0 B7R0.9 CC(=O)CC(C)(C)N SY009235 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.9 CC(C)(C)CB(O)O SY066938 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.9 CC(C)(N)CC(=O)O SY013584 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.9 CC(C)(N)CC(=O)O SY013645 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.9 CC(C)(O)CC(=O)O SY032937 [0,0,0,0,0,0|1,1,1]=3 5 B7R0.9 CC(C)OC(C)(C)C SY243391 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.2 CC(=O)NC(C)C SY107538 [1,0,0,0,0,0|1,0,2]=4 7 B6R0.2 CC(C)CB(O)O SY002441 [1,0,0,0,0,0|2,0,0]=3 8 B6R0.2 CC(C)NC(C)C SY110478 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.2 CC(C)NC(C)C SY235485 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.2 CC(C)[NH2+]C(C)C SY037975 [1,0,0,0,0,0|2,0,0]=3 11 B6R0.2 CC(N)CC(=O)O SY022577 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.2 CN(C)CC(=O)O SY001194 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.2 CN(C)CC(=O)O SY005006 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.2 C[C@@H](N)CC(=O)O SY019803 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.2 C[C@@H](N)CC(=O)O SY025783 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.2 C[C@@H](O)CC(=O)[O-] SY107283 [1,0,0,0,0,0|1,1,1]=4 17 B6R0.2 C[C@H](N)CC(=O)O SY022578 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.2 C[C@H](N)CC(=O)O SY025782 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.2 C[C@H](O)C[C@H](C)O SY066746 [1,0,0,0,0,0|0,1,0]=2 20 B6R0.5 C=CCC(C)(C)N SY264947 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.5 CC(C)(C)CCBr SY031960 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.5 CC(C)(C)CCN SY123555 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.5 CC(C)(C)CON SY149479 [1,0,0,0,0,0|3,0,0]=4 24 B6R0.5 CC(C)(C)CON SY281749 [1,0,0,0,0,0|3,0,0]=4 25 B6R0.5 CC(C)(I)CCO SY248398 [1,0,0,0,0,0|1,0,0]=2 26 B6R0.5 CC(C)(N)CCO SY025601 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.5 CC(C)(N)CCO SY029973 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.5 CC(C)(O)CCBr SY043014 [1,0,0,0,0,0|1,1,0]=3 29 B6R0.5 CC(C)(O)CON SY164879 [1,0,0,0,0,0|2,1,0]=4 30 B6R0.5 CNCC(C)(C)O SY123563 [1,0,0,0,0,0|1,1,0]=3 31 B6R0.5 COCC(C)(C)N SY023626 [1,0,0,0,0,0|2,0,0]=3 32 B6R0.5 COCC(C)(C)N SY026408 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.5 COCC(C)(C)O SY285974 [1,0,0,0,0,0|1,1,0]=3 34 B6R0.5 CS(=O)(=O)CCO SY049666 [1,0,0,0,0,0|2,1,0]=4 35 B6R0.5 CSCC(C)(C)N SY196988 [1,0,0,0,0,0|2,0,0]=3 36 B6R0.5 C[N+](C)(C)CCO SY129307 [1,0,0,0,0,0|2,0,0]=3 37 B6R0.5 C[Si](C)(C)CCCl SY201843 [1,0,0,0,0,0|2,1,0]=4 38 B8R0.27 CC(Br)C(=O)C(C)(C)C SY034180 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.27 CC(C)(C)C(N)C(=O)O SY005401 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.27 CC(C)(C)[C@@H](Br)C(=O)O SY298762 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O SY005390 [0,1,0,0,0,0|2,0,1]=4 42 B8R0.27 CC(C)(C)[C@H](N)C(=O)O SY005391 [0,1,0,0,0,0|2,0,1]=4 43 B8R0.27 CC(C)(O)C(N)C(=O)O SY026436 [0,1,0,0,0,0|1,1,1]=4 44 B8R0.27 CC(C)(O)[C@@H](N)C(=O)O SY026434 [0,1,0,0,0,0|1,1,1]=4 45 B8R0.27 CC(C)(O)[C@H](N)C(=O)O SY026435 [0,1,0,0,0,0|1,1,1]=4 46 B8R0.27 CC(C)(S)C(N)C(=O)O SY049414 [0,1,0,0,0,0|1,0,1]=3 47 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O SY046568 [0,1,0,0,0,0|1,0,1]=3 48 B8R0.34 CC(C)NC(C)(C)CO SY047496 [0,1,0,0,0,0|2,1,0]=4 49 B8R1.42 CC1(CC(=O)O)CC1 SY159474 [0,0,0,1,0,0|2,0,1]=4 50 B8R1.51 CC1(C)CCC(=O)C1 SY043145 [0,0,0,1,0,0|1,0,2]=4 51 B8R1.51 CC1(O)CCC(N)C1 SY268988 [0,0,0,1,0,0|1,1,0]=3 52 B8R1.51 CN1CCC(C)(C)C1 SY275505 [0,0,0,1,0,0|3,0,0]=4 53 B8R1.51 C[C@@]1(O)CC[C@H](N)C1 SY284838 [0,0,0,1,0,0|1,1,0]=3 54 B8R1.51 NC1CCC(F)(F)C1 SY039476 [0,0,0,1,0,0|3,0,0]=4 55 B8R1.51 O=S1(=O)CCC(O)C1 SY122163 [0,0,0,1,0,0|2,1,0]=4 56 B8R1.77 CC1(C)C[C@@H]1C(=O)O SY108102 [0,0,0,1,0,0|2,0,1]=4 57 B8R1.77 CC1(C)OC1C(=O)O SY224321 [0,0,0,1,0,0|1,1,1]=4 58 B6R0.7 CC(C)(N)C(=O)O SY002590 [0,0,0,0,1,0|2,0,1]=4 59 B6R0.7 CC(C)(O)C(=O)O SY001526 [0,0,0,0,1,0|1,1,1]=4 60 B6R0.7 CC(N)C(C)(C)O SY180465 [0,0,0,0,1,0|1,1,0]=3 61 B6R0.7 CC(O)C(C)(C)N SY146666 [0,0,0,0,1,0|1,0,0]=2 62 B6R0.7 CC(O)C(F)(F)F SY024147 [0,0,0,0,1,0|3,0,0]=4 63 B6R0.7 C[C@H](O)C(F)(F)F SY262173 [0,0,0,0,1,0|3,0,0]=4 64 B8R0.29 CC(=O)CCC(C)(C)C SY200187 [0,0,0,0,0,1|1,0,2]=4 65 B8R0.29 CC(C)(C)NCC(=O)O SY045863 [0,0,0,0,0,1|2,0,1]=4 66 B8R0.29 CC(C)(C)OCC(=O)O SY040142 [0,0,0,0,0,1|2,0,1]=4 67 B5R0.1 CC(=O)CCO SY002849 [2,0,0,0,0,0|0,1,1]=4 68 B5R0.1 CC(C)CON SY013358 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 CC(N)CCF SY299085 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.1 CC(N)CCO SY030187 [2,0,0,0,0,0|1,0,0]=3 71 B5R0.1 CC(O)CCBr SY216789 [2,0,0,0,0,0|1,0,0]=3 72 B5R0.1 CCCB(O)O SY030878 [2,0,0,0,0,0|2,0,0]=4 73 B5R0.1 CCC[C@@H](C)O SY045083 [2,0,0,0,0,0|0,0,0]=2 74 B5R0.1 CN(C)CCBr SY004492 [2,0,0,0,0,0|2,0,0]=4 75 B5R0.1 CN(C)CCI SY219257 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.1 CN(C)CCI SY247759 [2,0,0,0,0,0|2,0,0]=4 77 B5R0.1 CN(C)CCI SY247769 [2,0,0,0,0,0|2,0,0]=4 78 B5R0.1 CNCC(C)O SY083968 [2,0,0,0,0,0|1,0,0]=3 79 B5R0.1 CNC[C@H](C)O SY131109 [2,0,0,0,0,0|1,0,0]=3 80 B5R0.1 COCC(C)Br SY074290 [2,0,0,0,0,0|2,0,0]=4 81 B5R0.1 COC[C@@H](C)N SY034826 [2,0,0,0,0,0|2,0,0]=4 82 B5R0.1 COC[C@@H](C)N SY056838 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.1 C[C@@H](O)CCO SY049450 [2,0,0,0,0,0|0,1,0]=3 84 B5R0.1 C[C@H](N)CCO SY022986 [2,0,0,0,0,0|1,0,0]=3 85 B5R0.4 CC(C)(C)CCl SY048171 [2,0,0,0,0,0|2,0,0]=4 86 B5R0.4 CC(C)(C)NO SY036171 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.4 CC(C)(F)CBr SY027377 [2,0,0,0,0,0|2,0,0]=4 88 B5R0.4 CC(C)(F)CI SY028245 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.4 CC(C)(F)CO SY029466 [2,0,0,0,0,0|1,0,0]=3 90 B5R0.4 CC(C)(O)CBr SY236333 [2,0,0,0,0,0|1,1,0]=4 91 B5R0.4 CC(C)(O)CN SY022204 [2,0,0,0,0,0|1,1,0]=4 92 B5R0.4 CC(C)(O)CO SY107922 [2,0,0,0,0,0|0,1,0]=3 93 B5R0.4 CC(F)(F)CO SY029658 [2,0,0,0,0,0|2,0,0]=4 94 B7R0.2 CC(C)CC(N)C#N SY021412 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.2 CC(C)CC(N)C#N SY021415 [1,1,0,0,0,0|1,0,1]=4 96 B7R0.2 CC(C)CC(N)CF SY045878 [1,1,0,0,0,0|1,0,0]=3 97 B7R0.2 CC(C)CC(N)CO SY030475 [1,1,0,0,0,0|1,0,0]=3 98 B7R0.2 CC(C)C[C@@H](N)CO SY030474 [1,1,0,0,0,0|1,0,0]=3 99 B7R0.2 CC(C)C[C@H](N)CO SY014112 [1,1,0,0,0,0|1,0,0]=3 100 B7R0.2 CCC(C)CC(C)N SY018617 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.2 COC(=O)C[C@@H](C)O SY018984 [1,1,0,0,0,0|0,1,1]=4 102 B7R0.2 COC(=O)C[C@H](C)O SY018985 [1,1,0,0,0,0|0,1,1]=4 103 B7R0.16 CC(C)C(=O)C(C)Br SY034181 [1,1,0,0,0,0|1,0,1]=4 104 B7R0.16 CC(C)[C@@H](Br)C(=O)O SY033749 [1,1,0,0,0,0|1,0,1]=4 105 B7R0.16 CC(C)[C@@H](N)C(=O)O SY002593 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.16 CC(C)[C@@H](O)C(=O)O SY041974 [1,1,0,0,0,0|1,0,1]=4 107 B7R0.16 CC(C)[C@H](N)C(=O)O SY002589 [1,1,0,0,0,0|1,0,1]=4 108 B7R0.8 CC(C)(O)CCCN SY024445 [1,1,0,0,0,0|0,1,0]=3 109 B7R0.8 CCCCC(C)(C)O SY051607 [1,1,0,0,0,0|0,1,0]=3 110 B7R0.8 C[N+](C)(C)CCCBr SY037983 [1,1,0,0,0,0|2,0,0]=4 111 B7R0.14 CC(C)(C)[C@@H](N)CO SY101530 [1,1,0,0,0,0|1,0,0]=3 112 B7R0.14 CC(C)(C)[C@H](N)CO SY038947 [1,1,0,0,0,0|1,0,0]=3 113 B7R0.14 CC(C)(O)C(F)CN SY246486 [1,1,0,0,0,0|1,1,0]=4 114 B7R0.14 CC(C)(O)[C@H](F)CN SY038852 [1,1,0,0,0,0|1,1,0]=4 115 B7R0.14 CCC(=O)C(C)(C)C SY036048 [1,1,0,0,0,0|1,0,1]=4 116 B7R0.17 CC(C)(C)C(C)(C)O SY011061 [0,1,0,0,1,0|1,0,0]=3 117 B7R0.17 CC(C)(N)C(C)(C)O SY197296 [0,1,0,0,1,0|1,0,0]=3 118 B7R0.17 CC(C)(O)C(C)(C)O SY001866 [0,1,0,0,1,0|0,1,0]=3 119 B9R0.21 CC(C)(C)NC[C@H](O)CO SY037079 [0,1,0,0,0,1|1,0,0]=3 120 B9R0.57 C[C@@H](O)C(=O)OC(C)(C)C SY261470 [0,1,0,0,0,1|1,0,1]=4 121 B9R0.77 CC(C)(Cl)CCC(C)(C)Cl SY017381 [0,1,0,0,0,1|2,0,0]=4 122 B9R0.77 CC(C)(O)C#CC(C)(C)O SY015723 [0,1,0,0,0,1|0,1,1]=4 123 B9R0.25 COC(=O)C(N)C(C)(C)S SY048003 [0,2,0,0,0,0|0,0,2]=4 124 B9R0.30 [C-]#[N+]C(C)(C)CC(C)(C)C SY051435 [0,2,0,0,0,0|2,0,0]=4 125 B9R0.32 CC(C)C(O)C(C)(C)CO SY049064 [0,2,0,0,0,0|1,1,0]=4 126 B7R1.2 CC1CCC(=O)C1 SY003033 [1,0,0,1,0,0|0,0,2]=4 127 B7R1.2 CC1CCC(C)N1 SY140252 [1,0,0,1,0,0|2,0,0]=4 128 B7R1.2 CC1CCC(N)C1 SY156765 [1,0,0,1,0,0|1,0,0]=3 129 B7R1.2 CN1CCC(O)C1 SY005849 [1,0,0,1,0,0|1,0,0]=3 130 B7R1.2 CN1CC[C@@H](N)C1 SY096941 [1,0,0,1,0,0|2,0,0]=4 131 B7R1.2 CN1CC[C@@H](O)C1 SY031540 [1,0,0,1,0,0|1,0,0]=3 132 B7R1.2 CN1CC[C@H](N)C1 SY096895 [1,0,0,1,0,0|2,0,0]=4 133 B7R1.2 CN1CC[C@H](O)C1 SY003953 [1,0,0,1,0,0|1,0,0]=3 134 B7R1.2 C[C@@H]1C[C@H](O)CN1 SY038467 [1,0,0,1,0,0|1,0,0]=3 135 B7R1.2 C[C@H]1C[C@@H](O)CN1 SY099690 [1,0,0,1,0,0|1,0,0]=3 136 B7R1.2 NC1CCC(O)C1 SY097023 [1,0,0,1,0,0|1,0,0]=3 137 B7R1.2 N[C@@H]1CC[C@@H](O)C1 SY021340 [1,0,0,1,0,0|1,0,0]=3 138 B7R1.2 N[C@@H]1CC[C@H](O)C1 SY045306 [1,0,0,1,0,0|1,0,0]=3 139 B7R1.2 N[C@H]1CC[C@@H](O)C1 SY198445 [1,0,0,1,0,0|1,0,0]=3 140 B7R1.2 N[C@H]1CC[C@H](O)C1 SY021301 [1,0,0,1,0,0|1,0,0]=3 141 B7R1.2 N[C@H]1CC[C@H](O)C1 SY259001 [1,0,0,1,0,0|1,0,0]=3 142 B7R1.2 O=C1CCC(O)C1 SY040217 [1,0,0,1,0,0|0,1,1]=4 143 B7R1.12 C[C@H]1C[C@@H]1B(O)O SY297714 [1,0,0,1,0,0|2,0,0]=4 144 B7R1.16 CC1(O)CC(=O)C1 SY297165 [1,0,0,1,0,0|0,1,1]=4 145 B7R1.16 CC1(O)CC(O)C1 SY297164 [1,0,0,1,0,0|0,1,0]=3 146 B7R1.16 C[C@]1(N)C[C@@H](O)C1 SY099977 [1,0,0,1,0,0|1,0,0]=3 147 B7R1.16 C[C@]1(O)C[C@@H](N)C1 SY099872 [1,0,0,1,0,0|1,0,0]=3 148 B7R1.16 C[C@]1(O)C[C@H](N)C1 SY099871 [1,0,0,1,0,0|1,0,0]=3 149 B7R1.16 OC1CC(F)(F)C1 SY035859 [1,0,0,1,0,0|2,0,0]=4 150 B7R1.14 CC1(C)C=CCC1 SY264810 [1,0,0,1,0,0|1,0,1]=4 151 B7R1.14 CC1(C)CCCN1 SY018505 [1,0,0,1,0,0|1,0,0]=3 152 B7R1.14 CC1(C)CCCN1 SY081253 [1,0,0,1,0,0|1,0,0]=3 153 B7R1.14 CC1(C)CCNC1 SY042120 [1,0,0,1,0,0|2,0,0]=4 154 B7R1.14 CC1(O)CCNC1 SY036721 [1,0,0,1,0,0|1,1,0]=4 155 B7R1.14 C[C@@]1(O)CCNC1 SY233757 [1,0,0,1,0,0|1,1,0]=4 156 B7R1.14 C[C@@]1(O)CCNC1 SY310803 [1,0,0,1,0,0|1,1,0]=4 157 B7R1.14 C[C@]1(O)CCNC1 SY233715 [1,0,0,1,0,0|1,1,0]=4 158 B7R1.14 C[C@]1(O)CCNC1 SY233747 [1,0,0,1,0,0|1,1,0]=4 159 B7R1.23 CC1(C)OC1CBr SY250816 [1,0,0,1,0,0|1,1,0]=4 160 B7R1.23 OCC1CC1(F)F SY063954 [1,0,0,1,0,0|2,0,0]=4 161 B9R1.10 CC1(C)CCC(N)CC1 SY019819 [0,0,0,1,0,1|2,0,0]=4 162 B9R1.10 CC1(C)CCC(N)CC1 SY020874 [0,0,0,1,0,1|2,0,0]=4 163 B9R1.10 CC1(C)CCC(O)CC1 SY047599 [0,0,0,1,0,1|1,0,0]=3 164 B9R1.10 CC1(C)OCC(N)CO1 SY113706 [0,0,0,1,0,1|1,1,0]=4 165 B9R1.10 C[C@]1(O)CC[C@@H](N)CC1 SY045313 [0,0,0,1,0,1|1,1,0]=4 166 B9R1.10 OC1CCC(F)(F)CC1 SY014728 [0,0,0,1,0,1|2,0,0]=4 167 B9R1.51 CC(C)(C)N1CC(O)C1 SY008420 [0,0,0,1,0,1|1,0,0]=3 168 B9R1.66 CC1(C)CC(N)CCO1 SY022790 [0,1,0,1,0,0|1,1,0]=4 169 B9R1.66 CC1(C)CC(O)CCN1 SY096644 [0,1,0,1,0,0|1,0,0]=3 170 B9R1.66 CC1(C)CC(O)CCO1 SY023965 [0,1,0,1,0,0|0,1,0]=3 171 B9R1.66 CC1(C)CCCC(N)C1 SY143191 [0,1,0,1,0,0|2,0,0]=4 172 B9R1.66 CC1(C)CCCC(N)C1 SY310009 [0,1,0,1,0,0|2,0,0]=4 173 B9R1.133 CC1(C)OCC(CO)O1 SY010573 [0,1,0,1,0,0|1,1,0]=4 174 B9R1.133 CC1(C)OC[C@@H](CO)O1 SY017621 [0,1,0,1,0,0|1,1,0]=4 175 B9R1.133 CC1(C)OC[C@H](CO)O1 SY017180 [0,1,0,1,0,0|1,1,0]=4 176 B9R2.139 OC1COC2(CC2)C1 SY262504 [0,0,0,2,0,0|0,1,0]=3 177 B9R2.110 NC12CCC(CC1)C2 SY153705 [0,0,0,2,0,0|2,0,0]=4 178 B5R0.5 C=C(C)C(C)O SY145959 [1,0,0,0,1,0|0,0,2]=4 179 B5R0.5 CC(C)B(O)O SY006229 [1,0,0,0,1,0|2,0,0]=4 180 B5R0.5 CC(C)C(I)I SY248412 [1,0,0,0,1,0|2,0,0]=4 181 B5R0.5 CC(C)[C@H](C)N SY059202 [1,0,0,0,1,0|1,0,0]=3 182 B5R0.5 C[C@@H](O)[C@@H](C)O SY047189 [1,0,0,0,1,0|0,1,0]=3 183 B5R0.5 C[C@H](O)[C@H](C)O SY057405 [1,0,0,0,1,0|0,1,0]=3 184 B7R0.6 CC(=O)OCC(C)O SY272306 [1,0,0,0,0,1|0,1,1]=4 185 B7R0.6 CC(C)CCB(O)O SY024043 [1,0,0,0,0,1|2,0,0]=4 186 B7R0.6 CC(C)CCC(=O)O SY001693 [1,0,0,0,0,1|1,0,1]=4 187 B7R0.6 CC(C)CCC(C)Br SY016753 [1,0,0,0,0,1|1,0,0]=3