0 B5R0.5 CC(=O)C(N)=S 93979 [0,0,0,0,0,0|2,1,1]=4 1 B5R0.5 CC(=O)[C@H](C)N D76571 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.5 CC(=S)N(C)C 76921 [0,0,0,0,0,0|2,1,0]=3 3 B5R0.5 CN(C)C(=N)N 71417 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.5 C[C@H](N)C(N)=O 25148 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.5 C[C@H](O)C(=N)N 71516 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.5 C[C@H](O)[C@H](C)O C91323 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.5 O=[S@]([O-])C(F)F D93610 [0,0,0,0,0,0|3,0,1]=4 9 B4R0.1 C#C[C@H](C)N AB1311 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 C#C[C@H](C)N F31055 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 C=C[C@H](C)N 81150 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 C=C[C@H](C)N C77628 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 C=C[C@H](C)N N11410 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 CC(C)CBr P19652 [1,0,0,0,0,0|1,0,1]=3 15 B4R0.1 CC[C@H](C)N 74047 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 C[C@H](Br)CN F11189 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 C[C@H](Br)CO W17591 [1,0,0,0,0,0|1,0,1]=3 18 B4R0.1 C[C@H](Cl)CN Y14715 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C[C@H](N)C#N I11084 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 C[C@H](N)CF AC1136 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 C[C@H](N)CF AC6177 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 C\C=C(\C)Br D93160 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 N=C(N)CO 20678 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 NCC(=O)O A10882 [1,0,0,0,0,0|1,0,0]=2 25 B4R0.1 NCC(=O)O T72551 [1,0,0,0,0,0|1,0,0]=2 26 B4R0.1 NNC(N)=O D77852 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 O=C([O-])C[O-] 47204 [1,0,0,0,0,0|1,0,1]=3 28 B6R0.3 C=C(CBr)C(=O)O 74879 [0,1,0,0,0,0|0,0,2]=3 29 B6R0.3 C=C(I)[C@@H](C)CI 27069 [0,1,0,0,0,0|2,0,0]=3 30 B6R0.3 C=C[C@H](C)C(=O)O T72590 [0,1,0,0,0,0|0,0,1]=2 31 B6R0.3 C=C[C@H](N)C(=O)O 33352 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.3 C=C[C@H](N)C(=O)O 39549 [0,1,0,0,0,0|1,0,1]=3 33 B6R0.3 CC(C)C(=O)CCl D94573 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.3 CC(C)[C@@H](C)CO D93394 [0,1,0,0,0,0|1,0,1]=3 35 B6R0.3 CCN(C)C(C)=O F19909 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.3 CC[C@H](C)C(=O)O 88659 [0,1,0,0,0,0|0,0,0]=1 37 B6R0.3 CC[C@H](N)C(N)=O I10243 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.3 CC[C@H](N)[C@@H](C)O N14663 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.3 CN(C)C(=O)CN FD21613 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 CNC(=O)[C@H](C)N C78177 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.3 CNC(=O)[C@H](C)N C78349 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.3 CNC(=O)[C@H](C)N FD21069 [0,1,0,0,0,0|2,0,0]=3 43 B6R0.3 COC(=O)N(C)C D93880 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.3 CSC(=S)N(C)C D93298 [0,1,0,0,0,0|1,2,0]=4 45 B6R0.3 C[C@@H](CN)C(=O)O F15101 [0,1,0,0,0,0|0,0,0]=1 46 B6R0.3 C[C@@H](CN)C(=O)O F15242 [0,1,0,0,0,0|0,0,0]=1 47 B6R0.3 C[C@@H](CO)C(=O)O FD6004 [0,1,0,0,0,0|0,0,0]=1 48 B6R0.3 C[C@H](C#N)C(=O)O C75969 [0,1,0,0,0,0|0,0,1]=2 49 B6R0.3 C[C@H](ON)C(=O)O AT14512 [0,1,0,0,0,0|1,0,0]=2 50 B6R0.3 C[C@H](ON)C(=O)O Y13476 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.3 C\C=C(\C)B(O)O A50050 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.3 N#C[C@@H](Br)C(N)=O A11896 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 NC(=O)[C@@H](N)CO D75098 [0,1,0,0,0,0|2,0,0]=3 54 B6R0.3 NC[C@H](F)C(=O)O T73016 [0,1,0,0,0,0|1,0,0]=2 55 B6R0.3 NC[C@H](O)C(=O)O O10173 [0,1,0,0,0,0|1,0,0]=2 56 B6R0.3 NNC(=O)C(F)F A10612 [0,1,0,0,0,0|3,0,0]=4 57 B6R0.3 N[C@@H](CCl)C(=O)O FD21124 [0,1,0,0,0,0|1,0,0]=2 58 B6R0.3 O=C(CBr)C(Br)Br F16018 [0,1,0,0,0,0|3,0,0]=4 59 B6R0.3 O=C(O)[C@@H](Br)CO A10085 [0,1,0,0,0,0|1,0,0]=2 60 B6R0.3 O=C(O)[C@@H](Br)CO AB19244 [0,1,0,0,0,0|1,0,0]=2 61 B6R0.3 O=C(O)[C@@H](O)CCl 84142 [0,1,0,0,0,0|1,0,0]=2 62 B6R0.7 C=C(Br)[Si](C)(C)C A12026 [0,1,0,0,0,0|2,1,0]=4 63 B6R0.7 CC(=O)C(C)(C)N 71804 [0,1,0,0,0,0|1,0,0]=2 64 B6R0.7 CC(C)(C)C(=O)[O-] C71251 [0,1,0,0,0,0|0,0,1]=2 65 B6R0.7 CC(C)(Cl)C(=O)Cl S11011 [0,1,0,0,0,0|1,0,0]=2 66 B6R0.7 CC(C)(S)C(=O)O F17054 [0,1,0,0,0,0|0,0,0]=1 67 B6R0.7 CC(C)C(C)(C)Cl H10395 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.7 C[C@H](N)C(C)(C)C F16897 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.7 C[C@H](N)C(C)(C)C N11972 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.7 C[C@H](N)C(C)(C)O 86272 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.7 C[C@H](O)C(C)(C)C D93306 [0,1,0,0,0,0|1,0,1]=3 72 B6R0.7 C[C@H](O)C(C)(C)O D80869 [0,1,0,0,0,0|1,0,1]=3 73 B6R0.7 O=C(O)C(F)(F)F P14585 [0,1,0,0,0,0|2,0,0]=3 74 B6R0.7 O=C(O)C(F)(F)F P15049 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.7 O=C(O)C(F)(F)F P17642 [0,1,0,0,0,0|2,0,0]=3 76 B6R0.7 O=C(O)C(F)(F)F P17643 [0,1,0,0,0,0|2,0,0]=3 77 B6R0.7 O=C(O)C(F)(F)F P18398 [0,1,0,0,0,0|2,0,0]=3 78 B6R0.7 O=C(O)C(F)(F)F P19732 [0,1,0,0,0,0|2,0,0]=3 79 B6R0.7 O=C([O-])C(F)(F)F D76369 [0,1,0,0,0,0|2,0,1]=4 80 B6R1.4 CC1OCC1O P16543 [0,0,0,1,0,0|2,0,1]=4 81 B6R1.4 C[C@@H]1OCC1=O P16003 [0,0,0,1,0,0|2,0,0]=3 82 B6R1.4 C[C@H]1CCC1=O W18267 [0,0,0,1,0,0|1,0,0]=2 83 B6R1.4 C[C@H]1CNC1=O P20594 [0,0,0,1,0,0|1,0,0]=2 84 B6R1.4 C[C@H]1NC[C@@H]1O D79131 [0,0,0,1,0,0|2,0,1]=4 85 B6R1.4 C[C@H]1NC[C@@H]1O P18430 [0,0,0,1,0,0|2,0,1]=4 86 B6R1.4 NC1CCC1O 94999 [0,0,0,1,0,0|2,0,1]=4 87 B6R1.4 N[C@@H]1CC[C@@H]1O P18786 [0,0,0,1,0,0|2,0,1]=4 88 B6R1.4 O=C1CC[C@@H]1Br P18435 [0,0,0,1,0,0|2,0,0]=3 89 B6R1.4 OC1CCC1O D79179 [0,0,0,1,0,0|2,0,1]=4 90 B6R1.4 O[C@H]1CC[C@@H]1O P21043 [0,0,0,1,0,0|2,0,1]=4 91 B6R1.9 CC1(C)C[C@@H]1N 69330 [0,0,0,1,0,0|2,0,1]=4 92 B6R1.11 C[C@H](N)C1CC1 N10509 [0,0,0,1,0,0|2,0,1]=4 93 B6R1.11 C[C@H](N)C1CC1 W12229 [0,0,0,1,0,0|2,0,1]=4 94 B6R1.11 C[C@H](O)C1CC1 C77522 [0,0,0,1,0,0|1,0,1]=3 95 B6R1.11 C[C@H](O)C1CC1 C77523 [0,0,0,1,0,0|1,0,1]=3 96 B6R1.11 O=C([O-])[C@@H]1CO1 50549 [0,0,0,1,0,0|1,0,1]=3 97 B6R1.11 O=C([O-])[C@@H]1CO1 50593 [0,0,0,1,0,0|1,0,1]=3 98 B6R1.11 O=[S@]([O-])C1CC1 29996 [0,0,0,1,0,0|1,0,1]=3 99 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,0,0,0,0,1|1,0,2]=4 100 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,0,0,0,0,1|2,0,1]=4 101 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,0,0,0,0,1|2,0,1]=4 102 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,0,0,0,0,1|2,0,1]=4 103 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,0,0,0,0,1|2,0,1]=4 104 B6R0.2 CC(C)CC(N)=O C75541 [0,0,0,0,0,1|1,0,0]=2 105 B6R0.2 CC(C)NC(N)=O 44261 [0,0,0,0,0,1|1,0,0]=2 106 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,0,0,0,0,1|1,0,0]=2 107 B6R0.2 C[C@H](O)CN(C)C A11394 [0,0,0,0,0,1|2,0,1]=4 108 B6R0.2 NC(=O)CC(=O)O F20599 [0,0,0,0,0,1|2,0,1]=4 109 B3R0.1 CCNN D79778 [2,0,0,0,0,0|2,0,0]=4 110 B3R0.1 CCON C13232 [2,0,0,0,0,0|2,0,0]=4 111 B3R0.2 CC(=O)[O-] AC2626 [2,0,0,0,0,0|0,0,1]=3 112 B3R0.2 CC(=O)[O-] D70195 [2,0,0,0,0,0|0,0,1]=3 113 B3R0.2 CC(=O)[O-] I11566 [2,0,0,0,0,0|0,0,1]=3 114 B3R0.2 CC(Br)Br D78418 [2,0,0,0,0,0|2,0,0]=4 115 B3R0.2 C[13C](=O)O 41422 [2,0,0,0,0,0|0,0,0]=2 116 B3R0.2 C[S+](C)C AC2631 [2,0,0,0,0,0|1,0,1]=4 117 B3R0.2 O=C([O-])[O-] AC2639 [2,0,0,0,0,0|1,0,1]=4 118 B3R0.2 O=C([O-])[O-] AC7869 [2,0,0,0,0,0|1,0,1]=4 119 B3R0.2 O=C([O-])[O-] F20746 [2,0,0,0,0,0|1,0,1]=4 120 B3R0.2 [13CH3]C(=O)O 41421 [2,0,0,0,0,0|0,0,0]=2 121 B3R0.2 [15NH2]C([15NH2])=O 41394 [2,0,0,0,0,0|2,0,0]=4 122 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [2,0,0,0,0,0|2,0,0]=4 123 B5R0.1 C=CC[C@H](C)O 71459 [1,1,0,0,0,0|2,0,0]=4 124 B5R0.1 C=CC[C@H](C)O A12634 [1,1,0,0,0,0|2,0,0]=4 125 B5R0.1 CCOC(N)=S A11227 [1,1,0,0,0,0|1,1,0]=4 126 B5R0.1 CN(C)CC=O D88083 [1,1,0,0,0,0|1,0,0]=3 127 B5R0.1 CN(C)CCO D93012 [1,1,0,0,0,0|1,0,1]=4 128 B5R0.1 CNCC(=O)[O-] F20742 [1,1,0,0,0,0|0,0,1]=3 129 B5R0.1 CNC[C@H](C)O AC1157 [1,1,0,0,0,0|1,0,1]=4 130 B5R0.1 CNC[C@H](C)O N12528 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.1 COC[C@H](C)Br 78860 [1,1,0,0,0,0|1,0,1]=4 132 B5R0.1 COC[C@H](C)N 25526 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.1 COC[C@H](C)N D95458 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.1 COC[C@H](C)N W17998 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.1 C[C@H](O)CCN 83616 [1,1,0,0,0,0|1,0,1]=4 136 B5R0.1 C[C@H](O)CON O10313 [1,1,0,0,0,0|1,0,1]=4 137 B5R0.1 N#CCC(=O)[O-] D70707 [1,1,0,0,0,0|0,0,2]=4 138 B5R0.1 O=C(O)\C=C\Br AC1121 [1,1,0,0,0,0|0,0,2]=4 139 B5R0.1 O=C(O)\C=C\I W15430 [1,1,0,0,0,0|0,0,2]=4 140 B5R0.3 C=C[C@@H](N)CO 52208 [1,1,0,0,0,0|2,0,0]=4 141 B5R0.3 C=C[C@@H](N)CO 52209 [1,1,0,0,0,0|2,0,0]=4 142 B5R0.3 C=C[C@@H](N)CO 52211 [1,1,0,0,0,0|2,0,0]=4 143 B5R0.3 C=C[C@@H](O)CO 56500 [1,1,0,0,0,0|2,0,0]=4 144 B5R0.3 C=C[C@H](C)ON F31247 [1,1,0,0,0,0|2,0,0]=4 145 B5R0.3 CCC(=O)CN S11993 [1,1,0,0,0,0|1,0,0]=3 146 B5R0.3 CC[C@H](C)CN 88665 [1,1,0,0,0,0|1,0,1]=4 147 B5R0.3 CC[PH](=O)CC C77650 [1,1,0,0,0,0|2,0,0]=4 148 B5R0.3 CN[C@@H](C)CO AC8719 [1,1,0,0,0,0|0,0,1]=3 149 B5R0.3 CN[C@@H](C)CO C77593 [1,1,0,0,0,0|0,0,1]=3 150 B5R0.3 CN[C@@H](C)CO D80042 [1,1,0,0,0,0|0,0,1]=3 151 B5R0.3 CN[C@@H](C)CO D80344 [1,1,0,0,0,0|0,0,1]=3 152 B5R0.3 CN[C@@H](C)CO D82586 [1,1,0,0,0,0|0,0,1]=3 153 B5R0.3 COC(=S)SC Y14680 [1,1,0,0,0,0|1,1,0]=4 154 B5R0.3 CO[C@@H](C)CN 91001 [1,1,0,0,0,0|1,0,1]=4 155 B5R0.3 CO[C@@H](C)CO 91002 [1,1,0,0,0,0|0,0,1]=3 156 B5R0.3 C[C@@H](CN)CCl 72948 [1,1,0,0,0,0|1,0,1]=4 157 B5R0.3 C[C@@H](CO)CBr AB3182 [1,1,0,0,0,0|0,0,1]=3 158 B5R0.3 NC[C@H](F)CO 94841 [1,1,0,0,0,0|1,0,1]=4 159 B5R0.3 NC[C@H](F)CO 94845 [1,1,0,0,0,0|1,0,1]=4 160 B5R0.3 NC[C@H](F)CO 94846 [1,1,0,0,0,0|1,0,1]=4 161 B5R0.3 OC[C@H](O)CF 65949 [1,1,0,0,0,0|1,0,1]=4 162 B5R0.3 OC[C@H](O)CF F14582 [1,1,0,0,0,0|1,0,1]=4 163 B5R0.4 C#CC(C)(C)Br AB8396 [1,1,0,0,0,0|1,0,1]=4 164 B5R0.4 CC(C)(Br)CN 55595 [1,1,0,0,0,0|1,0,1]=4 165 B5R0.4 CC(C)(C)NO 77598 [1,1,0,0,0,0|1,0,0]=3 166 B5R0.4 CC(C)(Cl)CCl H11156 [1,1,0,0,0,0|1,0,1]=4 167 B5R0.4 CC(C)(F)CBr 29918 [1,1,0,0,0,0|1,0,1]=4 168 B5R0.4 CC(C)(F)CO P17817 [1,1,0,0,0,0|0,0,1]=3 169 B5R0.4 CC(C)(O)CBr A11164 [1,1,0,0,0,0|1,0,1]=4 170 B7R0.2 C=C[C@@H](O)CC(C)C A12558 [0,1,0,0,0,1|1,0,1]=4 171 B7R0.2 CC(C)CN(C)N=O D93466 [0,1,0,0,0,1|2,0,0]=4 172 B7R0.2 CC(C)NC(=O)CBr A12824 [0,1,0,0,0,1|1,0,0]=3 173 B7R0.2 CC(C)NC(=O)CI A11046 [0,1,0,0,0,1|1,0,0]=3 174 B7R0.2 CC(C)OC(=O)CN FD21588 [0,1,0,0,0,1|1,0,0]=3 175 B7R0.2 CC(C)OC(=O)NN A11099 [0,1,0,0,0,1|1,0,0]=3 176 B7R0.2 CC[C@H](C)CC(=O)O 63986 [0,1,0,0,0,1|0,0,0]=2 177 B7R0.2 CC[C@H](C)CC(C)=O A11862 [0,1,0,0,0,1|1,0,0]=3 178 B7R0.2 CC[C@H](N)CC(=O)O 51922 [0,1,0,0,0,1|1,0,0]=3 179 B7R0.2 CC[C@H](N)CC(=O)O 52000 [0,1,0,0,0,1|1,0,0]=3 180 B7R0.2 CC[C@H](O)CC(=O)O C14017 [0,1,0,0,0,1|1,0,0]=3 181 B7R0.2 COC(=O)C[C@H](C)N FD10418 [0,1,0,0,0,1|1,0,0]=3 182 B7R0.2 COC(=O)C[C@H](C)N S11691 [0,1,0,0,0,1|1,0,0]=3 183 B7R0.2 COC(C)CC(C)O 78061 [0,1,0,0,0,1|1,0,1]=4 184 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,1,0,0,0,1|1,0,1]=4 185 B7R0.2 N[C@H](CO)CC(=O)O D95019 [0,1,0,0,0,1|1,0,0]=3 186 B7R0.2 N[C@H](CO)CC(=O)O F14029 [0,1,0,0,0,1|1,0,0]=3 187 B7R0.9 CC(C)(C)CB(O)O C10943 [0,1,0,0,0,1|1,0,1]=4 188 B7R0.9 C[N+](C)(C)CC(=O)O D85123 [0,1,0,0,0,1|1,0,0]=3 189 B7R0.16 CC(C)[C@H](C)C(=O)O F17074 [0,1,0,0,0,1|0,0,0]=2 190 B7R0.16 CC(C)[C@H](C)C(=O)O I11272 [0,1,0,0,0,1|0,0,0]=2 191 B7R0.16 CC(C)[C@H](N)C(N)=O AC1523 [0,1,0,0,0,1|1,0,0]=3 192 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21039 [0,1,0,0,0,1|1,0,0]=3 193 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21040 [0,1,0,0,0,1|1,0,0]=3 194 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T70290 [0,1,0,0,0,1|1,0,0]=3 195 B7R0.5 C#CC[C@H](N)C(=O)O C73254 [0,2,0,0,0,0|1,0,0]=3 196 B7R0.5 C#CC[C@H](N)C(=O)O F12349 [0,2,0,0,0,0|1,0,0]=3 197 B7R0.5 C=CC[C@H](N)C(=O)O 67602 [0,2,0,0,0,0|1,0,0]=3 198 B7R0.5 CC(=O)[C@@H](Cl)CCO 74627 [0,2,0,0,0,0|2,0,0]=4 199 B7R0.5 CC(C)[C@@H](O)CCN 83602 [0,2,0,0,0,0|1,0,1]=4 200 B7R0.5 CCC[C@H](O)C(=O)O 77792 [0,2,0,0,0,0|1,0,0]=3 201 B7R0.5 CCOC(=O)[C@H](C)O D75729 [0,2,0,0,0,0|1,0,0]=3 202 B7R0.5 CCSC(=O)[C@H](C)N C14826 [0,2,0,0,0,0|1,1,0]=4 203 B7R0.5 CNC[C@H](N)C(=O)O N10392 [0,2,0,0,0,0|1,0,0]=3 204 B7R0.5 COC[C@H](Br)C(=O)O C76037 [0,2,0,0,0,0|1,0,0]=3 205 B7R0.5 COC[C@H](Cl)C(=O)O T70661 [0,2,0,0,0,0|1,0,0]=3 206 B7R0.5 C[C@H](NC=O)C(=O)O FD21046 [0,2,0,0,0,0|0,0,1]=3 207 B7R0.5 C[Se]C[C@H](N)C(=O)O D95282 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.5 NCC[C@H](F)C(=O)O D71941 [0,2,0,0,0,0|1,0,0]=3 209 B7R0.5 NCC[C@H](N)C(=O)O FD1070 [0,2,0,0,0,0|1,0,0]=3 210 B7R0.5 N[C@@H](CCS)C(=O)O C11384 [0,2,0,0,0,0|1,0,0]=3 211 B7R0.5 N[C@@H](CCS)C(=O)O I11579 [0,2,0,0,0,0|1,0,0]=3 212 B7R0.10 C=C(CCl)C(=O)OC 36746 [0,2,0,0,0,0|0,0,2]=4 213 B7R0.10 C=CC(=O)N(C)OC AT20366 [0,2,0,0,0,0|2,0,0]=4 214 B7R0.10 CC[C@@H](C)[C@@H](N)CO 73347 [0,2,0,0,0,0|1,0,1]=4 215 B7R0.10 CC[C@H](Br)C(=O)OC D86786 [0,2,0,0,0,0|1,0,0]=3 216 B7R0.10 CC[C@H](O)C(=O)OC 98375 [0,2,0,0,0,0|1,0,0]=3 217 B7R0.10 CN[C@@H](C)C(=O)OC D84514 [0,2,0,0,0,0|0,0,0]=2 218 B7R0.10 COC(=O)[C@@H](Br)CO AB21729 [0,2,0,0,0,0|1,0,0]=3 219 B7R0.10 COC(=O)[C@@H](C)CBr T71508 [0,2,0,0,0,0|0,0,0]=2 220 B7R0.10 COC(=O)[C@@H](Cl)CCl D77820 [0,2,0,0,0,0|1,0,0]=3 221 B7R0.10 COC(=O)[C@@H](N)CCl FD3044 [0,2,0,0,0,0|1,0,0]=3 222 B7R0.10 COC(=O)[C@@H](O)CN AC4978 [0,2,0,0,0,0|1,0,0]=3 223 B7R0.10 COC(=O)[C@@H](O)CN D97235 [0,2,0,0,0,0|1,0,0]=3 224 B7R0.10 COC(=O)[C@@H](O)CO FD9041 [0,2,0,0,0,0|1,0,0]=3 225 B7R0.13 C=CC(C)(C)C(=O)O F12167 [0,2,0,0,0,0|0,0,0]=2 226 B7R0.13 CC(=O)C(C)(C)C#N Y10746 [0,2,0,0,0,0|1,0,0]=3 227 B7R0.13 CC(=O)C(C)(C)CO Y13534 [0,2,0,0,0,0|1,0,0]=3 228 B7R0.13 CC(C)(C#N)C(=O)O 30621 [0,2,0,0,0,0|0,0,0]=2 229 B7R0.13 CC(C)(C#N)C(N)=O L10085 [0,2,0,0,0,0|1,0,0]=3 230 B7R0.13 CC(C)(CN)C(=O)O D76726 [0,2,0,0,0,0|0,0,0]=2 231 B7R0.13 CCC(C)(C)[S@@](N)=O 97000 [0,2,0,0,0,0|2,0,0]=4 232 B7R0.13 CCC(C)(C)[S@@](N)=O 97001 [0,2,0,0,0,0|2,0,0]=4 233 B7R0.13 CC[C@](C)(N)C(=O)O 63927 [0,2,0,0,0,0|0,0,0]=2 234 B7R0.13 CC[C@](C)(N)C(=O)O F12073 [0,2,0,0,0,0|0,0,0]=2 235 B7R0.13 CC[C@](C)(O)C(=O)O D78565 [0,2,0,0,0,0|0,0,0]=2 236 B7R0.13 COC(C)(C)C(N)=O Y13489 [0,2,0,0,0,0|1,0,0]=3 237 B7R0.13 C[C@](Cl)(CCl)C(=O)O W18728 [0,2,0,0,0,0|0,0,0]=2 238 B7R0.13 C[C@](N)(CO)C(=O)O 64334 [0,2,0,0,0,0|0,0,0]=2 239 B7R0.13 NCC(F)(F)C(=O)O 51202 [0,2,0,0,0,0|1,0,0]=3 240 B7R0.14 CC(C)(C)C(=N)NO W12576 [0,2,0,0,0,0|1,0,0]=3 241 B7R0.14 CC(C)(C)C(=O)CN F11054 [0,2,0,0,0,0|1,0,0]=3 242 B7R0.14 CC(C)(C)C(=O)CO F50563 [0,2,0,0,0,0|0,0,0]=2 243 B7R0.14 CC(C)(C)[C@@H](N)CO 39285 [0,2,0,0,0,0|1,0,1]=4 244 B7R0.14 CC(C)(O)C(=N)NO F18387 [0,2,0,0,0,0|1,0,0]=3 245 B7R0.14 CC(C)(O)C(=O)NN A10178 [0,2,0,0,0,0|1,0,0]=3 246 B7R0.14 CN(N=O)C(C)(C)C D93415 [0,2,0,0,0,0|2,0,0]=4 247 B7R0.14 CN[S@@](=O)C(C)(C)C D81167 [0,2,0,0,0,0|2,0,0]=4 248 B7R0.15 CC(C)C(CO)CO 73803 [0,2,0,0,0,0|0,0,2]=4 249 B7R0.15 CCN(CC)C(=O)Cl F20301 [0,2,0,0,0,0|2,0,0]=4 250 B7R0.15 CC[C@@H](CO)C(C)C C74656 [0,2,0,0,0,0|1,0,1]=4 251 B7R0.15 CC[C@H](NC)C(=O)O W18322 [0,2,0,0,0,0|0,0,0]=2 252 B7R0.15 CC[C@H](OC)C(=O)O AC6372 [0,2,0,0,0,0|0,0,0]=2 253 B7R0.15 CN[C@@H](CO)C(=O)O F11106 [0,2,0,0,0,0|0,0,0]=2 254 B7R0.15 COC(OC)C(C)C D93459 [0,2,0,0,0,0|0,0,2]=4 255 B7R0.17 CC(C)(C)S(=O)(=O)Cl C77642 [0,2,0,0,0,0|1,0,1]=4 256 B7R0.17 CC(C)(N)C(C)(C)O 53161 [0,2,0,0,0,0|1,0,1]=4 257 B5R1.2 C[C@H]1CCN1 98100 [1,0,0,1,0,0|2,0,0]=4 258 B5R1.2 C[C@H]1CCN1 P21034 [1,0,0,1,0,0|2,0,0]=4 259 B5R1.2 ClC1COC1 CS1986 [1,0,0,1,0,0|1,0,1]=4 260 B5R1.2 SC1COC1 32902 [1,0,0,1,0,0|1,0,1]=4 261 B5R1.3 ICC1CC1 P19124 [1,0,0,1,0,0|1,0,1]=4 262 B5R1.3 NNC1CC1 26649 [1,0,0,1,0,0|2,0,0]=4 263 B5R1.3 NNC1CC1 BL010354 [1,0,0,1,0,0|2,0,0]=4 264 B5R1.4 CC1CC1N 72192 [1,0,0,1,0,0|1,0,1]=4 265 B5R1.4 CC1CC1N 72742 [1,0,0,1,0,0|1,0,1]=4 266 B5R1.4 N[C@@H]1C[C@@H]1O C93526 [1,0,0,1,0,0|1,0,1]=4 267 B5R1.5 CC1(C)CN1 56316 [1,0,0,1,0,0|1,0,1]=4 268 B5R1.5 CC1(O)CC1 83778 [1,0,0,1,0,0|1,0,1]=4 269 B7R1.2 CN1CCC(=O)C1 64220 [0,0,0,1,0,1|2,0,0]=4 270 B7R1.2 C[C@@H]1CNC(=O)C1 P17327 [0,0,0,1,0,1|1,0,0]=3 271 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [0,0,0,1,0,1|1,0,1]=4 272 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [0,0,0,1,0,1|1,0,0]=3 273 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [0,0,0,1,0,1|1,0,0]=3 274 B7R1.2 C[C@H]1CNC(=O)O1 90054 [0,0,0,1,0,1|1,0,0]=3 275 B7R1.2 C[C@H]1COC(=O)N1 O10180 [0,0,0,1,0,1|0,0,0]=2 276 B7R1.2 C[C@H]1COC(=O)N1 W17357 [0,0,0,1,0,1|0,0,0]=2 277 B7R1.2 C[C@H]1COC(=O)O1 D77722 [0,0,0,1,0,1|0,0,0]=2 278 B7R1.2 N[C@@H]1CNC(=O)C1 N10626 [0,0,0,1,0,1|2,0,0]=4 279 B7R1.2 N[C@@H]1CNC(=O)C1 P12720 [0,0,0,1,0,1|2,0,0]=4 280 B7R1.2 N[C@@H]1COC(=O)C1 FD1175 [0,0,0,1,0,1|1,0,0]=3 281 B7R1.2 N[C@@H]1COC(=O)C1 W11179 [0,0,0,1,0,1|1,0,0]=3 282 B7R1.2 O=C1C=C(Br)CO1 W10959 [0,0,0,1,0,1|1,0,1]=4 283 B7R1.2 O=C1C=C(O)CO1 F21287 [0,0,0,1,0,1|1,0,1]=4 284 B7R1.2 O=C1CC[C@H](O)C1 P13127 [0,0,0,1,0,1|2,0,0]=4 285 B7R1.2 O=C1COC(=O)N1 F20602 [0,0,0,1,0,1|1,0,1]=4 286 B7R1.2 O=C1C[C@H](O)CO1 12464 [0,0,0,1,0,1|1,0,0]=3 287 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P12613 [0,0,0,1,0,1|0,0,0]=2 288 B7R1.12 C[C@H]1C[C@@H]1C(=O)O 72828 [0,0,0,1,0,1|0,0,0]=2 289 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3201 [0,0,0,1,0,1|1,0,0]=3 290 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P15680 [0,0,0,1,0,1|1,0,0]=3 291 B7R1.16 CC1(C)CC(=O)C1 P13045 [0,0,0,1,0,1|1,0,0]=3 292 B7R1.16 CC1(C)CC(=O)N1 D72853 [0,0,0,1,0,1|1,0,0]=3 293 B7R1.16 CC1(C)CC(O)C1 P16551 [0,0,0,1,0,1|1,0,1]=4 294 B7R1.16 CC1(N)CC(=O)C1 P17533 [0,0,0,1,0,1|2,0,0]=4 295 B7R1.20 C[C@H](O)CC1CC1 79072 [0,0,0,1,0,1|1,0,1]=4 296 B7R1.20 O=C(Cl)CC1CC1 P19146 [0,0,0,1,0,1|1,0,0]=3 297 B7R1.20 O=C(O)C[C@H]1CO1 P18471 [0,0,0,1,0,1|1,0,0]=3 298 B7R1.4 CC1=CCOC1=O T72100 [0,1,0,1,0,0|0,0,1]=3 299 B7R1.4 CN1CCNC1=O 81682 [0,1,0,1,0,0|2,0,0]=4 300 B7R1.4 C[C@@H]1CCC[C@@H]1O 72407 [0,1,0,1,0,0|1,0,1]=4 301 B7R1.4 C[C@@H]1CNC[C@@H]1O 72981 [0,1,0,1,0,0|1,0,1]=4 302 B7R1.4 C[C@H]1CCC[C@@H]1O 71002 [0,1,0,1,0,0|1,0,1]=4 303 B7R1.4 C[C@H]1CNC[C@@H]1O 72668 [0,1,0,1,0,0|1,0,1]=4 304 B7R1.4 C[C@H]1COC[C@@H]1N P16382 [0,1,0,1,0,0|1,0,1]=4 305 B7R1.4 C[C@H]1COC[C@@H]1O 73077 [0,1,0,1,0,0|0,0,2]=4 306 B7R1.4 NN1CCOC1=O S10190 [0,1,0,1,0,0|2,0,0]=4 307 B7R1.4 N[C@H]1CCNC1=O 51276 [0,1,0,1,0,0|2,0,0]=4 308 B7R1.4 N[C@H]1CCNC1=O 51277 [0,1,0,1,0,0|2,0,0]=4 309 B7R1.4 N[C@H]1CCNC1=O 51278 [0,1,0,1,0,0|2,0,0]=4 310 B7R1.4 N[C@H]1CCNC1=O F14678 [0,1,0,1,0,0|2,0,0]=4 311 B7R1.4 N[C@H]1CCSC1=O O10218 [0,1,0,1,0,0|1,1,0]=4 312 B7R1.4 N[C@H]1CONC1=O FD3007 [0,1,0,1,0,0|1,0,0]=3 313 B7R1.4 O=C1NCC[C@@H]1Br 78555 [0,1,0,1,0,0|2,0,0]=4 314 B7R1.4 O=C1OCC[C@@H]1O F14291 [0,1,0,1,0,0|1,0,0]=3 315 B7R1.8 CO[C@H]1CCC1=O P17941 [0,1,0,1,0,0|1,0,0]=3 316 B7R1.8 O=C1CC[C@@H]1CO P13853 [0,1,0,1,0,0|1,0,0]=3 317 B7R1.18 CC(=O)C1COC1 79962 [0,1,0,1,0,0|1,0,0]=3 318 B7R1.18 C[C@H](O)C1COC1 P18451 [0,1,0,1,0,0|1,0,1]=4 319 B7R1.18 NC(=O)C1CCC1 20365 [0,1,0,1,0,0|1,0,0]=3 320 B7R1.18 NC(=O)[C@@H]1CCN1 20741 [0,1,0,1,0,0|1,0,0]=3 321 B7R1.18 NC(=O)[C@@H]1CCN1 21273 [0,1,0,1,0,0|1,0,0]=3 322 B7R1.18 O=C(O)C1=CCC1 P16818 [0,1,0,1,0,0|0,0,1]=3 323 B7R1.18 O=C(O)C1COC1 81314 [0,1,0,1,0,0|0,0,0]=2 324 B7R1.18 O=C(O)C1CSC1 P12604 [0,1,0,1,0,0|0,0,0]=2 325 B7R1.18 O=C(O)[C@@H]1CCO1 32900 [0,1,0,1,0,0|0,0,0]=2 326 B7R1.18 O=[N+]([O-])C1CCC1 30647 [0,1,0,1,0,0|1,0,1]=4 327 B7R1.19 CC(=O)C1(Cl)CC1 D86180 [0,1,0,1,0,0|1,0,0]=3 328 B7R1.19 CC(C)C1(O)CC1 P17163 [0,1,0,1,0,0|1,0,1]=4 329 B7R1.19 NC(=O)C1(Br)CC1 D85812 [0,1,0,1,0,0|1,0,0]=3 330 B7R1.19 NC(=O)C1(N)CC1 72646 [0,1,0,1,0,0|1,0,0]=3 331 B7R1.19 NC(=O)C1(N)CC1 P15295 [0,1,0,1,0,0|1,0,0]=3 332 B7R1.22 CNC(=O)C1CC1 F14269 [0,1,0,1,0,0|1,0,0]=3 333 B7R1.22 N[C@@H](CO)C1CC1 N11217 [0,1,0,1,0,0|1,0,1]=4 334 B7R1.22 N[C@@H](CO)C1CC1 P18914 [0,1,0,1,0,0|1,0,1]=4 335 B7R1.22 N[C@@H](CO)C1CC1 Y14567 [0,1,0,1,0,0|1,0,1]=4 336 B7R1.22 O=C(CO)C1CC1 E72699 [0,1,0,1,0,0|0,0,0]=2 337 B7R1.26 CC(C)(O)C1CC1 78550 [0,1,0,1,0,0|1,0,1]=4 338 B7R0.6 CC(=O)NNC(C)C F19849 [0,0,0,0,0,2|1,0,0]=3 339 B7R0.6 CC(=O)ON=C(C)C F19954 [0,0,0,0,0,2|1,0,1]=4 340 B7R0.6 CC(C)=CCC(=O)O 24307 [0,0,0,0,0,2|0,0,1]=3 341 B7R0.6 CC(C)CC[N+](=O)[O-] AC1797 [0,0,0,0,0,2|1,0,1]=4 342 B7R0.6 C[C@H](Cl)CCC(=O)Cl W17602 [0,0,0,0,0,2|2,0,0]=4 343 B7R0.6 C[C@H](O)CCC(=O)[O-] AC8853 [0,0,0,0,0,2|1,0,1]=4 344 B7R0.6 C[S+](C)CCC(=O)O T70554 [0,0,0,0,0,2|1,0,0]=3