0 B7R0.4 C=C(C)CCCCC D91350 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.4 C=CCSCC(=O)O W18604 [0,0,0,0,0,0|1,0,3]=4 2 B7R0.4 CC(=O)NCCCO W12709 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.4 CCCC#CC(=O)O D90924 [0,0,0,0,0,0|0,0,2]=2 4 B7R0.4 CCCCC[C@H](C)O D97162 [0,0,0,0,0,0|1,0,3]=4 5 B7R0.4 CCOCCC(=O)O F11739 [0,0,0,0,0,0|1,0,2]=3 6 B7R0.4 CCOCCC(C)=O D90475 [0,0,0,0,0,0|2,0,2]=4 7 B7R0.4 COCCOC(=O)Cl D89328 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.4 C\C=C\C=C\C(C)=O D90780 [0,0,0,0,0,0|1,0,2]=3 9 B7R0.4 NCCCCC(=O)O T70410 [0,0,0,0,0,0|1,0,2]=3 10 B7R0.4 O=C(O)CCCCO C72352 [0,0,0,0,0,0|1,0,2]=3 11 B6R0.4 C=C(C)CCCC D91349 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.4 CC(=O)NCCCl 57501 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.4 CCC#CC(C)=O D90939 [1,0,0,0,0,0|1,0,2]=4 14 B6R0.4 CCCC=C(C)C T72209 [1,0,0,0,0,0|2,0,0]=3 15 B6R0.4 CCCCC(=O)Br D92781 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.4 CCCC[C@H](C)O D97165 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.4 CCCC[C@H](C)O D97166 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.4 CSCCC(=O)Cl D91387 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.4 NC(=O)NCCCl D89211 [1,0,0,0,0,0|3,0,0]=4 20 B6R0.6 C=CCCCCC D90784 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.6 C=CCSCCC F13976 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.6 CCCC\C=C\I AT25371 [1,0,0,0,0,0|1,0,1]=3 23 B6R0.6 CCCSCCO D92003 [1,0,0,0,0,0|1,0,2]=4 24 B6R0.6 CCC\C=C/CO D90941 [1,0,0,0,0,0|0,0,1]=2 25 B6R0.6 CC\C=C\CCC D90967 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.6 C\C=C/CCCC D90859 [1,0,0,0,0,0|1,0,1]=3 27 B6R0.6 C\C=C/CCCO D90944 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.6 C\C=C\CCCC D90785 [1,0,0,0,0,0|1,0,1]=3 29 B6R0.6 C\C=C\CCCO D71247 [1,0,0,0,0,0|2,0,1]=4 30 B8R0.5 COCC(=O)CC(C)=O F16578 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.6 CCCCOC(=O)CCl D89195 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.6 CCCCOC(=O)CF D90645 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.6 CCCSCC(=O)OC 35926 [0,1,0,0,0,0|1,0,1]=3 34 B8R0.7 CC(=O)NCCCCN H12005 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.7 CCCC\C=C\C(C)=O D91847 [0,1,0,0,0,0|1,0,0]=2 36 B8R0.7 CCC\C=C/CC(=O)O D90865 [0,1,0,0,0,0|0,0,0]=1 37 B8R0.7 NCCCNCC(=O)O D88391 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.8 C=C(C)C(=O)OCCC F18287 [0,1,0,0,0,0|3,0,0]=4 39 B8R0.8 CCCCC(=O)C(C)=O D90861 [0,1,0,0,0,0|1,0,1]=3 40 B8R0.8 NCCC[C@H](N)C(=O)O A11694 [0,1,0,0,0,0|1,0,2]=4 41 B8R0.9 C\C=C(C)\C=C\C(=O)O 71024 [0,1,0,0,0,0|0,0,2]=3 42 B8R0.21 CCC\C=C\C(C)(C)C T70509 [0,1,0,0,0,0|2,0,1]=4 43 B8R0.28 CC(C)CCCC(=O)O D91448 [0,1,0,0,0,0|0,0,2]=3 44 B8R0.28 CN(C)C\C=C\C(=O)O F10370 [0,1,0,0,0,0|1,0,0]=2 45 B8R1.1 CCN1C=CC(I)=N1 C91456 [0,0,0,1,0,0|3,0,0]=4 46 B8R1.1 OCC1=CC=C(Br)O1 36295 [0,0,0,1,0,0|2,0,1]=4 47 B8R1.4 CC1=NC=CC(=O)N1 H10624 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.4 C[C@H]1CCCC(=O)C1 94623 [0,0,0,1,0,0|1,0,2]=4 49 B8R1.7 CC(=O)C1=CCC=C1 77833 [0,0,0,1,0,0|1,0,2]=4 50 B8R1.7 NC(=O)[C@@H]1CCCN1 F16286 [0,0,0,1,0,0|2,0,1]=4 51 B8R1.7 O=C(Cl)N1CCCC1 H10853 [0,0,0,1,0,0|2,0,1]=4 52 B8R1.7 O=C(O)C1=CC=NN1 W10252 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.7 O=C(O)C1=CN=CN1 VT1381 [0,0,0,1,0,0|2,0,1]=4 54 B8R1.7 O=C(O)C1=NN=CC1 D87014 [0,0,0,1,0,0|2,0,1]=4 55 B8R1.7 O=C(O)[C@@H]1C=CCO1 60334 [0,0,0,1,0,0|1,0,2]=4 56 B8R1.7 O=C([O-])[C@@H]1CCCN1 D75182 [0,0,0,1,0,0|1,0,2]=4 57 B8R1.22 O=C1CCCCCC1 D89253 [0,0,0,1,0,0|1,0,2]=4 58 B8R1.22 O=C1CCOCCO1 T70817 [0,0,0,1,0,0|1,0,2]=4 59 B5R0.1 CC(=O)CCN 89829 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.1 CC(=O)\C=C\[O-] D78712 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.1 CCC=C(C)C D91353 [2,0,0,0,0,0|2,0,0]=4 62 B5R0.1 C\C=C\C(N)=O D89245 [2,0,0,0,0,0|1,0,0]=3 63 B5R0.1 NC(=O)CCCl S12033 [2,0,0,0,0,0|2,0,0]=4 64 B5R0.1 NOCC(=O)O AT14480 [2,0,0,0,0,0|2,0,0]=4 65 B5R0.2 C=CCOCC D88369 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.2 C=COCCC A10930 [2,0,0,0,0,0|1,0,0]=3 67 B5R0.2 C=COCCCl D89212 [2,0,0,0,0,0|2,0,0]=4 68 B5R0.2 CCC\C=N/O D88680 [2,0,0,0,0,0|1,0,0]=3 69 B5R0.2 CCO\C=C/Br 71052 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.2 CC\C=C/CC D90855 [2,0,0,0,0,0|1,0,1]=4 71 B5R0.2 CC\C=C/CO 23141 [2,0,0,0,0,0|0,0,1]=3 72 B5R0.2 CC\C=C\CC D82999 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.2 CSCCC=O A10691 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.2 C\C=C/C=C/C D90841 [2,0,0,0,0,0|1,0,1]=4 75 B5R0.2 C\C=C/OCC D90589 [2,0,0,0,0,0|1,0,1]=4 76 B5R0.2 C\C=C\CCC D90853 [2,0,0,0,0,0|0,0,1]=3 77 B7R0.2 CC[C@H](C)OC(=O)Cl F11295 [1,1,0,0,0,0|2,0,0]=4 78 B7R0.3 CCCNC(=O)CCl D95642 [1,1,0,0,0,0|2,0,0]=4 79 B7R0.3 CCCOC(=O)CN 77506 [1,1,0,0,0,0|2,0,0]=4 80 B7R0.3 CCC\C=C(/C)CC D91421 [1,1,0,0,0,0|2,0,0]=4 81 B7R0.3 CCO\C=C(/C)C=O F11738 [1,1,0,0,0,0|2,0,0]=4 82 B7R0.3 COC(=O)NCCO AT13704 [1,1,0,0,0,0|2,0,0]=4 83 B7R0.3 C\C=C\CC(=O)OC D92089 [1,1,0,0,0,0|0,0,2]=4 84 B7R0.5 CCCC(=O)C(=O)O T71973 [1,1,0,0,0,0|0,0,0]=2 85 B7R0.5 CCC[C@H](C)C(C)=O T72174 [1,1,0,0,0,0|1,0,1]=4 86 B7R0.5 CCC[C@H](N)C(=O)O 69024 [1,1,0,0,0,0|0,0,1]=3 87 B7R0.5 CCO[C@@H](C)C(=O)O AC6305 [1,1,0,0,0,0|1,0,1]=4 88 B7R0.5 NCC[C@H](N)C(=O)O W10603 [1,1,0,0,0,0|1,0,1]=4 89 B7R0.5 N[C@@H](CCS)C(=O)O D90809 [1,1,0,0,0,0|1,0,1]=4 90 B7R0.6 CC(=O)\C=C\C(C)C D91593 [1,1,0,0,0,0|1,0,0]=3 91 B7R0.6 CC(=O)\C=C\N(C)C S11427 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.6 CC(C)=CCC(C)C D89989 [1,1,0,0,0,0|2,0,0]=4 93 B7R0.6 CC(C)CCC(=O)Cl D91586 [1,1,0,0,0,0|1,0,1]=4 94 B7R0.6 CC(C)OCC(=O)O S10646 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.6 O=C(O)\C=C\C(=O)O D88326 [1,1,0,0,0,0|1,0,1]=4 96 B7R0.8 CCCCP(=O)(O)O D89182 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.1 CCCC\C=C\CO D90932 [1,1,0,0,0,0|0,0,1]=3 98 B7R0.1 CCC\C=C/CCC D91812 [1,1,0,0,0,0|1,0,1]=4 99 B7R0.1 CCC\C=C\CCC D91813 [1,1,0,0,0,0|1,0,1]=4 100 B7R0.1 CC\C=C/CCCC T71802 [1,1,0,0,0,0|1,0,1]=4 101 B7R0.1 CC\C=C/CCCO D90956 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.1 CC\C=C\CCC=O D90892 [1,1,0,0,0,0|0,0,2]=4 103 B7R0.1 CC\C=C\CCCC D91811 [1,1,0,0,0,0|1,0,1]=4 104 B7R0.1 C\C=C\CCCCC D91810 [1,1,0,0,0,0|1,0,1]=4 105 B9R0.4 CCCOC(=O)CC(C)=O D88333 [0,2,0,0,0,0|1,0,1]=4 106 B9R0.46 COC(=O)COCCCBr AC2376 [0,2,0,0,0,0|1,0,1]=4 107 B9R0.47 CCCCOC(=O)C(N)=O D91833 [0,2,0,0,0,0|1,0,1]=4 108 B9R0.47 NCCCC[C@H](N)C(=O)O D91253 [0,2,0,0,0,0|0,0,2]=4 109 B9R0.2 CCCCCCC[13C](=O)O 41418 [0,2,0,0,0,0|0,0,2]=4 110 B9R0.2 CCCCC\C=C\C(=O)O D91783 [0,2,0,0,0,0|0,0,0]=2 111 B9R0.2 CCCCC\C=C\C(C)=O D91739 [0,2,0,0,0,0|1,0,0]=3 112 B9R0.2 CCCC\C=C\CC(=O)O D84200 [0,2,0,0,0,0|0,0,0]=2 113 B9R0.51 CCCCC(F)(F)C(=O)O AT13011 [0,2,0,0,0,0|0,0,2]=4 114 B7R1.2 CC1=CC=C(C)O1 F16580 [1,0,0,1,0,0|1,0,1]=4 115 B7R1.2 CC1=CCC(=O)O1 D88375 [1,0,0,1,0,0|0,0,2]=4 116 B7R1.12 CC1CC1C(=O)Cl 79530 [1,0,0,1,0,0|1,0,1]=4 117 B7R1.12 CC1CC1C(=O)O 79585 [1,0,0,1,0,0|0,0,1]=3 118 B7R1.12 CC1CC1C(N)=O CS1530 [1,0,0,1,0,0|1,0,1]=4 119 B7R1.14 O=S1(=O)C=CCC1 C80036 [1,0,0,1,0,0|1,0,1]=4 120 B7R1.20 NC(=O)NC1CC1 D73868 [1,0,0,1,0,0|2,0,0]=4 121 B7R1.1 CCC1=CC=CN1 D90555 [1,0,0,1,0,0|1,0,1]=4 122 B7R1.1 CCC1=CCCC1 T72078 [1,0,0,1,0,0|1,0,1]=4 123 B7R1.1 CCN1C=CC=C1 F17504 [1,0,0,1,0,0|2,0,0]=4 124 B7R1.1 COC1=CC=CO1 F10347 [1,0,0,1,0,0|1,0,1]=4 125 B7R1.1 NCC1=CC=CO1 AT17186 [1,0,0,1,0,0|1,0,1]=4 126 B7R1.4 CN1N=CC=C1O AT12748 [1,0,0,1,0,0|2,0,0]=4 127 B7R1.4 CN1SC=CC1=O F21330 [1,0,0,1,0,0|2,0,0]=4 128 B7R1.24 C1=CCCCCC1 D89286 [1,0,0,1,0,0|1,0,1]=4 129 B9R1.7 CCCC1=NN=C(N)O1 D74004 [0,1,0,1,0,0|2,0,0]=4 130 B9R1.7 CCCC1=NN=C(O)O1 AT18810 [0,1,0,1,0,0|1,0,1]=4 131 B9R1.7 COC[C@H]1COC(=O)O1 D91503 [0,1,0,1,0,0|1,0,1]=4 132 B9R1.7 COC[C@H]1COC(=O)O1 D91506 [0,1,0,1,0,0|1,0,1]=4 133 B9R1.7 OCCC1=CC(Br)=NO1 AT19717 [0,1,0,1,0,0|2,0,0]=4 134 B9R1.41 CC1=C(C(=O)O)N=CN1 S10285 [0,1,0,1,0,0|1,0,1]=4 135 B9R1.41 CN1CCC[C@H]1C(=O)O 89054 [0,1,0,1,0,0|0,0,2]=4 136 B9R1.21 CCC1=CC=C(C=O)O1 F14735 [0,1,0,1,0,0|0,0,1]=3 137 B9R1.79 COC(=O)C=C1CCC1 A10070 [0,1,0,1,0,0|0,0,0]=2 138 B9R1.6 O=C(O)[C@@H]1CNCCN1 65133 [0,1,0,1,0,0|1,0,1]=4 139 B9R1.6 O=C(O)[C@@H]1CNCCN1 65231 [0,1,0,1,0,0|1,0,1]=4 140 B9R1.6 O=C(O)[C@@H]1CNCCN1 AT10767 [0,1,0,1,0,0|1,0,1]=4 141 B9R1.6 O=C(O)[C@@H]1CNCCO1 77637 [0,1,0,1,0,0|1,0,1]=4 142 B9R1.35 O=C(O)C1=C[C@@H](Br)CC1 97959 [0,1,0,1,0,0|0,0,0]=2 143 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P16423 [0,1,0,1,0,0|1,0,1]=4 144 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P16433 [0,1,0,1,0,0|1,0,1]=4 145 B9R1.35 O=C(O)[C@@H]1C[C@H](Br)CN1 D83167 [0,1,0,1,0,0|1,0,1]=4 146 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C10066 [0,1,0,1,0,0|1,0,1]=4 147 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C10788 [0,1,0,1,0,0|1,0,1]=4 148 B9R1.110 N[C@H](C(=O)O)C1CCC1 F31113 [0,1,0,1,0,0|0,0,2]=4 149 B9R1.163 C[C@@]1(C(=O)O)CCCN1 AT21800 [0,1,0,1,0,0|1,0,1]=4