0 B5R0.3 C=C[C@@H](N)CO 52208 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 C=C[C@@H](N)CO 52209 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.3 C=C[C@@H](N)CO 52211 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.3 C=C[C@@H](O)CO 56500 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.3 C=C[C@H](C)ON F31247 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.3 CCC(=O)CN S11993 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.3 CC[PH](=O)CC C77650 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.3 COC(=S)NN Y13479 [0,0,0,0,0,0|2,1,0]=3 8 B5R0.3 COC(=S)SC Y14680 [0,0,0,0,0,0|1,1,1]=3 9 B5R0.3 CO[C@@H](C)CN 91001 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.3 CO[C@@H](C)CO 91002 [0,0,0,0,0,0|2,0,2]=4 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|1,0,1]=3 17 B4R0.1 NCC(=O)O T72551 [1,0,0,0,0,0|1,0,1]=3 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|1,0,2]=4 20 B4R0.2 C=CCNN D79874 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.2 C=C\C=C/C T71862 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.2 COCCI A50601 [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|3,0,0]=4 24 B6R0.1 C=C=CC(=O)OC F20885 [0,1,0,0,0,0|0,0,0]=1 25 B6R0.1 CCNC(=O)CO 79517 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.1 CNC(=O)CCN C75423 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.1 CNC(=O)CCO AC6610 [0,1,0,0,0,0|1,0,2]=4 28 B6R0.1 CNC(=O)CCS A11187 [0,1,0,0,0,0|1,0,2]=4 29 B6R0.1 COC(=O)C#CI E72701 [0,1,0,0,0,0|0,0,2]=3 30 B6R0.1 COC(=O)OCCl R10013 [0,1,0,0,0,0|1,0,1]=3 31 B6R0.1 COC(=O)\C=C\I C10406 [0,1,0,0,0,0|0,0,0]=1 32 B6R0.1 NNC(=O)CCO C77491 [0,1,0,0,0,0|3,0,0]=4 33 B6R0.3 CC(C)C(=O)CCl D94573 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.3 CN(C)C(=O)CN FD21613 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.3 CNC(=O)[C@H](C)N C78177 [0,1,0,0,0,0|1,0,2]=4 36 B6R0.3 CNC(=O)[C@H](C)N C78349 [0,1,0,0,0,0|1,0,2]=4 37 B6R0.3 CNC(=O)[C@H](C)N FD21069 [0,1,0,0,0,0|1,0,2]=4 38 B6R0.3 COC(=O)N(C)C D93880 [0,1,0,0,0,0|1,0,1]=3 39 B6R1.2 BrC1=NC=CO1 N12756 [0,0,0,1,0,0|2,0,1]=4 40 B6R1.2 BrC1=NSC=C1 27111 [0,0,0,1,0,0|3,0,0]=4 41 B6R1.2 CC1=CC=CN1 23756 [0,0,0,1,0,0|2,0,1]=4 42 B6R1.2 CC1=CNC=C1 59365 [0,0,0,1,0,0|3,0,0]=4 43 B6R1.2 CC1=COC=C1 W18310 [0,0,0,1,0,0|3,0,0]=4 44 B6R1.2 CC1=NOC=C1 35767 [0,0,0,1,0,0|3,0,0]=4 45 B6R1.2 FC1=CC=NN1 P13416 [0,0,0,1,0,0|3,0,0]=4 46 B6R1.2 IC1=COCC1 P19286 [0,0,0,1,0,0|3,0,0]=4 47 B6R1.2 IC1=NC=CO1 38371 [0,0,0,1,0,0|2,0,1]=4 48 B6R1.2 NC1=CC=NO1 AB9529 [0,0,0,1,0,0|2,0,0]=3 49 B6R1.2 NC1=CC=NS1 S11666 [0,0,0,1,0,0|2,1,0]=4 50 B6R1.2 NC1=CNC=C1 D82737 [0,0,0,1,0,0|3,0,0]=4 51 B6R1.2 NC1=CSC=C1 D77326 [0,0,0,1,0,0|3,0,0]=4 52 B6R1.2 NC1=NCCO1 53947 [0,0,0,1,0,0|2,0,1]=4 53 B6R1.2 O=C1C=CCN1 AC1277 [0,0,0,1,0,0|1,0,0]=2 54 B6R1.2 O=C1CNCN1 25530 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.2 OC1=NOC=C1 W15437 [0,0,0,1,0,0|2,0,1]=4 56 B6R1.2 SC1=CC=CS1 23061 [0,0,0,1,0,0|0,2,1]=4 57 B6R1.2 SC1=CSC=C1 79297 [0,0,0,1,0,0|2,1,0]=4 58 B6R1.4 C[C@@H]1OCC1=O P16003 [0,0,0,1,0,0|2,0,1]=4 59 B6R1.4 C[C@H]1CCC1=O W18267 [0,0,0,1,0,0|1,0,2]=4 60 B6R1.4 C[C@H]1CNC1=O P20594 [0,0,0,1,0,0|1,0,2]=4 61 B6R1.4 O=C1CC[C@@H]1Br P18435 [0,0,0,1,0,0|2,0,1]=4 62 B3R0.2 CC(=O)[O-] AC2626 [2,0,0,0,0,0|1,0,0]=3 63 B3R0.2 CC(=O)[O-] D70195 [2,0,0,0,0,0|1,0,0]=3 64 B3R0.2 CC(=O)[O-] I11566 [2,0,0,0,0,0|1,0,0]=3 65 B3R0.2 C[13C](=O)O 41422 [2,0,0,0,0,0|0,0,1]=3 66 B3R0.2 O=C([O-])[O-] AC2639 [2,0,0,0,0,0|1,0,1]=4 67 B3R0.2 O=C([O-])[O-] AC7869 [2,0,0,0,0,0|1,0,1]=4 68 B3R0.2 O=C([O-])[O-] F20746 [2,0,0,0,0,0|1,0,1]=4 69 B3R0.2 [13CH3]C(=O)O 41421 [2,0,0,0,0,0|0,0,1]=3 70 B3R0.2 [15NH2]C([15NH2])=O 41394 [2,0,0,0,0,0|2,0,0]=4 71 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.1 C=C(C)CON F31248 [1,1,0,0,0,0|2,0,0]=4 73 B5R0.1 C=CC[C@H](C)O 71459 [1,1,0,0,0,0|0,0,2]=4 74 B5R0.1 C=CC[C@H](C)O A12634 [1,1,0,0,0,0|0,0,2]=4 75 B5R0.1 CCOC(N)=S A11227 [1,1,0,0,0,0|1,1,0]=4 76 B5R0.1 CNCC(=O)[O-] F20742 [1,1,0,0,0,0|2,0,0]=4 77 B5R0.1 C\C(I)=C/CI AC8880 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.1 C\C(I)=C\CI AC3855 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.1 O=C(O)\C=C\Br AC1121 [1,1,0,0,0,0|0,0,0]=2 80 B5R0.1 O=C(O)\C=C\I W15430 [1,1,0,0,0,0|0,0,0]=2 81 B5R0.4 C=CS(=O)(=O)Cl H11052 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.4 C=CS(=O)(=O)O T71619 [1,1,0,0,0,0|1,0,0]=3 83 B5R0.4 C=CS(N)(=O)=O D75049 [1,1,0,0,0,0|1,0,1]=4 84 B5R0.4 COS(=O)(=O)Cl I11450 [1,1,0,0,0,0|2,0,0]=4 85 B5R0.4 CO[P@@](C)(=O)Cl D95174 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.5 CC(=O)C(N)=S 93979 [1,1,0,0,0,0|1,0,0]=3 87 B5R0.5 CC(=O)[C@H](C)N D76571 [1,1,0,0,0,0|0,0,2]=4 88 B5R0.5 C[C@H](N)C(N)=O 25148 [1,1,0,0,0,0|2,0,0]=4 89 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.2 C=CCCNC W16107 [1,1,0,0,0,0|1,0,1]=4 91 B7R0.2 CC(C)OC(=O)CN FD21588 [0,2,0,0,0,0|1,0,1]=4 92 B7R0.2 CC(C)OC(=O)NN A11099 [0,2,0,0,0,0|2,0,0]=4 93 B7R0.2 COC(=O)CC(=N)N AC2408 [0,2,0,0,0,0|0,0,1]=3 94 B7R0.2 COC(=O)C[C@H](C)N FD10418 [0,2,0,0,0,0|0,0,2]=4 95 B7R0.2 COC(=O)C[C@H](C)N S11691 [0,2,0,0,0,0|0,0,2]=4 96 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,2,0,0,0,0|1,0,0]=3 97 B7R0.3 C#CCCC(=O)OC AT21755 [0,2,0,0,0,0|0,0,2]=4 98 B7R0.3 C#CCNC(=O)C=C C77533 [0,2,0,0,0,0|1,0,0]=3 99 B7R0.3 C=CC(=O)NCCC AB9941 [0,2,0,0,0,0|1,0,0]=3 100 B7R0.3 C=CCCC(=O)OC AT23749 [0,2,0,0,0,0|0,0,0]=2 101 B7R0.3 CCC(=O)OCCO A11774 [0,2,0,0,0,0|0,0,2]=4 102 B7R0.3 CNCCC(=O)OC AB11809 [0,2,0,0,0,0|0,0,2]=4 103 B7R0.3 COC(=O)C#CCO AB7534 [0,2,0,0,0,0|0,0,2]=4 104 B7R0.3 COC(=O)CCCI F19766 [0,2,0,0,0,0|0,0,2]=4 105 B7R0.3 COC(=O)\C=C\CCl AT12623 [0,2,0,0,0,0|0,0,0]=2 106 B7R0.3 COC(=O)\C=C\CN AT20770 [0,2,0,0,0,0|0,0,0]=2 107 B7R0.5 CCOC(=O)C(=N)N W18562 [0,2,0,0,0,0|1,0,0]=3 108 B7R0.5 CCOC(=O)[C@H](C)O D75729 [0,2,0,0,0,0|0,0,2]=4 109 B7R0.7 C=C=CC(=O)OCC T71774 [0,2,0,0,0,0|0,0,0]=2 110 B7R0.7 CCOC(=O)C#CBr C15771 [0,2,0,0,0,0|0,0,2]=4 111 B7R0.7 COCC(=O)COC 36699 [0,2,0,0,0,0|0,0,2]=4 112 B7R0.10 C=C(CCl)C(=O)OC 36746 [0,2,0,0,0,0|0,0,0]=2 113 B7R0.10 C=CC(=O)N(C)OC AT20366 [0,2,0,0,0,0|0,0,0]=2 114 B7R0.10 CC[C@H](Br)C(=O)OC D86786 [0,2,0,0,0,0|0,0,2]=4 115 B7R0.10 CC[C@H](O)C(=O)OC 98375 [0,2,0,0,0,0|0,0,2]=4 116 B7R0.10 CN[C@@H](C)C(=O)OC D84514 [0,2,0,0,0,0|0,0,2]=4 117 B7R0.10 COC(=O)[C@@H](Br)CO AB21729 [0,2,0,0,0,0|0,0,2]=4 118 B7R0.10 COC(=O)[C@@H](C)CBr T71508 [0,2,0,0,0,0|0,0,2]=4 119 B7R0.10 COC(=O)[C@@H](Cl)CCl D77820 [0,2,0,0,0,0|0,0,2]=4 120 B7R0.10 COC(=O)[C@@H](N)CCl FD3044 [0,2,0,0,0,0|0,0,2]=4 121 B7R0.10 COC(=O)[C@@H](O)CN AC4978 [0,2,0,0,0,0|0,0,2]=4 122 B7R0.10 COC(=O)[C@@H](O)CN D97235 [0,2,0,0,0,0|0,0,2]=4 123 B7R0.10 COC(=O)[C@@H](O)CO FD9041 [0,2,0,0,0,0|0,0,2]=4 124 B7R0.13 C=CS(=O)(=O)N(C)C 35957 [0,2,0,0,0,0|2,0,0]=4 125 B5R1.1 C1=CCSC1 F20684 [1,0,0,1,0,0|0,1,1]=4 126 B5R1.1 C1=C[Se]C=C1 A12389 [1,0,0,1,0,0|0,1,1]=4 127 B7R1.1 BrCC1=CC=NO1 33595 [0,1,0,1,0,0|2,0,0]=4 128 B7R1.1 CNC1=NC=CO1 71780 [0,1,0,1,0,0|1,0,1]=4 129 B7R1.1 CNC1=NC=CS1 26158 [0,1,0,1,0,0|1,1,0]=4 130 B7R1.1 CNC1=NNC=C1 72540 [0,1,0,1,0,0|2,0,0]=4 131 B7R1.1 CNC1=NOC=C1 72015 [0,1,0,1,0,0|1,0,1]=4 132 B7R1.1 CNC1=NOC=C1 72539 [0,1,0,1,0,0|1,0,1]=4 133 B7R1.1 COC1=CCCC1 D93350 [0,1,0,1,0,0|1,0,1]=4 134 B7R1.1 COC1=CNN=C1 79311 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.1 COC1=NNC=C1 D79536 [0,1,0,1,0,0|1,0,0]=3 136 B7R1.1 CSC1=CN=CN1 W17049 [0,1,0,1,0,0|1,1,0]=4 137 B7R1.1 CSC1=NC=CN1 AC1458 [0,1,0,1,0,0|1,1,0]=4 138 B7R1.1 CSC1=NC=CO1 O10533 [0,1,0,1,0,0|0,1,1]=4 139 B7R1.1 ClCC1=CC=NO1 33348 [0,1,0,1,0,0|2,0,0]=4 140 B7R1.1 N#CC1=CC=NO1 F30844 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.1 NCC1=CC=NO1 33343 [0,1,0,1,0,0|2,0,0]=4 142 B7R1.1 NCC1=CC=NO1 33364 [0,1,0,1,0,0|2,0,0]=4 143 B7R1.1 O=CC1=CC=C[Se]1 T72165 [0,1,0,1,0,0|0,1,1]=4 144 B7R1.1 O=CC1=CC=NS1 62852 [0,1,0,1,0,0|1,1,0]=4 145 B7R1.1 O=CC1=CCC=C1 77835 [0,1,0,1,0,0|1,0,0]=3 146 B7R1.1 O=CC1=CCCC1 26227 [0,1,0,1,0,0|1,0,1]=4 147 B7R1.1 O=CC1=CCCO1 D79895 [0,1,0,1,0,0|0,0,1]=3 148 B7R1.1 O=CC1=CN=CO1 39069 [0,1,0,1,0,0|1,0,1]=4 149 B7R1.1 O=CC1=NOC=C1 P10400 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.1 OCC1=CC=NO1 33580 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.2 C=C1CCC(=O)O1 T71516 [0,1,0,1,0,0|1,0,0]=3 152 B7R1.2 CC1=CC(=O)CO1 Y10351 [0,1,0,1,0,0|1,0,0]=3 153 B7R1.2 CC1=CC=C(Br)O1 C71939 [0,1,0,1,0,0|1,0,0]=3 154 B7R1.2 CC1=CN=C(N)O1 80158 [0,1,0,1,0,0|2,0,0]=4 155 B7R1.2 CC1=CNC(=O)N1 O11257 [0,1,0,1,0,0|2,0,0]=4 156 B7R1.2 CC1=CNC(=O)S1 C90545 [0,1,0,1,0,0|1,1,0]=4 157 B7R1.2 CN1C=CC(N)=C1 O10425 [0,1,0,1,0,0|2,0,0]=4 158 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [0,1,0,1,0,0|0,0,0]=2 159 B7R1.2 C[C@H]1CNC(=O)O1 90054 [0,1,0,1,0,0|1,0,1]=4 160 B7R1.2 C[C@H]1COC(=O)N1 O10180 [0,1,0,1,0,0|0,0,2]=4 161 B7R1.2 C[C@H]1COC(=O)N1 W17357 [0,1,0,1,0,0|0,0,2]=4 162 B7R1.2 C[C@H]1COC(=O)O1 D77722 [0,1,0,1,0,0|0,0,2]=4 163 B7R1.2 NC1=CC(=O)CC1 90005 [0,1,0,1,0,0|1,0,0]=3 164 B7R1.2 NC1=CC(=O)NO1 D73552 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.2 NC1=NC(=O)CO1 C73385 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.2 N[C@@H]1COC(=O)C1 FD1175 [0,1,0,1,0,0|0,0,2]=4 167 B7R1.2 N[C@@H]1COC(=O)C1 W11179 [0,1,0,1,0,0|0,0,2]=4 168 B7R1.2 O=C1C=C(Br)CC1 W19329 [0,1,0,1,0,0|1,0,0]=3 169 B7R1.2 O=C1C=C(Br)CO1 W10959 [0,1,0,1,0,0|0,0,0]=2 170 B7R1.2 O=C1C=C(I)CC1 A12694 [0,1,0,1,0,0|1,0,0]=3 171 B7R1.2 O=C1C=C(O)CO1 F21287 [0,1,0,1,0,0|0,0,0]=2 172 B7R1.2 O=C1C=C[C@@H](O)O1 F11119 [0,1,0,1,0,0|0,0,0]=2 173 B7R1.2 O=C1C=C[C@H](Br)O1 D96050 [0,1,0,1,0,0|0,0,0]=2 174 B7R1.2 O=C1CNC(=O)C1 76756 [0,1,0,1,0,0|1,0,1]=4 175 B7R1.2 O=C1COC(=O)N1 F20602 [0,1,0,1,0,0|1,0,0]=3 176 B7R1.2 O=C1C[C@H](O)CO1 12464 [0,1,0,1,0,0|0,0,2]=4 177 B7R1.3 O=C1C=CCCN1 88830 [0,1,0,1,0,0|1,0,0]=3 178 B7R1.3 O=C1C=CCOC1 O10790 [0,1,0,1,0,0|0,0,0]=2 179 B7R1.3 O=C1C=CNN=C1 D87946 [0,1,0,1,0,0|2,0,0]=4 180 B7R1.3 O=C1CNCCO1 RB3226 [0,1,0,1,0,0|0,0,2]=4 181 B7R1.4 CC1=C(Br)C=NO1 F19689 [0,1,0,1,0,0|2,0,0]=4 182 B7R1.4 CC1=C(C)NC=C1 F20873 [0,1,0,1,0,0|2,0,0]=4 183 B7R1.4 CC1=C(N)C=NO1 D82481 [0,1,0,1,0,0|2,0,0]=4 184 B7R1.4 CC1=C(N)ON=C1 C74807 [0,1,0,1,0,0|2,0,0]=4 185 B7R1.4 CC1=CCOC1=O T72100 [0,1,0,1,0,0|0,0,0]=2 186 B7R1.4 CC1=CSC=C1N P10841 [0,1,0,1,0,0|2,0,0]=4 187 B7R1.4 CN1C=CN=C1I 23828 [0,1,0,1,0,0|2,0,0]=4 188 B7R1.4 CN1C=CNC1=O F12570 [0,1,0,1,0,0|1,0,0]=3 189 B7R1.4 CN1C=NC=C1N 27441 [0,1,0,1,0,0|2,0,0]=4 190 B7R1.4 CN1C=NC=C1N FD10512 [0,1,0,1,0,0|2,0,0]=4 191 B7R1.4 NN1CCOC1=O S10190 [0,1,0,1,0,0|1,0,1]=4 192 B7R1.4 N[C@H]1CONC1=O FD3007 [0,1,0,1,0,0|1,0,1]=4 193 B7R1.4 O=C1OCC[C@@H]1O F14291 [0,1,0,1,0,0|0,0,2]=4 194 B7R1.8 CO[C@H]1CCC1=O P17941 [0,1,0,1,0,0|0,0,2]=4