0 B9R0.35 CCC[C@@H](N)C(=O)OCC 34971 [0,0,0,0,0,0|1,0,0]=1 1 B9R0.35 CCC[C@H](N)C(=O)OCC 34972 [0,0,0,0,0,0|1,0,0]=1 2 B9R0.35 CCOC(=N)C(=O)OCC 35840 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.1 C=COC(=O)CCCC 13121 [1,0,0,0,0,0|0,0,2]=3 4 B8R0.1 CCOC(=O)CCC#N 31621 [1,0,0,0,0,0|1,0,1]=3 5 B8R0.1 CCOC(=O)CCCBr 3949 [1,0,0,0,0,0|1,0,0]=2 6 B8R0.1 CCOC(=O)CCCI 35852 [1,0,0,0,0,0|1,0,0]=2 7 B8R0.1 CCOC(=O)NCCCl 23479 [1,0,0,0,0,0|2,0,0]=3 8 B8R0.1 CCOC(=O)\C=C\CBr 35147 [1,0,0,0,0,0|1,0,2]=4 9 B8R0.3 C=C(CO)C(=O)OCC 32236 [1,0,0,0,0,0|1,0,2]=4 10 B8R0.3 C=CC[C@@H](N)C(=O)OC 30168 [1,0,0,0,0,0|1,0,2]=4 11 B8R0.3 CCC[C@H](N)C(=O)OC 10951 [1,0,0,0,0,0|1,0,0]=2 12 B8R0.3 CCOC(=O)C(=O)CBr 17198 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.3 CCOC(=O)C(=O)CC 24313 [1,0,0,0,0,0|1,0,1]=3 14 B8R0.3 CCOC(=O)[C@@H](N)CO 19044 [1,0,0,0,0,0|2,0,0]=3 15 B8R0.3 CCOC(=O)[C@@H](N)CS 10909 [1,0,0,0,0,0|2,0,0]=3 16 B10R0.19 CCCCC(=O)C(=O)OCC 18138 [0,1,0,0,0,0|1,0,1]=3 17 B10R0.19 CCOC(=O)[C@@H](N)CCSC 14924 [0,1,0,0,0,0|1,0,0]=2 18 B10R0.19 CCO\C=C(/C)C(=O)OCC 27412 [0,1,0,0,0,0|0,0,2]=3 19 B10R0.32 CCOC(=O)C(=O)CC(C)=O 35292 [0,1,0,0,0,0|1,0,2]=4 20 B10R0.32 CCOC(=O)[C@@H](N)CC(C)C 18876 [0,1,0,0,0,0|1,0,0]=2 21 B10R1.4 CCOC1=CCCCC1=O 17651 [0,0,0,1,0,0|2,0,1]=4 22 B10R1.7 NC1CCCCCNC1=O 14099 [0,0,0,1,0,0|2,0,0]=3 23 B10R1.11 CCOC(=O)C1CC=CC1 20010 [0,0,0,1,0,0|0,0,2]=3 24 B10R1.11 CCOC(=O)C1CCCN1 15638 [0,0,0,1,0,0|1,0,0]=2 25 B10R1.11 CCOC(=O)C1CCCO1 7091 [0,0,0,1,0,0|1,0,0]=2 26 B10R1.11 CCOC(=O)C1CCNC1 14291 [0,0,0,1,0,0|1,0,0]=2 27 B10R1.11 CCOC(=O)C1CCNC1 18711 [0,0,0,1,0,0|1,0,0]=2 28 B10R1.11 CCOC(=O)C1CCNC1 20614 [0,0,0,1,0,0|1,0,0]=2 29 B10R1.11 CCOC(=O)[C@H]1CCCN1 45085 [0,0,0,1,0,0|1,0,0]=2 30 B10R1.140 CCOC(=O)C1CC(O)C1 27136 [0,0,0,1,0,0|1,0,0]=2 31 B10R0.2 CCN\C(C)=C\C(=O)OCC 12808 [0,0,0,0,0,1|1,0,1]=3 32 B10R0.2 CCOC(=O)CC(=O)OCC 23745 [0,0,0,0,0,1|2,0,1]=4 33 B10R0.2 CCOC(=O)C[C@@H](O)CC#N 21112 [0,0,0,0,0,1|2,0,1]=4 34 B10R0.2 CCOC(=O)C[C@H](O)CC#N 5748 [0,0,0,0,0,1|2,0,1]=4 35 B7R0.1 CCCC\C=C\CO 18918 [2,0,0,0,0,0|2,0,0]=4 36 B7R0.1 CCOCCCCCl 1933 [2,0,0,0,0,0|1,0,1]=4 37 B7R0.3 COC(=O)CCC#N 12831 [2,0,0,0,0,0|1,0,1]=4 38 B7R0.3 COC(=O)CCC=O 29717 [2,0,0,0,0,0|1,0,1]=4 39 B7R0.7 C=C(OCC)OCC 32224 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.7 CC#CC(=O)OCC 45161 [2,0,0,0,0,0|0,0,2]=4 41 B7R0.7 CCCC(N)CCC 12594 [2,0,0,0,0,0|1,0,1]=4 42 B7R0.7 CCOC(=O)CCBr 25427 [2,0,0,0,0,0|1,0,0]=3 43 B7R0.7 CCOC(=O)CCN 10927 [2,0,0,0,0,0|1,0,0]=3 44 B7R0.7 CCOC(=O)CNC 10917 [2,0,0,0,0,0|1,0,0]=3 45 B7R0.7 CCOC(=O)CNN 2459 [2,0,0,0,0,0|2,0,0]=4 46 B7R0.7 CCOP(C)OCC 35787 [2,0,0,0,0,0|2,0,0]=4 47 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [2,0,0,0,0,0|1,0,1]=4 48 B7R0.5 CCCC(C)C(=O)Cl 21794 [2,0,0,0,0,0|1,0,0]=3 49 B7R0.5 CCCC(C)C(=O)O 2465 [2,0,0,0,0,0|0,0,0]=2 50 B7R0.5 CCC[C@H](C)C(=O)O 5642 [2,0,0,0,0,0|0,0,0]=2 51 B7R0.5 CCC[C@H](N)C(=O)O 5727 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.5 CCOC(=O)C(C)F 13697 [2,0,0,0,0,0|1,0,0]=3 53 B7R0.5 CCOC(=O)C(C)N 10928 [2,0,0,0,0,0|1,0,0]=3 54 B7R0.5 CCOC(=O)C(F)F 29087 [2,0,0,0,0,0|2,0,0]=4 55 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [2,0,0,0,0,0|1,0,0]=3 56 B7R0.5 CCOC(=O)[C@H](C)N 12964 [2,0,0,0,0,0|1,0,0]=3 57 B7R0.5 CCOC(=O)[C@H](C)O 26157 [2,0,0,0,0,0|1,0,0]=3 58 B7R0.5 NC(CCO)C(=O)O 13833 [2,0,0,0,0,0|2,0,0]=4 59 B7R0.5 NC(CCS)C(=O)O 19432 [2,0,0,0,0,0|2,0,0]=4 60 B7R0.5 NCCC(N)C(=O)O 13824 [2,0,0,0,0,0|2,0,0]=4 61 B7R0.5 NCCC(N)C(=O)O 14752 [2,0,0,0,0,0|2,0,0]=4 62 B7R0.5 NCCC(O)C(=O)O 23215 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [2,0,0,0,0,0|2,0,0]=4 64 B7R0.5 NCC[C@H](N)C(=O)O 35110 [2,0,0,0,0,0|2,0,0]=4 65 B7R0.5 NCC[C@H](O)C(=O)O 5719 [2,0,0,0,0,0|2,0,0]=4 66 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [2,0,0,0,0,0|2,0,0]=4 67 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [2,0,0,0,0,0|2,0,0]=4 68 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [2,0,0,0,0,0|2,0,0]=4 69 B7R0.5 N[C@H](CCO)C(=O)O 13826 [2,0,0,0,0,0|2,0,0]=4 70 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [2,0,0,0,0,0|2,0,0]=4 71 B7R0.10 CCC(Br)C(=O)OC 20191 [2,0,0,0,0,0|1,0,0]=3 72 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [2,0,0,0,0,0|1,0,0]=3 73 B7R0.10 COC(=O)C(Cl)CCl 24797 [2,0,0,0,0,0|2,0,0]=4 74 B7R0.10 COC(=O)C(N)CO 10908 [2,0,0,0,0,0|2,0,0]=4 75 B7R0.10 COC(=O)C(O)OC 17980 [2,0,0,0,0,0|2,0,0]=4 76 B7R0.10 COC(=O)[C@@H](N)CO 10895 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.10 COC(=O)[C@@H](N)CS 10881 [2,0,0,0,0,0|2,0,0]=4 78 B7R0.10 COC(=O)[C@H](N)CO 10896 [2,0,0,0,0,0|2,0,0]=4 79 B9R0.5 CCCCCC(=O)OCC 15737 [1,1,0,0,0,0|0,0,0]=2 80 B9R0.5 CCOC(=O)CCCCBr 3955 [1,1,0,0,0,0|0,0,0]=2 81 B9R0.5 CCOC(=O)CCCCN 31885 [1,1,0,0,0,0|0,0,0]=2 82 B9R0.5 CCOC(=O)CCN=C=O 30451 [1,1,0,0,0,0|1,0,1]=4 83 B9R0.5 CCO\C=C\C(=O)OCC 12909 [1,1,0,0,0,0|0,0,2]=4 84 B9R0.5 CCO\C=C\C(=O)OCC 27595 [1,1,0,0,0,0|0,0,2]=4 85 B9R0.18 O=C(CCCCl)CCCCl 13593 [1,1,0,0,0,0|2,0,0]=4 86 B9R0.34 CCOC(=O)C[C@@H](O)CCl 5919 [1,1,0,0,0,0|1,0,0]=3 87 B9R0.34 CCOC(=O)C[C@H](O)CC 15561 [1,1,0,0,0,0|0,0,0]=2 88 B9R0.34 CCOC(=O)C[C@H](O)CCl 5783 [1,1,0,0,0,0|1,0,0]=3 89 B9R0.34 CCOC(=O)C[C@H](O)CI 31814 [1,1,0,0,0,0|1,0,0]=3 90 B9R0.48 CCOC(=O)CCC(=O)Cl 44764 [1,1,0,0,0,0|1,0,1]=4 91 B9R0.48 CCOC(=O)CCC(C)=O 11220 [1,1,0,0,0,0|0,0,1]=3 92 B9R0.48 CCOC(=O)CC[N+](=O)[O-] 27586 [1,1,0,0,0,0|2,0,0]=4 93 B9R0.6 CCOC(=O)C(=O)C(C)C 18179 [1,1,0,0,0,0|1,0,1]=4 94 B9R0.6 CCOC(=O)C(Br)C(C)Br 12650 [1,1,0,0,0,0|1,0,0]=3 95 B9R0.6 CCOC(=O)C(C)C(C)=O 15839 [1,1,0,0,0,0|0,0,1]=3 96 B9R0.6 CCOC(=O)C(F)C(C)=O 25422 [1,1,0,0,0,0|1,0,1]=4 97 B9R0.6 CCOC(=O)[C@@H](N)C(C)C 14928 [1,1,0,0,0,0|1,0,0]=3 98 B9R0.6 CCOC(=O)[C@H](O)C(C)C 15559 [1,1,0,0,0,0|1,0,0]=3 99 B9R0.19 CCOC(=O)C(C)(C)C#N 23352 [1,1,0,0,0,0|1,0,1]=4 100 B9R0.19 CCOC(=O)C(C)(C)CN 19345 [1,1,0,0,0,0|1,0,0]=3 101 B9R0.19 CCOC(=O)C(F)(F)CN 17369 [1,1,0,0,0,0|2,0,0]=4 102 B9R0.23 CCC(=O)C(C)CN(C)C 44881 [1,1,0,0,0,0|1,0,0]=3 103 B9R0.23 COC(=O)[C@@H](N)CC(C)C 10892 [1,1,0,0,0,0|1,0,0]=3 104 B9R0.23 COC(=O)[C@H](N)CC(C)C 10893 [1,1,0,0,0,0|1,0,0]=3 105 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC 10894 [1,1,0,0,0,0|1,0,0]=3 106 B9R0.27 COC(=O)C(Br)C(Br)CBr 13761 [1,1,0,0,0,0|2,0,0]=4 107 B11R0.43 CCCC(=O)C(=O)OC(=O)CC 25567 [0,2,0,0,0,0|1,0,1]=4 108 B11R0.155 CCOC(=O)[C@@H](N)CCCCN 18980 [0,2,0,0,0,0|1,0,0]=3 109 B11R0.247 CCCCC(F)(F)C(=O)OCC 22649 [0,2,0,0,0,0|1,0,0]=3 110 B11R0.186 CCC[C@H](N)C(=O)OC(C)(C)C 5691 [0,2,0,0,0,0|1,0,0]=3 111 B11R0.186 CCC[C@H](N)C(=O)OC(C)(C)C 5693 [0,2,0,0,0,0|1,0,0]=3 112 B11R0.186 CCOC(=O)[C@@H](N)CC(C)(C)F 35352 [0,2,0,0,0,0|1,0,0]=3 113 B11R0.186 CN(CCBr)C(=O)OC(C)(C)C 34837 [0,2,0,0,0,0|2,0,0]=4 114 B11R0.186 CN(CCN)C(=O)OC(C)(C)C 30449 [0,2,0,0,0,0|2,0,0]=4 115 B11R0.186 CN(CCO)C(=O)OC(C)(C)C 27270 [0,2,0,0,0,0|2,0,0]=4 116 B9R1.8 CCC[C@@H]1CCCCN1 15600 [1,0,0,1,0,0|2,0,0]=4 117 B9R1.8 CCC[C@H]1CCCCN1 15602 [1,0,0,1,0,0|2,0,0]=4 118 B9R1.15 CCC1CCCOC1=O 26311 [1,0,0,1,0,0|2,0,0]=4 119 B9R1.15 O=C1CCCCC1CO 20380 [1,0,0,1,0,0|2,0,0]=4 120 B9R1.33 CCCN1CCCC1=O 9160 [1,0,0,1,0,0|2,0,0]=4 121 B9R1.49 CN1CCCC(=O)CC1 2442 [1,0,0,1,0,0|2,0,0]=4 122 B9R1.49 CN1CCCC(=O)CC1 2443 [1,0,0,1,0,0|2,0,0]=4 123 B9R1.3 CN1CCCN(C)C1=O 16903 [1,0,0,1,0,0|2,0,0]=4 124 B9R1.5 CN1CCCCCC1=O 36383 [1,0,0,1,0,0|1,0,0]=3 125 B9R1.5 NC1CCCCNC1=O 20137 [1,0,0,1,0,0|2,0,0]=4 126 B9R1.5 N[C@@H]1CCCCNC1=O 30434 [1,0,0,1,0,0|2,0,0]=4 127 B9R1.5 N[C@H]1CCCCNC1=O 14097 [1,0,0,1,0,0|2,0,0]=4 128 B9R1.11 COC(=O)C1=CCCC1 2487 [1,0,0,1,0,0|0,0,2]=4 129 B9R1.11 COC(=O)C1CCCO1 2380 [1,0,0,1,0,0|1,0,0]=3 130 B9R1.11 COC(=O)C1CCNC1 18897 [1,0,0,1,0,0|1,0,0]=3 131 B9R1.11 COC(=O)[C@@H]1CCCN1 10887 [1,0,0,1,0,0|1,0,0]=3 132 B9R1.11 COC(=O)[C@@H]1CCNC1 20164 [1,0,0,1,0,0|1,0,0]=3 133 B9R1.11 COC(=O)[C@H]1CCCN1 10888 [1,0,0,1,0,0|1,0,0]=3 134 B9R1.11 NCC(=O)N1CCCC1 26419 [1,0,0,1,0,0|2,0,0]=4 135 B9R1.74 CCOC(=O)C1(N)CC1 14733 [1,0,0,1,0,0|1,0,0]=3 136 B9R1.82 COC(=O)C1CC(=O)C1 27149 [1,0,0,1,0,0|1,0,1]=4 137 B9R1.101 COC(=O)C(N)C1CC1 14421 [1,0,0,1,0,0|1,0,0]=3 138 B11R1.30 CCOC(=O)CC1CCCO1 15629 [0,0,0,1,0,1|1,0,0]=3 139 B11R1.199 CCOC(=O)C1CCCC1=O 14157 [0,0,0,1,0,1|1,0,1]=4 140 B11R1.15 CCOC(=O)C1CCC(=O)C1 30277 [0,1,0,1,0,0|0,0,1]=3 141 B11R1.15 CCOC(=O)N1CCC(=O)C1 13436 [0,1,0,1,0,0|1,0,1]=4 142 B11R1.15 CCOC(=O)[C@@H]1CCC(=O)N1 15818 [0,1,0,1,0,0|1,0,1]=4 143 B11R1.15 CCOC(=O)[C@H]1CCC(=O)N1 18616 [0,1,0,1,0,0|1,0,1]=4 144 B11R1.15 CCOC(=O)[C@H]1C[C@@H](O)CN1 5632 [0,1,0,1,0,0|1,0,0]=3 145 B11R1.16 CCOC(=O)C1CCCCC1 36040 [0,1,0,1,0,0|0,0,0]=2 146 B11R1.16 CCOC(=O)C1CCCCN1 17507 [0,1,0,1,0,0|0,0,0]=2 147 B11R1.16 CCOC(=O)C1CCCCN1 7720 [0,1,0,1,0,0|0,0,0]=2 148 B11R1.16 CCOC(=O)C1CCCNC1 7719 [0,1,0,1,0,0|0,0,0]=2 149 B11R1.16 CCOC(=O)C1CCNCC1 26169 [0,1,0,1,0,0|0,0,0]=2 150 B11R1.16 CCOC(=O)C1CCNCC1 7219 [0,1,0,1,0,0|0,0,0]=2 151 B11R1.16 CCOC(=O)C1CNCCO1 32242 [0,1,0,1,0,0|1,0,0]=3 152 B11R1.16 CCOC(=O)C1SCCCS1 22055 [0,1,0,1,0,0|1,0,0]=3 153 B11R1.16 CCOC(=O)N1CCNCC1 15287 [0,1,0,1,0,0|1,0,0]=3 154 B11R1.16 CCOC(=O)[C@@H]1CCCCN1 23481 [0,1,0,1,0,0|0,0,0]=2 155 B11R1.16 CCOC(=O)[C@@H]1CCCNC1 11757 [0,1,0,1,0,0|0,0,0]=2 156 B11R1.16 CCOC(=O)[C@@H]1CCCNC1 16883 [0,1,0,1,0,0|0,0,0]=2 157 B11R1.16 CCOC(=O)[C@@H]1CCCNC1 5874 [0,1,0,1,0,0|0,0,0]=2 158 B11R1.16 CCOC(=O)[C@H]1CCCNC1 11758 [0,1,0,1,0,0|0,0,0]=2 159 B11R1.16 CCOC(=O)[C@H]1CCCNC1 11760 [0,1,0,1,0,0|0,0,0]=2 160 B11R1.17 CCCCC1CCCCC1=O 20238 [0,1,0,1,0,0|1,0,0]=3 161 B11R1.381 CCN1CCCC[C@H](N)C1=O 6395 [0,1,0,1,0,0|2,0,0]=4 162 B11R1.819 CCOC(=O)C1(N)CCCC1 15636 [0,1,0,1,0,0|0,0,0]=2 163 B11R1.834 C=C[C@@H]1C[C@]1(N)C(=O)OCC 32052 [0,1,0,1,0,0|0,0,2]=4 164 B11R1.86 CN(C)CC1CCCCC1=O 27055 [0,1,0,1,0,0|2,0,0]=4 165 B11R1.86 CN(C)CC1CCCCC1=O 35621 [0,1,0,1,0,0|2,0,0]=4 166 B11R2.3 O=C1NCCC12CCCC2 23931 [0,0,0,2,0,0|1,0,0]=3 167 B11R2.3 O=C1NCCC12CCNC2 34326 [0,0,0,2,0,0|2,0,0]=4 168 B11R2.202 O=C1OC(=O)C2CCCC12 20866 [0,0,0,2,0,0|1,0,1]=4