0 B9R0.5 CCCCCC(=O)OCC 15737 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.5 CCOC(=O)CCCCBr 3955 [0,0,0,0,0,0|1,0,0]=1 2 B9R0.5 CCOC(=O)CCCCN 31885 [0,0,0,0,0,0|1,0,0]=1 3 B9R0.5 CCOC(=O)CCN=C=O 30451 [0,0,0,0,0,0|2,0,1]=3 4 B9R0.5 CCO\C=C\C(=O)OCC 12909 [0,0,0,0,0,0|1,0,2]=3 5 B9R0.5 CCO\C=C\C(=O)OCC 27595 [0,0,0,0,0,0|1,0,2]=3 6 B8R0.1 C=COC(=O)CCCC 13121 [1,0,0,0,0,0|0,0,2]=3 7 B8R0.1 CCOC(=O)CCC#N 31621 [1,0,0,0,0,0|1,0,1]=3 8 B8R0.1 CCOC(=O)CCCBr 3949 [1,0,0,0,0,0|1,0,0]=2 9 B8R0.1 CCOC(=O)CCCI 35852 [1,0,0,0,0,0|1,0,0]=2 10 B8R0.1 CCOC(=O)NCCCl 23479 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.1 CCOC(=O)\C=C\CBr 35147 [1,0,0,0,0,0|1,0,2]=4 12 B8R0.4 CCCCCC#CCO 13066 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.4 CCCCCCCCI 3959 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.4 CCCCC\C=C\CO 18916 [1,0,0,0,0,0|2,0,0]=3 15 B8R0.4 CCCOCCCCCl 1931 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.6 C=CC(=O)OCCCC 21089 [1,0,0,0,0,0|1,0,2]=4 17 B8R0.6 CCCSCC(=O)OC 28955 [1,0,0,0,0,0|1,0,0]=2 18 B8R0.6 COC(=O)CCCCN 31883 [1,0,0,0,0,0|1,0,0]=2 19 B10R0.1 CCOC(=O)CCCCCBr 3953 [0,1,0,0,0,0|0,0,0]=1 20 B10R0.2 CCN\C(C)=C\C(=O)OCC 12808 [0,1,0,0,0,0|1,0,2]=4 21 B10R0.2 CCOC(=O)CC(=O)OCC 23745 [0,1,0,0,0,0|1,0,1]=3 22 B10R0.2 CCOC(=O)C[C@@H](O)CC#N 21112 [0,1,0,0,0,0|1,0,1]=3 23 B10R0.2 CCOC(=O)C[C@H](O)CC#N 5748 [0,1,0,0,0,0|1,0,1]=3 24 B10R0.3 CCOC(=O)CCCC(=O)Cl 16647 [0,1,0,0,0,0|1,0,1]=3 25 B10R0.3 CCOC(=O)CCCC(C)=O 27277 [0,1,0,0,0,0|0,0,1]=2 26 B10R0.19 CCCCC(=O)C(=O)OCC 18138 [0,1,0,0,0,0|0,0,1]=2 27 B10R0.19 CCOC(=O)[C@@H](N)CCSC 14924 [0,1,0,0,0,0|1,0,0]=2 28 B10R0.19 CCO\C=C(/C)C(=O)OCC 27412 [0,1,0,0,0,0|1,0,2]=4 29 B10R1.11 CCOC(=O)C1CC=CC1 20010 [0,0,0,1,0,0|0,0,2]=3 30 B10R1.11 CCOC(=O)C1CCCN1 15638 [0,0,0,1,0,0|1,0,0]=2 31 B10R1.11 CCOC(=O)C1CCCO1 7091 [0,0,0,1,0,0|1,0,0]=2 32 B10R1.11 CCOC(=O)C1CCNC1 14291 [0,0,0,1,0,0|1,0,0]=2 33 B10R1.11 CCOC(=O)C1CCNC1 18711 [0,0,0,1,0,0|1,0,0]=2 34 B10R1.11 CCOC(=O)C1CCNC1 20614 [0,0,0,1,0,0|1,0,0]=2 35 B10R1.11 CCOC(=O)[C@H]1CCCN1 45085 [0,0,0,1,0,0|1,0,0]=2 36 B10R1.21 CCCCCC1=CC=CO1 7059 [0,0,0,1,0,0|1,0,2]=4 37 B10R1.29 CCCCN1CCCC1=O 9159 [0,0,0,1,0,0|2,0,0]=3 38 B10R1.130 CCCC1=CC(=O)OC1O 31789 [0,0,0,1,0,0|1,0,2]=4 39 B10R1.138 CCCC(=O)OC[C@@H]1CO1 5837 [0,0,0,1,0,0|3,0,0]=4 40 B10R1.138 CCCC(=O)OC[C@H]1CO1 5834 [0,0,0,1,0,0|3,0,0]=4 41 B10R1.377 CCCC1(O)CCCCC1 20383 [0,0,0,1,0,0|1,0,2]=4 42 B7R0.1 CCCCCCCBr 3775 [2,0,0,0,0,0|1,0,1]=4 43 B7R0.1 CCCCCCCI 3944 [2,0,0,0,0,0|1,0,1]=4 44 B7R0.1 CCCC\C=C\CO 18918 [2,0,0,0,0,0|1,0,1]=4 45 B7R0.1 CCOCCCCCl 1933 [2,0,0,0,0,0|1,0,0]=3 46 B7R0.3 COC(=O)CCC#N 12831 [2,0,0,0,0,0|1,0,1]=4 47 B7R0.3 COC(=O)CCC=O 29717 [2,0,0,0,0,0|1,0,1]=4 48 B7R0.7 C=C(OCC)OCC 32224 [2,0,0,0,0,0|2,0,0]=4 49 B7R0.7 CC#CC(=O)OCC 45161 [2,0,0,0,0,0|0,0,2]=4 50 B7R0.7 CCOC(=O)CCBr 25427 [2,0,0,0,0,0|1,0,0]=3 51 B7R0.7 CCOC(=O)CCN 10927 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.7 CCOC(=O)CNC 10917 [2,0,0,0,0,0|1,0,0]=3 53 B7R0.7 CCOC(=O)CNN 2459 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [2,0,0,0,0,0|1,0,1]=4 55 B7R0.4 C#CCCCC(=O)O 35033 [2,0,0,0,0,0|0,0,2]=4 56 B7R0.4 CC(=O)CCCCCl 29051 [2,0,0,0,0,0|1,0,0]=3 57 B7R0.4 CCCCCB(O)O 27260 [2,0,0,0,0,0|1,0,1]=4 58 B7R0.4 CCCCCC(=O)Cl 21359 [2,0,0,0,0,0|1,0,0]=3 59 B7R0.4 CCCCCC(C)O 3094 [2,0,0,0,0,0|0,0,2]=4 60 B7R0.4 CCCCC[C@@H](C)O 6739 [2,0,0,0,0,0|0,0,2]=4 61 B7R0.4 CCCCC[C@H](C)O 6736 [2,0,0,0,0,0|0,0,2]=4 62 B7R0.4 CCC\C=C\C(C)=O 18920 [2,0,0,0,0,0|0,0,2]=4 63 B7R0.4 NCCCCC(=O)O 18964 [2,0,0,0,0,0|1,0,0]=3 64 B7R0.4 NCCCCC(=O)O 31880 [2,0,0,0,0,0|1,0,0]=3 65 B7R0.4 O=C(Cl)CCCCBr 36169 [2,0,0,0,0,0|2,0,0]=4 66 B7R0.4 O=C(Cl)CCCCCl 10919 [2,0,0,0,0,0|2,0,0]=4 67 B7R0.4 O=C(O)CCCCBr 3843 [2,0,0,0,0,0|1,0,0]=3 68 B9R0.18 O=C(CCCCl)CCCCl 13593 [1,1,0,0,0,0|2,0,0]=4 69 B9R0.34 CCOC(=O)C[C@@H](O)CCl 5919 [1,1,0,0,0,0|1,0,0]=3 70 B9R0.34 CCOC(=O)C[C@H](O)CC 15561 [1,1,0,0,0,0|0,0,0]=2 71 B9R0.34 CCOC(=O)C[C@H](O)CCl 5783 [1,1,0,0,0,0|1,0,0]=3 72 B9R0.34 CCOC(=O)C[C@H](O)CI 31814 [1,1,0,0,0,0|1,0,0]=3 73 B9R0.35 CCC[C@@H](N)C(=O)OCC 34971 [1,1,0,0,0,0|0,0,0]=2 74 B9R0.35 CCC[C@H](N)C(=O)OCC 34972 [1,1,0,0,0,0|0,0,0]=2 75 B9R0.35 CCOC(=N)C(=O)OCC 35840 [1,1,0,0,0,0|1,0,1]=4 76 B9R0.48 CCOC(=O)CCC(=O)Cl 44764 [1,1,0,0,0,0|1,0,1]=4 77 B9R0.48 CCOC(=O)CCC(C)=O 11220 [1,1,0,0,0,0|0,0,1]=3 78 B9R0.48 CCOC(=O)CC[N+](=O)[O-] 27586 [1,1,0,0,0,0|2,0,0]=4 79 B9R0.45 CCCCCC#CCCO 13073 [1,1,0,0,0,0|1,0,1]=4 80 B9R0.45 CCCCCCCCCBr 3809 [1,1,0,0,0,0|1,0,1]=4 81 B9R0.45 CCCCCCCCCI 3958 [1,1,0,0,0,0|1,0,1]=4 82 B9R0.1 COC(=O)CCCC(=O)Cl 14033 [1,1,0,0,0,0|1,0,1]=4 83 B9R0.24 CC[C@@H](O)CC[C@H](O)CC 30308 [1,1,0,0,0,0|0,0,2]=4 84 B9R0.47 CN(C)C(=O)CCCCBr 36181 [1,1,0,0,0,0|2,0,0]=4 85 B11R0.155 CCOC(=O)[C@@H](N)CCCCN 18980 [0,2,0,0,0,0|0,0,0]=2 86 B11R0.177 CCOC(=O)C(Br)C(=O)OCC 23723 [0,2,0,0,0,0|1,0,1]=4 87 B11R0.177 CCOC(=O)C(F)C(=O)OCC 13699 [0,2,0,0,0,0|1,0,1]=4 88 B11R0.177 CCOC(=O)C(N)C(=O)OCC 23977 [0,2,0,0,0,0|1,0,1]=4 89 B11R0.141 CCOC(=O)CC[C@H](N)C(=O)O 13173 [0,2,0,0,0,0|1,0,1]=4 90 B11R0.165 CC(C)(C)OC(=O)NCCCN 13479 [0,2,0,0,0,0|2,0,0]=4 91 B11R0.165 CNCCNC(=O)OC(C)(C)C 25578 [0,2,0,0,0,0|2,0,0]=4 92 B11R0.247 CCCCC(F)(F)C(=O)OCC 22649 [0,2,0,0,0,0|0,0,0]=2 93 B11R0.87 CCCCOC(=O)C(F)(F)CC 10716 [0,2,0,0,0,0|2,0,0]=4 94 B11R0.46 CCCCOC(=O)CCC(C)=O 11224 [0,2,0,0,0,0|2,0,0]=4 95 B9R1.15 CCC1CCCOC1=O 26311 [1,0,0,1,0,0|2,0,0]=4 96 B9R1.15 O=C1CCCCC1CO 20380 [1,0,0,1,0,0|2,0,0]=4 97 B9R1.33 CCCN1CCCC1=O 9160 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.49 CN1CCCC(=O)CC1 2442 [1,0,0,1,0,0|2,0,0]=4 99 B9R1.49 CN1CCCC(=O)CC1 2443 [1,0,0,1,0,0|2,0,0]=4 100 B9R1.1 CCN1CCC(=O)CC1 6784 [1,0,0,1,0,0|1,0,0]=3 101 B9R1.1 O=C1CCC(CO)CC1 20341 [1,0,0,1,0,0|1,0,0]=3 102 B9R1.1 O=CC1CCC(=O)CC1 2083 [1,0,0,1,0,0|1,0,1]=4 103 B9R1.3 CC1C(=O)CCCC1=O 15384 [1,0,0,1,0,0|1,0,1]=4 104 B9R1.11 COC(=O)C1=CCCC1 2487 [1,0,0,1,0,0|0,0,2]=4 105 B9R1.11 COC(=O)C1CCCO1 2380 [1,0,0,1,0,0|1,0,0]=3 106 B9R1.11 COC(=O)C1CCNC1 18897 [1,0,0,1,0,0|1,0,0]=3 107 B9R1.11 COC(=O)[C@@H]1CCCN1 10887 [1,0,0,1,0,0|1,0,0]=3 108 B9R1.11 COC(=O)[C@@H]1CCNC1 20164 [1,0,0,1,0,0|1,0,0]=3 109 B9R1.11 COC(=O)[C@H]1CCCN1 10888 [1,0,0,1,0,0|1,0,0]=3 110 B9R1.11 NCC(=O)N1CCCC1 26419 [1,0,0,1,0,0|2,0,0]=4 111 B9R1.80 COC(=O)CNC1CC1 30154 [1,0,0,1,0,0|1,0,0]=3 112 B9R1.118 CCC1(O)CCCCC1 20382 [1,0,0,1,0,0|0,0,2]=4 113 B9R1.118 CCC1(O)CCCCC1 35497 [1,0,0,1,0,0|0,0,2]=4 114 B11R1.16 CCOC(=O)C1CCCCC1 36040 [0,1,0,1,0,0|0,0,0]=2 115 B11R1.16 CCOC(=O)C1CCCCN1 17507 [0,1,0,1,0,0|0,0,0]=2 116 B11R1.16 CCOC(=O)C1CCCCN1 7720 [0,1,0,1,0,0|0,0,0]=2 117 B11R1.16 CCOC(=O)C1CCCNC1 7719 [0,1,0,1,0,0|0,0,0]=2 118 B11R1.16 CCOC(=O)C1CCNCC1 26169 [0,1,0,1,0,0|0,0,0]=2 119 B11R1.16 CCOC(=O)C1CCNCC1 7219 [0,1,0,1,0,0|0,0,0]=2 120 B11R1.16 CCOC(=O)C1CNCCO1 32242 [0,1,0,1,0,0|1,0,0]=3 121 B11R1.16 CCOC(=O)C1SCCCS1 22055 [0,1,0,1,0,0|1,0,0]=3 122 B11R1.16 CCOC(=O)N1CCNCC1 15287 [0,1,0,1,0,0|1,0,0]=3 123 B11R1.16 CCOC(=O)[C@@H]1CCCCN1 23481 [0,1,0,1,0,0|0,0,0]=2 124 B11R1.16 CCOC(=O)[C@@H]1CCCNC1 11757 [0,1,0,1,0,0|0,0,0]=2 125 B11R1.16 CCOC(=O)[C@@H]1CCCNC1 16883 [0,1,0,1,0,0|0,0,0]=2 126 B11R1.16 CCOC(=O)[C@@H]1CCCNC1 5874 [0,1,0,1,0,0|0,0,0]=2 127 B11R1.16 CCOC(=O)[C@H]1CCCNC1 11758 [0,1,0,1,0,0|0,0,0]=2 128 B11R1.16 CCOC(=O)[C@H]1CCCNC1 11760 [0,1,0,1,0,0|0,0,0]=2 129 B11R1.16 CNCC(=O)N1CCCCC1 8029 [0,1,0,1,0,0|2,0,0]=4 130 B11R1.30 CCOC(=O)CC1CCCO1 15629 [0,1,0,1,0,0|0,0,0]=2 131 B11R1.199 CCOC(=O)C1CCCC1=O 14157 [0,1,0,1,0,0|0,0,1]=3 132 B11R1.199 CCOC(=O)C1COCC1=O 35513 [0,1,0,1,0,0|1,0,1]=4 133 B11R1.15 CCOC(=O)C1CCC(=O)C1 30277 [0,1,0,1,0,0|0,0,1]=3 134 B11R1.15 CCOC(=O)N1CCC(=O)C1 13436 [0,1,0,1,0,0|1,0,1]=4 135 B11R1.15 CCOC(=O)[C@@H]1CCC(=O)N1 15818 [0,1,0,1,0,0|1,0,1]=4 136 B11R1.15 CCOC(=O)[C@H]1CCC(=O)N1 18616 [0,1,0,1,0,0|1,0,1]=4 137 B11R1.15 CCOC(=O)[C@H]1C[C@@H](O)CN1 5632 [0,1,0,1,0,0|1,0,0]=3 138 B11R1.17 CCCCC1CCCCC1=O 20238 [0,1,0,1,0,0|1,0,0]=3 139 B11R1.381 CCN1CCCC[C@H](N)C1=O 6395 [0,1,0,1,0,0|1,0,0]=3 140 B11R1.819 CCOC(=O)C1(N)CCCC1 15636 [0,1,0,1,0,0|0,0,0]=2 141 B11R1.834 C=C[C@@H]1C[C@]1(N)C(=O)OCC 32052 [0,1,0,1,0,0|0,0,2]=4 142 B11R2.3 O=C1NCCC12CCCC2 23931 [0,0,0,2,0,0|1,0,0]=3 143 B11R2.3 O=C1NCCC12CCNC2 34326 [0,0,0,2,0,0|2,0,0]=4 144 B11R2.202 O=C1OC(=O)C2CCCC12 20866 [0,0,0,2,0,0|1,0,1]=4 145 B11R2.1 O=C1CCC2CNCCN12 16147 [0,0,0,2,0,0|2,0,0]=4