0 B5R0.1 C=C(C)CON F31248 [0,0,0,0,0,0|4,0,0]=4 1 B5R0.1 C=CC[C@H](C)O 71459 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.1 C=CC[C@H](C)O A12634 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 CCOC(N)=S A11227 [0,0,0,0,0,0|1,1,2]=4 4 B5R0.1 CN(C)CC=O D88083 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.1 CNCC(=O)[O-] F20742 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 C\C(I)=C/CI AC8880 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 C\C(I)=C\CI AC3855 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 N#CCC(=O)[O-] D70707 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 O=C(O)\C=C\Br AC1121 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.1 O=C(O)\C=C\I W15430 [0,0,0,0,0,0|3,0,0]=3 11 B4R0.1 C=C[C@H](C)N 81150 [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 C=C[C@H](C)N C77628 [1,0,0,0,0,0|1,0,1]=3 13 B4R0.1 C=C[C@H](C)N N11410 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 CC(=N)NN C74999 [1,0,0,0,0,0|3,0,0]=4 15 B4R0.1 C\C=C(\C)Br D93160 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 NCC(=O)O A10882 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 NCC(=O)O T72551 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 NNC(N)=O D77852 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.1 O=C([O-])C[O-] 47204 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.2 C=CCNN D79874 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.2 C=C\C=C/C T71862 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.2 CCONC AT14498 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.2 N\C=C\C=O W10858 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.1 C=C=CC(=O)OC F20885 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.1 C=CC[C@H](N)CO F16846 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.1 CCNC(=O)CO 79517 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.1 CNC(=O)CCN C75423 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.1 CNC(=O)CCO AC6610 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.1 CNC(=O)CCS A11187 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.1 COC(=O)C#CI E72701 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.1 COC(=O)OCCl R10013 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.1 COC(=O)\C=C\I C10406 [0,1,0,0,0,0|2,0,0]=3 33 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,1,0,0,0,0|2,0,0]=3 34 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,1,0,0,0,0|1,0,1]=3 35 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,1,0,0,0,0|1,0,1]=3 36 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,1,0,0,0,0|1,0,1]=3 37 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,1,0,0,0,0|1,0,1]=3 38 B6R0.2 NC(=O)CC(=O)O F20599 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.3 C=C[C@H](C)C(=O)O T72590 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 C=C[C@H](N)C(=O)O 33352 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.3 C=C[C@H](N)C(=O)O 39549 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.3 CCN(C)C(C)=O F19909 [0,1,0,0,0,0|1,0,2]=4 43 B6R0.4 C#CCNC(C)=O 78861 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.4 C#CCOC(N)=O 79516 [0,1,0,0,0,0|1,0,2]=4 45 B6R0.4 C=CCCC(=O)Cl F16765 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.4 CC(=O)CCC=O P17049 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.4 CC(=O)CCCBr 25631 [0,1,0,0,0,0|1,0,2]=4 48 B6R0.4 CC(=O)OCCN W11955 [0,1,0,0,0,0|0,0,2]=3 49 B6R0.4 CCOCC(=O)O D73862 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.4 COC=CC(=O)O D97266 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.4 NC(=O)OCCO A11395 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.4 O=C(O)\C=C\CCl 11303 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.5 C=CCC(C)(C)C T71314 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.5 C=CCS(=O)(=O)Cl 80232 [0,1,0,0,0,0|3,0,0]=4 55 B6R0.5 C=CC[N+](C)(C)C AC2497 [0,1,0,0,0,0|3,0,0]=4 56 B6R1.2 BrC1=NC=CO1 N12756 [0,0,0,1,0,0|2,0,0]=3 57 B6R1.2 CC1=CC=CN1 23756 [0,0,0,1,0,0|2,0,0]=3 58 B6R1.2 CC1=CNC=C1 59365 [0,0,0,1,0,0|3,0,0]=4 59 B6R1.2 CC1=COC=C1 W18310 [0,0,0,1,0,0|3,0,0]=4 60 B6R1.2 CC1=NOC=C1 35767 [0,0,0,1,0,0|3,0,0]=4 61 B6R1.2 ClC1=NC=CN1 71370 [0,0,0,1,0,0|3,0,0]=4 62 B6R1.2 IC1=NC=CO1 38371 [0,0,0,1,0,0|2,0,0]=3 63 B6R1.2 NC1=CC=NO1 AB9529 [0,0,0,1,0,0|2,0,1]=4 64 B6R1.2 O=C1C=CCN1 AC1277 [0,0,0,1,0,0|1,0,2]=4 65 B6R1.2 O=C1CNCN1 25530 [0,0,0,1,0,0|2,0,1]=4 66 B6R1.2 OC1=NC=CS1 25638 [0,0,0,1,0,0|1,1,1]=4 67 B6R1.2 SC1=CC=CS1 23061 [0,0,0,1,0,0|0,2,1]=4 68 B6R1.5 CC1CC(=O)C1 P12177 [0,0,0,1,0,0|1,0,2]=4 69 B6R1.5 CN1CC(=O)C1 P15929 [0,0,0,1,0,0|2,0,1]=4 70 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [0,0,0,1,0,0|0,0,2]=3 71 B6R1.5 O=C1CC(O)C1 P12929 [0,0,0,1,0,0|2,0,1]=4 72 B3R0.1 CCON C13232 [2,0,0,0,0,0|1,0,1]=4 73 B3R0.2 CC(=O)[O-] AC2626 [2,0,0,0,0,0|0,0,1]=3 74 B3R0.2 CC(=O)[O-] D70195 [2,0,0,0,0,0|0,0,1]=3 75 B3R0.2 CC(=O)[O-] I11566 [2,0,0,0,0,0|0,0,1]=3 76 B3R0.2 C[13C](=O)O 41422 [2,0,0,0,0,0|0,0,0]=2 77 B3R0.2 O=C([O-])[O-] AC2639 [2,0,0,0,0,0|1,0,1]=4 78 B3R0.2 O=C([O-])[O-] AC7869 [2,0,0,0,0,0|1,0,1]=4 79 B3R0.2 O=C([O-])[O-] F20746 [2,0,0,0,0,0|1,0,1]=4 80 B3R0.2 [13CH3]C(=O)O 41421 [2,0,0,0,0,0|0,0,0]=2 81 B3R0.2 [15NH2]C([15NH2])=O 41394 [2,0,0,0,0,0|2,0,0]=4 82 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.3 C=C[C@@H](N)CO 52208 [1,1,0,0,0,0|1,0,1]=4 84 B5R0.3 C=C[C@@H](N)CO 52209 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.3 C=C[C@@H](N)CO 52211 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.3 C=C[C@@H](O)CO 56500 [1,1,0,0,0,0|0,0,2]=4 87 B5R0.3 C=C[C@H](C)ON F31247 [1,1,0,0,0,0|0,0,2]=4 88 B5R0.3 CCC(=O)CN S11993 [1,1,0,0,0,0|0,0,2]=4 89 B5R0.3 COC(=S)SC Y14680 [1,1,0,0,0,0|0,1,1]=4 90 B5R0.4 C=CS(=O)(=O)Cl H11052 [1,1,0,0,0,0|2,0,0]=4 91 B5R0.4 C=CS(=O)(=O)O T71619 [1,1,0,0,0,0|2,0,0]=4 92 B5R0.4 C=CS(N)(=O)=O D75049 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.4 CO[P@@](C)(=O)Cl D95174 [1,1,0,0,0,0|1,0,1]=4 94 B5R0.5 CC(=O)C(N)=S 93979 [1,1,0,0,0,0|1,0,0]=3 95 B5R0.5 CC(=O)[C@H](C)N D76571 [1,1,0,0,0,0|0,0,2]=4 96 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [1,1,0,0,0,0|2,0,0]=4 97 B5R0.2 C=CCCNC W16107 [1,1,0,0,0,0|1,0,1]=4 98 B7R0.2 CC(C)OC(=O)CN FD21588 [0,2,0,0,0,0|0,0,2]=4 99 B7R0.2 COC(=O)CC(=N)N AC2408 [0,2,0,0,0,0|2,0,0]=4 100 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,2,0,0,0,0|1,0,1]=4 101 B7R0.3 C=CCCC(=O)OC AT23749 [0,2,0,0,0,0|1,0,0]=3 102 B7R0.3 CCC(=O)OCCO A11774 [0,2,0,0,0,0|0,0,2]=4 103 B7R0.3 COC(=O)\C=C\CCl AT12623 [0,2,0,0,0,0|1,0,1]=4 104 B7R0.3 COC(=O)\C=C\CN AT20770 [0,2,0,0,0,0|1,0,1]=4 105 B7R0.5 C=CC[C@H](N)C(=O)O 67602 [0,2,0,0,0,0|2,0,0]=4 106 B7R0.5 CCOC(=O)[C@H](C)O D75729 [0,2,0,0,0,0|0,0,2]=4 107 B7R0.7 C=C=CC(=O)OCC T71774 [0,2,0,0,0,0|1,0,1]=4 108 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,2,0,0,0,0|1,0,1]=4 109 B7R0.13 C=CC(C)(C)C(=O)O F12167 [0,2,0,0,0,0|2,0,0]=4 110 B7R0.4 CC(=O)OCCCBr C75766 [0,2,0,0,0,0|0,0,2]=4 111 B7R0.4 C\C=C/C=C/C(=O)O D86563 [0,2,0,0,0,0|2,0,0]=4 112 B7R0.6 CC(=O)ON=C(C)C F19954 [0,2,0,0,0,0|0,0,1]=3 113 B7R0.6 CC(C)=CCC(=O)O 24307 [0,2,0,0,0,0|2,0,0]=4 114 B5R1.1 C1=CCSC1 F20684 [1,0,0,1,0,0|2,0,0]=4 115 B5R1.1 C1=C[Se]C=C1 A12389 [1,0,0,1,0,0|0,1,1]=4 116 B7R1.1 BrCC1=CC=NO1 33595 [0,1,0,1,0,0|2,0,0]=4 117 B7R1.1 BrCC1=CN=CO1 92893 [0,1,0,1,0,0|2,0,0]=4 118 B7R1.1 BrCC1=NC=CO1 92941 [0,1,0,1,0,0|1,0,0]=3 119 B7R1.1 BrCC1=NC=CS1 73557 [0,1,0,1,0,0|1,1,0]=4 120 B7R1.1 CCC1=NN=CO1 C10407 [0,1,0,1,0,0|2,0,0]=4 121 B7R1.1 CNC1=NC=CO1 71780 [0,1,0,1,0,0|1,0,0]=3 122 B7R1.1 CNC1=NC=CS1 26158 [0,1,0,1,0,0|1,1,0]=4 123 B7R1.1 CSC1=NC=CN1 AC1458 [0,1,0,1,0,0|2,0,0]=4 124 B7R1.1 CSC1=NC=CO1 O10533 [0,1,0,1,0,0|1,0,0]=3 125 B7R1.1 ClCC1=CC=CS1 79790 [0,1,0,1,0,0|1,1,0]=4 126 B7R1.1 ClCC1=CC=NO1 33348 [0,1,0,1,0,0|2,0,0]=4 127 B7R1.1 ClCC1=CN=CO1 RB3366 [0,1,0,1,0,0|2,0,0]=4 128 B7R1.1 ClCC1=NC=CS1 BL005472 [0,1,0,1,0,0|1,1,0]=4 129 B7R1.1 N#CC1=NC=CO1 57346 [0,1,0,1,0,0|1,0,1]=4 130 B7R1.1 NCC1=CC=CN1 25931 [0,1,0,1,0,0|2,0,0]=4 131 B7R1.1 NCC1=CC=NO1 33343 [0,1,0,1,0,0|2,0,0]=4 132 B7R1.1 NCC1=CC=NO1 33364 [0,1,0,1,0,0|2,0,0]=4 133 B7R1.1 NCC1=NC=CN1 C72548 [0,1,0,1,0,0|2,0,0]=4 134 B7R1.1 NCC1=NN=CO1 S11004 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.1 O=CC1=CC=C[Se]1 T72165 [0,1,0,1,0,0|0,1,1]=4 136 B7R1.1 O=CC1=CN=CO1 39069 [0,1,0,1,0,0|1,0,1]=4 137 B7R1.1 OCC1=CC=NO1 33580 [0,1,0,1,0,0|2,0,0]=4 138 B7R1.2 C=C1CCC(=O)O1 T71516 [0,1,0,1,0,0|0,0,0]=2 139 B7R1.2 CC1=CC(=O)CO1 Y10351 [0,1,0,1,0,0|0,0,2]=4 140 B7R1.2 CC1=CC=C(Br)O1 C71939 [0,1,0,1,0,0|1,0,0]=3 141 B7R1.2 CC1=CN=C(N)O1 80158 [0,1,0,1,0,0|2,0,0]=4 142 B7R1.2 CC1=CNC(=O)N1 O11257 [0,1,0,1,0,0|2,0,0]=4 143 B7R1.2 CC1=CNC(=O)S1 C90545 [0,1,0,1,0,0|1,1,0]=4 144 B7R1.2 CC1=COC(Br)=N1 S10976 [0,1,0,1,0,0|2,0,0]=4 145 B7R1.2 CC1=COC(S)=N1 W16843 [0,1,0,1,0,0|1,1,0]=4 146 B7R1.2 CC1=CSC(C)=C1 O10605 [0,1,0,1,0,0|1,1,0]=4 147 B7R1.2 CC1=NC=C(Br)S1 29668 [0,1,0,1,0,0|1,1,0]=4 148 B7R1.2 CC1=NC=C(N)S1 80222 [0,1,0,1,0,0|1,1,0]=4 149 B7R1.2 CC1=NN=C(N)O1 71460 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.2 CC1=NN=C(S)O1 F19936 [0,1,0,1,0,0|2,0,0]=4 151 B7R1.2 CC1=NOC(N)=N1 AT13650 [0,1,0,1,0,0|2,0,0]=4 152 B7R1.2 CC1=NOC(O)=N1 C90490 [0,1,0,1,0,0|2,0,0]=4 153 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [0,1,0,1,0,0|0,0,2]=4 154 B7R1.2 C[C@H]1CNC(=O)O1 90054 [0,1,0,1,0,0|0,0,2]=4 155 B7R1.2 C[C@H]1COC(=O)O1 D77722 [0,1,0,1,0,0|0,0,2]=4 156 B7R1.2 NC1=CC(=O)CC1 90005 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.2 NC1=CC(=O)NO1 D73552 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.2 NC1=NC(=O)CO1 C73385 [0,1,0,1,0,0|2,0,0]=4 159 B7R1.2 N[C@@H]1COC(=O)C1 FD1175 [0,1,0,1,0,0|0,0,2]=4 160 B7R1.2 N[C@@H]1COC(=O)C1 W11179 [0,1,0,1,0,0|0,0,2]=4 161 B7R1.2 O=C1C=C(Br)CC1 W19329 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.2 O=C1C=C(Br)CO1 W10959 [0,1,0,1,0,0|0,0,2]=4 163 B7R1.2 O=C1C=C(I)CC1 A12694 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.2 O=C1C=C(O)CO1 F21287 [0,1,0,1,0,0|0,0,2]=4 165 B7R1.2 O=C1C=C[C@@H](O)O1 F11119 [0,1,0,1,0,0|0,0,2]=4 166 B7R1.2 O=C1C=C[C@H](Br)O1 D96050 [0,1,0,1,0,0|0,0,2]=4 167 B7R1.2 O=C1CC(=O)NN1 A12550 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.2 O=C1CNC(=O)C1 76756 [0,1,0,1,0,0|1,0,1]=4 169 B7R1.2 O=C1COC(=O)N1 F20602 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.2 O=C1C[C@H](O)CO1 12464 [0,1,0,1,0,0|0,0,2]=4 171 B7R1.3 CC1=NC=CN=N1 C74235 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.3 O=C1C=CCCN1 88830 [0,1,0,1,0,0|1,0,1]=4 173 B7R1.3 O=C1C=CCOC1 O10790 [0,1,0,1,0,0|0,0,2]=4 174 B7R1.3 O=C1CNCCO1 RB3226 [0,1,0,1,0,0|0,0,2]=4 175 B7R1.4 CC1=C(Br)C=NO1 F19689 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.4 CC1=C(C)NC=C1 F20873 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.4 CC1=C(N)C=NO1 D82481 [0,1,0,1,0,0|2,0,0]=4 178 B7R1.4 CC1=C(N)ON=C1 C74807 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.4 CC1=CCOC1=O T72100 [0,1,0,1,0,0|0,0,1]=3 180 B7R1.4 CN1C=CN=C1I 23828 [0,1,0,1,0,0|2,0,0]=4 181 B7R1.4 CN1C=CNC1=O F12570 [0,1,0,1,0,0|1,0,0]=3 182 B7R1.4 O=C1OCC[C@@H]1O F14291 [0,1,0,1,0,0|0,0,2]=4