0 B7R0.4 CC(C)CCCCBr 35107 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.4 CCCCCC(C)O 3094 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.4 CCCCC[C@@H](C)O 6739 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.4 CCCCC[C@H](C)O 6736 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.4 CC(Br)CCCBr 12546 [1,0,0,0,0,0|2,0,1]=4 5 B6R0.4 CC(C)NCCN 8612 [1,0,0,0,0,0|2,0,1]=4 6 B6R0.4 CCCC[C@@H](C)N 6753 [1,0,0,0,0,0|2,0,1]=4 7 B6R0.4 CCCC[C@@H](C)O 6730 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.4 CCCC[C@H](C)N 6750 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.4 CCCC[C@H](C)O 6732 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.4 CN(C)CCCCl 20698 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.4 CNCCC(C)C 16229 [1,0,0,0,0,0|1,0,1]=3 12 B6R0.4 COCCC(O)Br 10478 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.6 C#CCCCCC 13058 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.6 C=COCCON 44715 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.6 CCCCCC=O 3077 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.6 CCCCCCBr 3776 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.6 CCCCCCI 3945 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.6 CCCCNCC 10254 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.6 CCCCOCC 12525 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.6 CCOCCCO 1937 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.6 COCCOCCl 10093 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.6 O=CCCCCCl 27418 [1,0,0,0,0,0|2,0,0]=3 23 B8R0.9 CN(C)CCN(C)C=O 36059 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.21 C[Si](C)(C)CCOCCl 7073 [0,1,0,0,0,0|1,1,1]=4 25 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,1,0,0,0,0|1,0,2]=4 26 B8R0.28 CC(C)CCCC(=O)O 36049 [0,1,0,0,0,0|1,0,0]=2 27 B8R0.28 CN(C)CCCC(=O)O 35953 [0,1,0,0,0,0|2,0,0]=3 28 B8R1.4 CC1CCNC(C)C1 6757 [0,0,0,1,0,0|2,0,1]=4 29 B8R1.4 CN1CCNC(=O)C1 23318 [0,0,0,1,0,0|2,0,0]=3 30 B8R1.4 NC1CCNC(=O)C1 22226 [0,0,0,1,0,0|2,0,0]=3 31 B8R1.4 O=C1CCCC(=O)C1 11104 [0,0,0,1,0,0|2,0,1]=4 32 B8R1.4 O=C1CCNC(=O)C1 22543 [0,0,0,1,0,0|2,0,1]=4 33 B8R1.19 CC1(C)CCC=[N+]1[O-] 27273 [0,0,0,1,0,0|2,0,1]=4 34 B8R1.72 CC1(C)CCCNC1 10316 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.72 CC1(C)CCNCC1 36087 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.72 CC1(C)CCNCC1 8038 [0,0,0,1,0,0|2,0,1]=4 37 B5R0.1 CC(Br)CCBr 3866 [2,0,0,0,0,0|2,0,0]=4 38 B5R0.1 CC(C)=CC=O 3075 [2,0,0,0,0,0|0,0,2]=4 39 B5R0.1 CC(C)CCI 3950 [2,0,0,0,0,0|1,0,0]=3 40 B5R0.1 CC(C)CNN 18739 [2,0,0,0,0,0|2,0,0]=4 41 B5R0.1 CC(N)CCO 29198 [2,0,0,0,0,0|1,0,0]=3 42 B5R0.1 CCCC(C)N 26317 [2,0,0,0,0,0|1,0,1]=4 43 B5R0.1 CCC[C@@H](C)O 6721 [2,0,0,0,0,0|1,0,1]=4 44 B5R0.1 CCC[C@H](C)O 6719 [2,0,0,0,0,0|1,0,1]=4 45 B5R0.1 CCNC(C)C 10283 [2,0,0,0,0,0|1,0,1]=4 46 B5R0.1 CN(C)CC=O 26115 [2,0,0,0,0,0|1,0,0]=3 47 B5R0.1 CN(C)CCS 35662 [2,0,0,0,0,0|1,1,0]=4 48 B5R0.1 COCC(C)O 1904 [2,0,0,0,0,0|1,0,1]=4 49 B5R0.1 COC[C@@H](C)O 6714 [2,0,0,0,0,0|1,0,1]=4 50 B5R0.1 COC[C@H](C)O 6715 [2,0,0,0,0,0|1,0,1]=4 51 B5R0.1 C[C@@H](O)CCO 6724 [2,0,0,0,0,0|1,0,0]=3 52 B5R0.1 C[C@H](O)CCO 6722 [2,0,0,0,0,0|1,0,0]=3 53 B5R0.2 C#CCCCC 13057 [2,0,0,0,0,0|1,0,1]=4 54 B5R0.2 C=COCCCl 17316 [2,0,0,0,0,0|2,0,0]=4 55 B5R0.2 CCCCCI 3960 [2,0,0,0,0,0|1,0,1]=4 56 B5R0.2 COCCC=O 24309 [2,0,0,0,0,0|1,0,0]=3 57 B5R0.2 COCCCBr 11240 [2,0,0,0,0,0|1,0,1]=4 58 B5R0.2 COCCCCl 18632 [2,0,0,0,0,0|1,0,1]=4 59 B5R0.2 COCCCN 16804 [2,0,0,0,0,0|1,0,1]=4 60 B5R0.2 COCCCO 1936 [2,0,0,0,0,0|1,0,1]=4 61 B5R0.2 COCCOC 18652 [2,0,0,0,0,0|1,0,1]=4 62 B7R0.2 CC(C)C[C@@H](N)CO 12435 [1,1,0,0,0,0|0,0,2]=4 63 B7R0.2 CC(C)C[C@H](N)CO 25957 [1,1,0,0,0,0|0,0,2]=4 64 B7R0.3 CC(CO)CCCO 25460 [1,1,0,0,0,0|0,0,2]=4 65 B7R0.3 COC(=O)CCC=O 29717 [1,1,0,0,0,0|1,0,1]=4 66 B7R0.6 C=C(C)CCC(C)=O 25282 [1,1,0,0,0,0|0,0,2]=4 67 B7R0.6 CC(=O)CCC(=O)O 11206 [1,1,0,0,0,0|1,0,1]=4 68 B7R0.6 CC(C)CCB(O)O 29488 [1,1,0,0,0,0|1,0,1]=4 69 B7R0.6 CC(C)CCC(=O)Cl 20015 [1,1,0,0,0,0|0,0,0]=2 70 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [1,1,0,0,0,0|1,0,0]=3 71 B7R0.6 C[S+](C)CCC(=O)O 35248 [1,1,0,0,0,0|1,0,0]=3 72 B7R0.1 C=CCCCCCBr 26398 [1,1,0,0,0,0|2,0,0]=4 73 B7R0.1 C=CCCCCCCl 25249 [1,1,0,0,0,0|2,0,0]=4 74 B7R0.1 CCCC\C=C\CO 18918 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.1 CCOCCCCCl 1933 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.1 O=CCCCCC=O 21301 [1,1,0,0,0,0|1,0,1]=4 77 B9R0.53 CC(C)C[C@H](N)CC(=O)O 25245 [0,2,0,0,0,0|1,0,0]=3 78 B9R0.53 CC(C)C[C@H](N)CC(=O)O 30107 [0,2,0,0,0,0|1,0,0]=3 79 B9R0.7 CC(C)CC[C@@H](N)C(=O)O 29929 [0,2,0,0,0,0|1,0,0]=3 80 B9R0.7 CC(C)CC[C@H](N)C(=O)O 29928 [0,2,0,0,0,0|1,0,0]=3 81 B9R0.56 CC(=O)OCC[N+](C)(C)C 30313 [0,2,0,0,0,0|1,0,0]=3 82 B9R0.56 C[N+](C)(C)CCCC(=O)O 25116 [0,2,0,0,0,0|2,0,0]=4 83 B7R1.2 CC1=CC(=O)CC1 25608 [1,0,0,1,0,0|0,0,2]=4 84 B7R1.2 CC1COC(=O)C1 35360 [1,0,0,1,0,0|0,0,0]=2 85 B7R1.2 CC1COC(=O)O1 27468 [1,0,0,1,0,0|1,0,0]=3 86 B7R1.2 CN1CCC(=O)C1 20342 [1,0,0,1,0,0|1,0,0]=3 87 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,1,0,0|1,0,0]=3 88 B7R1.2 C[C@@H]1COC(=O)O1 6059 [1,0,0,1,0,0|1,0,0]=3 89 B7R1.2 C[C@H]1COC(=O)O1 6716 [1,0,0,1,0,0|1,0,0]=3 90 B7R1.2 NC1CNC(=O)C1 31656 [1,0,0,1,0,0|2,0,0]=4 91 B7R1.2 N[C@@H]1COC(=O)C1 14757 [1,0,0,1,0,0|1,0,0]=3 92 B7R1.2 N[C@H]1COC(=O)C1 14758 [1,0,0,1,0,0|1,0,0]=3 93 B7R1.2 O=C1CC(O)CO1 35886 [1,0,0,1,0,0|1,0,0]=3 94 B7R1.2 O=C1C[C@@H](O)CN1 6351 [1,0,0,1,0,0|2,0,0]=4 95 B7R1.2 O=C1C[C@@H](O)CO1 6051 [1,0,0,1,0,0|1,0,0]=3 96 B7R1.2 O=C1C[C@@H](S)CN1 26289 [1,0,0,1,0,0|2,0,0]=4 97 B7R1.2 O=C1C[C@H](O)CN1 19064 [1,0,0,1,0,0|2,0,0]=4 98 B7R1.2 O=C1C[C@H](O)CO1 6050 [1,0,0,1,0,0|1,0,0]=3 99 B7R1.3 BrC1CCOCC1 13108 [1,0,0,1,0,0|1,0,1]=4 100 B7R1.3 CC1CCCNC1 7705 [1,0,0,1,0,0|1,0,1]=4 101 B7R1.3 CC1CCNCC1 7707 [1,0,0,1,0,0|1,0,1]=4 102 B7R1.3 CN1CCOCC1 17627 [1,0,0,1,0,0|1,0,1]=4 103 B7R1.3 CN1CCOCC1 18300 [1,0,0,1,0,0|1,0,1]=4 104 B7R1.3 ClC1CCOCC1 36112 [1,0,0,1,0,0|1,0,1]=4 105 B7R1.3 IC1CCOCC1 44921 [1,0,0,1,0,0|1,0,1]=4 106 B7R1.3 NC1CCOCC1 22240 [1,0,0,1,0,0|1,0,1]=4 107 B7R1.3 NC1CCOCC1 26069 [1,0,0,1,0,0|1,0,1]=4 108 B7R1.3 NC1CCOCC1 9558 [1,0,0,1,0,0|1,0,1]=4 109 B7R1.3 NC1CCOCC1 9675 [1,0,0,1,0,0|1,0,1]=4 110 B7R1.3 OC1CCOCC1 10170 [1,0,0,1,0,0|1,0,1]=4 111 B7R1.7 C=CCCC1CO1 32053 [1,0,0,1,0,0|2,0,0]=4 112 B7R1.14 CC1(C)CCCN1 22249 [1,0,0,1,0,0|1,0,1]=4 113 B7R1.14 CC1(C)COC=N1 19647 [1,0,0,1,0,0|1,0,0]=3 114 B7R1.1 O=CC1CCCC1 27475 [1,0,0,1,0,0|1,0,0]=3 115 B7R1.1 O=CC1CCCO1 27177 [1,0,0,1,0,0|2,0,0]=4 116 B7R1.4 CC1CCNC1=O 18075 [1,0,0,1,0,0|1,0,0]=3 117 B7R1.4 CC1OCCC1=O 7120 [1,0,0,1,0,0|2,0,0]=4 118 B7R1.4 CN1CCCC1=O 17618 [1,0,0,1,0,0|2,0,0]=4 119 B7R1.4 NC1CCOC1=O 6982 [1,0,0,1,0,0|1,0,0]=3 120 B7R1.4 NC1CCSC1=O 26584 [1,0,0,1,0,0|1,1,0]=4 121 B7R1.4 N[C@@H]1CCNC1=O 24096 [1,0,0,1,0,0|2,0,0]=4 122 B7R1.4 N[C@@H]1CCOC1=O 14743 [1,0,0,1,0,0|1,0,0]=3 123 B7R1.4 N[C@H]1CCOC1=O 13830 [1,0,0,1,0,0|1,0,0]=3 124 B7R1.4 O=C1NCC[C@@H]1O 26213 [1,0,0,1,0,0|2,0,0]=4 125 B7R1.4 O=C1OCCC1Br 10714 [1,0,0,1,0,0|1,0,0]=3 126 B9R1.34 CC1CC(=O)CC(=O)C1 14279 [0,1,0,1,0,0|1,0,1]=4 127 B9R1.34 CC1CC(=O)CC(C)C1 35048 [0,1,0,1,0,0|1,0,0]=3 128 B9R1.41 CC(=O)C1CCOC1=O 6957 [0,1,0,1,0,0|1,0,1]=4 129 B9R1.66 CC1(C)CC(=O)CCO1 24423 [0,1,0,1,0,0|2,0,0]=4 130 B9R1.66 CC1(C)CCCC(=O)C1 27316 [0,1,0,1,0,0|1,0,0]=3 131 B9R1.49 CN1CCCC(=O)CC1 2442 [0,1,0,1,0,0|2,0,0]=4 132 B9R1.49 CN1CCCC(=O)CC1 2443 [0,1,0,1,0,0|2,0,0]=4 133 B9R1.6 CC(C)[C@@H]1COCCN1 11415 [0,1,0,1,0,0|1,0,1]=4 134 B9R1.6 CC(C)[C@@H]1COCCN1 21103 [0,1,0,1,0,0|1,0,1]=4 135 B9R1.6 CC(C)[C@H]1COCCN1 11416 [0,1,0,1,0,0|1,0,1]=4 136 B9R1.35 CC(C)[C@@H]1COC(=O)N1 8176 [0,1,0,1,0,0|0,0,0]=2 137 B9R1.35 CC(C)[C@H]1COC(=O)N1 2450 [0,1,0,1,0,0|0,0,0]=2 138 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 18730 [0,1,0,1,0,0|2,0,0]=4 139 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 18731 [0,1,0,1,0,0|2,0,0]=4 140 B9R1.10 CC1(C)C=CC(=O)CC1 17152 [0,1,0,1,0,0|2,0,0]=4 141 B9R1.133 CC1(C)OC[C@H](C=O)O1 5767 [0,1,0,1,0,0|2,0,0]=4 142 B9R1.138 CC1(C)COC(=O)C1=O 36010 [0,1,0,1,0,0|2,0,0]=4