 B9R1.15 CCC1=NC=CNC1=O S12194 [0,1,0,1,0,0|2,0,0]=4 151 B9R1.22 CC1=C(CBr)OC(=O)O1 78356 [0,1,0,1,0,0|1,0,1]=4 152 B9R1.27 CCN1C(=O)NN=C1C C75756 [0,1,0,1,0,0|2,0,0]=4 153 B9R1.33 NCCN1CCOC1=O C13660 [0,1,0,1,0,0|1,0,1]=4 154 B9R1.48 O=C1CCCNC(=O)C1 F12567 [0,1,0,1,0,0|1,0,1]=4 155 B9R1.69 CC1=CC(=O)NN=C1C P11942 [0,1,0,1,0,0|1,0,1]=4 156 B9R1.3 O=C1CCCC(O)=C1Cl AC1563 [0,1,0,1,0,0|2,0,0]=4 157 B9R1.37 CC1=C(Br)C(=O)OC1=O D86617 [0,1,0,1,0,0|1,0,1]=4 158 B9R1.37 CC1=C(O)C(=O)C[C@@H]1C D93041 [0,1,0,1,0,0|1,0,0]=3 159 B9R1.37 O=C1O[C@H](O)C(Br)=C1Br 31315 [0,1,0,1,0,0|2,0,0]=4 160 B9R1.34 CC1=CC(Br)=CC(=O)O1 W11181 [0,1,0,1,0,0|0,0,2]=4 161 B9R1.34 CC1=CC(N)=CC(=O)O1 W11182 [0,1,0,1,0,0|0,0,2]=4 162 B9R1.38 CC1(C)OC(=O)C=C1O W17107 [0,1,0,1,0,0|1,0,0]=3 163 B9R1.41 CC1=C(C(=O)O)CCO1 W15901 [0,1,0,1,0,0|2,0,0]=4 164 B9R2.39 O=C1O[C@@H]2CN[C@H]1C2 I11656 [0,0,0,2,0,0|1,0,1]=4