0 B5R0.5 CC(=O)C(N)=S 93979 [0,0,0,0,0,0|1,1,0]=2 1 B5R0.5 CC(=O)[C@H](C)N D76571 [0,0,0,0,0,0|1,0,1]=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|4,0,0]=4 4 B5R0.5 C[C@H](N)C(N)=O 25148 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.5 C[C@H](O)C(=N)N 71516 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.5 C[C@H](O)[C@H](C)O C91323 [0,0,0,0,0,0|0,0,4]=4 7 B5R0.5 NC(=S)C(N)=S D78448 [0,0,0,0,0,0|2,2,0]=4 8 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [0,0,0,0,0,0|2,0,0]=2 9 B4R0.1 C=C[C@H](C)N 81150 [1,0,0,0,0,0|1,0,2]=4 10 B4R0.1 C=C[C@H](C)N C77628 [1,0,0,0,0,0|1,0,2]=4 11 B4R0.1 C=C[C@H](C)N N11410 [1,0,0,0,0,0|1,0,2]=4 12 B4R0.1 CC(=N)NN C74999 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.1 CC[C@H](C)N 74047 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.1 C\C=C(\C)Br D93160 [1,0,0,0,0,0|1,0,0]=2 15 B4R0.1 NCC(=O)O A10882 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 NCC(=O)O T72551 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 NNC(N)=O D77852 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 O=C([O-])C[O-] 47204 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.3 C=C(CBr)C(=O)O 74879 [0,1,0,0,0,0|2,0,0]=3 20 B6R0.3 C=C[C@H](C)C(=O)O T72590 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.3 CC(C)C(=O)CCl D94573 [0,1,0,0,0,0|1,0,1]=3 22 B6R0.3 CCN(C)C(C)=O F19909 [0,1,0,0,0,0|2,0,0]=3 23 B6R0.3 CC[C@H](C)C(=O)O 88659 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.3 CC[C@H](N)C(N)=O I10243 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.3 CN(C)C(=O)CN FD21613 [0,1,0,0,0,0|2,0,0]=3 26 B6R0.3 CNC(=O)[C@H](C)N C78177 [0,1,0,0,0,0|1,0,1]=3 27 B6R0.3 CNC(=O)[C@H](C)N C78349 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.3 CNC(=O)[C@H](C)N FD21069 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.3 COC(=O)N(C)C D93880 [0,1,0,0,0,0|2,0,0]=3 30 B6R0.3 CSC(=S)N(C)C D93298 [0,1,0,0,0,0|2,1,0]=4 31 B6R0.3 C[C@@H](CN)C(=O)O F15101 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.3 C[C@@H](CN)C(=O)O F15242 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.3 C[C@@H](CO)C(=O)O FD6004 [0,1,0,0,0,0|1,0,2]=4 34 B6R0.3 C[C@H](C#N)C(=O)O C75969 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.3 C[C@H](ON)C(=O)O AT14512 [0,1,0,0,0,0|1,0,2]=4 36 B6R0.3 C[C@H](ON)C(=O)O Y13476 [0,1,0,0,0,0|1,0,2]=4 37 B6R0.3 NC(=O)[C@@H](N)CO D75098 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.3 NC[C@H](F)C(=O)O T73016 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.3 NC[C@H](O)C(=O)O O10173 [0,1,0,0,0,0|1,0,2]=4 40 B6R0.3 N[C@@H](CCl)C(=O)O FD21124 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.3 O=C(CBr)C(Br)Br F16018 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.3 O=C(O)[C@@H](Br)CO A10085 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.3 O=C(O)[C@@H](Br)CO AB19244 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.3 O=C(O)[C@@H](O)CCl 84142 [0,1,0,0,0,0|1,0,2]=4 45 B6R0.7 CC(=O)C(C)(C)N 71804 [0,1,0,0,0,0|1,0,1]=3 46 B6R0.7 CC(C)(C)C(=O)[O-] C71251 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.7 CC(C)(Cl)C(=O)Cl S11011 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.7 CC(C)(S)C(=O)O F17054 [0,1,0,0,0,0|1,1,1]=4 49 B6R1.4 C[C@@H]1OCC1=O P16003 [0,0,0,1,0,0|0,0,2]=3 50 B6R1.4 C[C@H]1CCC1=O W18267 [0,0,0,1,0,0|1,0,1]=3 51 B6R1.4 C[C@H]1CNC1=O P20594 [0,0,0,1,0,0|2,0,1]=4 52 B6R1.4 O=C1CC[C@@H]1Br P18435 [0,0,0,1,0,0|1,0,1]=3 53 B6R1.11 O=C([O-])[C@@H]1CO1 50549 [0,0,0,1,0,0|1,0,2]=4 54 B6R1.11 O=C([O-])[C@@H]1CO1 50593 [0,0,0,1,0,0|1,0,2]=4 55 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,0,0,0,0,1|1,0,0]=2 56 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,0,0,0,0,1|0,0,1]=2 57 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,0,0,0,0,1|0,0,1]=2 58 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,0,0,0,0,1|0,0,1]=2 59 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,0,0,0,0,1|0,0,1]=2 60 B6R0.2 CC(C)CC(N)=O C75541 [0,0,0,0,0,1|2,0,1]=4 61 B6R0.2 CC(C)NC(N)=O 44261 [0,0,0,0,0,1|2,0,1]=4 62 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,0,0,0,0,1|1,0,2]=4 63 B6R0.2 NC(=O)CC(=O)O F20599 [0,0,0,0,0,1|2,0,0]=3 64 B3R0.1 C[Se][Se]C H10908 [2,0,0,0,0,0|2,0,0]=4 65 B3R0.2 CC(=O)[O-] AC2626 [2,0,0,0,0,0|0,0,1]=3 66 B3R0.2 CC(=O)[O-] D70195 [2,0,0,0,0,0|0,0,1]=3 67 B3R0.2 CC(=O)[O-] I11566 [2,0,0,0,0,0|0,0,1]=3 68 B3R0.2 C[13C](=O)O 41422 [2,0,0,0,0,0|0,0,1]=3 69 B3R0.2 C[S+](C)C AC2631 [2,0,0,0,0,0|2,0,0]=4 70 B3R0.2 O=C([O-])[O-] AC2639 [2,0,0,0,0,0|1,0,1]=4 71 B3R0.2 O=C([O-])[O-] AC7869 [2,0,0,0,0,0|1,0,1]=4 72 B3R0.2 O=C([O-])[O-] F20746 [2,0,0,0,0,0|1,0,1]=4 73 B3R0.2 [13CH3]C(=O)O 41421 [2,0,0,0,0,0|0,0,1]=3 74 B3R0.2 [15NH2]C([15NH2])=O 41394 [2,0,0,0,0,0|2,0,0]=4 75 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.1 CN(C)CC=O D88083 [1,1,0,0,0,0|2,0,0]=4 77 B5R0.1 CNCC(=O)[O-] F20742 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.1 C\C(I)=C/CI AC8880 [1,1,0,0,0,0|1,0,0]=3 79 B5R0.1 C\C(I)=C\CI AC3855 [1,1,0,0,0,0|1,0,0]=3 80 B5R0.1 O=C(O)\C=C\Br AC1121 [1,1,0,0,0,0|1,0,1]=4 81 B5R0.1 O=C(O)\C=C\I W15430 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.3 CCC(=O)CN S11993 [1,1,0,0,0,0|0,0,1]=3 83 B5R0.3 CC[PH](=O)CC C77650 [1,1,0,0,0,0|1,0,1]=4 84 B5R0.3 COC(=S)SC Y14680 [1,1,0,0,0,0|1,1,0]=4 85 B5R0.4 CO[P@@](C)(=O)Cl D95174 [1,1,0,0,0,0|2,0,0]=4 86 B7R0.2 CC(C)NC(=O)CBr A12824 [0,1,0,0,0,1|1,0,1]=4 87 B7R0.2 CC(C)NC(=O)CI A11046 [0,1,0,0,0,1|1,0,1]=4 88 B7R0.2 CC(C)OC(=O)CN FD21588 [0,1,0,0,0,1|1,0,1]=4 89 B7R0.2 CC[C@H](C)CC(C)=O A11862 [0,1,0,0,0,1|1,0,1]=4 90 B7R0.2 COC(=O)CC(=N)N AC2408 [0,1,0,0,0,1|2,0,0]=4 91 B7R0.2 COC(=O)C[C@H](C)N FD10418 [0,1,0,0,0,1|1,0,1]=4 92 B7R0.2 COC(=O)C[C@H](C)N S11691 [0,1,0,0,0,1|1,0,1]=4 93 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,1,0,0,0,1|0,0,1]=3 94 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,1,0,0,0,1|0,0,0]=2 95 B7R0.16 O=C(O)C(F)C(=O)O A51197 [0,1,0,0,0,1|2,0,0]=4 96 B7R0.16 O=C(O)C(O)C(=O)O H10518 [0,1,0,0,0,1|2,0,0]=4 97 B7R0.5 CC(=O)[C@@H](Cl)CCO 74627 [0,2,0,0,0,0|1,0,1]=4 98 B7R0.5 CCOC(=O)C(=N)N W18562 [0,2,0,0,0,0|2,0,0]=4 99 B7R0.5 CCOC(=O)[C@H](C)O D75729 [0,2,0,0,0,0|0,0,2]=4 100 B7R0.5 CCSC(=O)[C@H](C)N C14826 [0,2,0,0,0,0|1,0,1]=4 101 B7R0.5 C[C@H](NC=O)C(=O)O FD21046 [0,2,0,0,0,0|1,0,1]=4 102 B7R0.10 C=C(CCl)C(=O)OC 36746 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.10 CC[C@H](Br)C(=O)OC D86786 [0,2,0,0,0,0|1,0,1]=4 104 B7R0.10 CC[C@H](O)C(=O)OC 98375 [0,2,0,0,0,0|0,0,2]=4 105 B7R0.10 CN[C@@H](C)C(=O)OC D84514 [0,2,0,0,0,0|1,0,1]=4 106 B7R0.10 COC(=O)[C@@H](Br)CO AB21729 [0,2,0,0,0,0|1,0,1]=4 107 B7R0.10 COC(=O)[C@@H](C)CBr T71508 [0,2,0,0,0,0|1,0,1]=4 108 B7R0.10 COC(=O)[C@@H](Cl)CCl D77820 [0,2,0,0,0,0|1,0,1]=4 109 B7R0.10 COC(=O)[C@@H](N)CCl FD3044 [0,2,0,0,0,0|1,0,1]=4 110 B7R0.10 COC(=O)[C@@H](O)CN AC4978 [0,2,0,0,0,0|0,0,2]=4 111 B7R0.10 COC(=O)[C@@H](O)CN D97235 [0,2,0,0,0,0|0,0,2]=4 112 B7R0.10 COC(=O)[C@@H](O)CO FD9041 [0,2,0,0,0,0|0,0,2]=4 113 B7R0.13 CC(=O)C(C)(C)C#N Y10746 [0,2,0,0,0,0|1,0,1]=4 114 B7R0.13 CC(=O)C(C)(C)CO Y13534 [0,2,0,0,0,0|0,0,2]=4 115 B7R0.14 CC(C)(C)C(=O)CN F11054 [0,2,0,0,0,0|1,0,1]=4 116 B7R0.14 CC(C)(C)C(=O)CO F50563 [0,2,0,0,0,0|1,0,1]=4 117 B7R1.2 C=C1CCC(=O)O1 T71516 [0,0,0,1,0,1|1,0,0]=3 118 B7R1.2 CC1=CC(=O)CO1 Y10351 [0,0,0,1,0,1|0,0,1]=3 119 B7R1.2 CC1=CNC(=O)N1 O11257 [0,0,0,1,0,1|2,0,0]=4 120 B7R1.2 CC1=CNC(=O)S1 C90545 [0,0,0,1,0,1|2,0,0]=4 121 B7R1.2 CC1=CSC(C)=C1 O10605 [0,0,0,1,0,1|1,1,0]=4 122 B7R1.2 CC1=NC(=O)NN1 79696 [0,0,0,1,0,1|2,0,0]=4 123 B7R1.2 CC1=NN=C(C)C1 N10051 [0,0,0,1,0,1|2,0,0]=4 124 B7R1.2 CN1CCC(=O)C1 64220 [0,0,0,1,0,1|2,0,0]=4 125 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [0,0,0,1,0,1|1,0,1]=4 126 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [0,0,0,1,0,1|1,0,1]=4 127 B7R1.2 NC1=CC(=O)CC1 90005 [0,0,0,1,0,1|1,0,0]=3 128 B7R1.2 NC1=NC(=O)CO1 C73385 [0,0,0,1,0,1|1,0,1]=4 129 B7R1.2 O=C1C=C(Br)CC1 W19329 [0,0,0,1,0,1|1,0,0]=3 130 B7R1.2 O=C1C=C(Br)CO1 W10959 [0,0,0,1,0,1|2,0,0]=4 131 B7R1.2 O=C1C=C(I)CC1 A12694 [0,0,0,1,0,1|1,0,0]=3 132 B7R1.2 O=C1C=C(O)CO1 F21287 [0,0,0,1,0,1|1,0,1]=4 133 B7R1.2 O=C1CC(=O)NN1 A12550 [0,0,0,1,0,1|2,0,0]=4 134 B7R1.2 O=C1CC[C@H](O)C1 P13127 [0,0,0,1,0,1|0,0,2]=4 135 B7R1.2 O=C1CNC(=O)C1 76756 [0,0,0,1,0,1|1,0,0]=3 136 B7R1.2 O=C1COC(=O)N1 F20602 [0,0,0,1,0,1|1,0,0]=3 137 B7R1.16 CC1(C)CC(=O)C1 P13045 [0,0,0,1,0,1|1,0,1]=4 138 B7R1.16 CC1(C)CC(=O)N1 D72853 [0,0,0,1,0,1|1,0,1]=4 139 B7R1.16 CC1(N)CC(=O)C1 P17533 [0,0,0,1,0,1|1,0,1]=4 140 B7R1.4 BrC1=C(Br)CCC1 79351 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.4 CC1=C(C)NC=C1 F20873 [0,1,0,1,0,0|2,0,0]=4 142 B7R1.4 CC1=C(C)NC=N1 SC3541 [0,1,0,1,0,0|2,0,0]=4 143 B7R1.4 CC1=CCOC1=O T72100 [0,1,0,1,0,0|1,0,0]=3 144 B7R1.4 CN1CCNC1=O 81682 [0,1,0,1,0,0|2,0,0]=4 145 B7R1.4 NN1CCOC1=O S10190 [0,1,0,1,0,0|2,0,0]=4 146 B7R1.4 N[C@H]1CCNC1=O 51276 [0,1,0,1,0,0|1,0,1]=4 147 B7R1.4 N[C@H]1CCNC1=O 51277 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.4 N[C@H]1CCNC1=O 51278 [0,1,0,1,0,0|1,0,1]=4 149 B7R1.4 N[C@H]1CCNC1=O F14678 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.4 N[C@H]1CCSC1=O O10218 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.4 O=C1NCC[C@@H]1Br 78555 [0,1,0,1,0,0|1,0,1]=4 152 B7R1.4 O=C1OCC[C@@H]1O F14291 [0,1,0,1,0,0|0,0,2]=4 153 B7R1.8 CO[C@H]1CCC1=O P17941 [0,1,0,1,0,0|0,0,2]=4 154 B7R1.8 O=C1CC[C@@H]1CO P13853 [0,1,0,1,0,0|0,0,2]=4 155 B7R1.18 CC(=O)C1COC1 79962 [0,1,0,1,0,0|0,0,2]=4 156 B7R1.18 O=C(O)C1=CCC1 P16818 [0,1,0,1,0,0|2,0,0]=4 157 B7R1.19 CC(=O)C1(Cl)CC1 D86180 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.22 CNC(=O)C1CC1 F14269 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.22 O=C(CO)C1CC1 E72699 [0,1,0,1,0,0|1,0,1]=4 160 B7R0.6 CC(=O)NNC(C)C F19849 [0,0,0,0,0,2|1,0,1]=4 161 B7R0.6 CC(=O)ON=C(C)C F19954 [0,0,0,0,0,2|1,0,0]=3 162 B7R0.6 CC(C)=CCC(=O)O 24307 [0,0,0,0,0,2|2,0,0]=4 163 B7R0.6 O=C(O)CCC(=O)O D85169 [0,0,0,0,0,2|2,0,0]=4