0 B7R0.6 CC(C)=CCC(=O)O 24307 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.6 O=C(O)CCC(=O)O D85169 [0,0,0,0,0,0|0,0,2]=2 2 B6R0.4 CC(=O)CCC=O P17049 [1,0,0,0,0,0|1,0,2]=4 3 B6R0.4 COC=CC(=O)O D97266 [1,0,0,0,0,0|2,0,0]=3 4 B6R0.4 O=C(O)\C=C\CCl 11303 [1,0,0,0,0,0|1,0,1]=3 5 B6R0.4 O=C\C=C\B(O)O A50009 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.9 CCC(C)=CCC(=O)O C75612 [0,1,0,0,0,0|2,0,1]=4 7 B8R0.9 O=C(O)CCC(=O)CBr P19462 [0,1,0,0,0,0|1,0,2]=4 8 B8R0.9 O=C(O)CCC(=O)NO D83843 [0,1,0,0,0,0|0,0,2]=3 9 B8R0.23 CC(=O)O[C@@H](C)C(=O)O T70471 [0,1,0,0,0,0|2,0,1]=4 10 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21181 [0,1,0,0,0,0|1,0,2]=4 11 B8R1.3 NC1=CC=C(O)C=C1 C75965 [0,0,0,1,0,0|3,0,0]=4 12 B8R1.3 NC1=NC=C(O)C=C1 BL008086 [0,0,0,1,0,0|3,0,0]=4 13 B8R1.3 NC1=NNC(=O)C=C1 A11691 [0,0,0,1,0,0|3,0,0]=4 14 B8R1.3 O=C1C=C[C@@H](O)OC1 SC1227 [0,0,0,1,0,0|1,0,2]=4 15 B8R1.3 O=C1CCC(=O)OC1 P20160 [0,0,0,1,0,0|1,0,2]=4 16 B8R1.23 O=C1C[C@@H](C(=O)O)N1 P10146 [0,0,0,1,0,0|1,0,2]=4 17 B8R1.23 O=C1C[C@@H](C(=O)O)N1 P11831 [0,0,0,1,0,0|1,0,2]=4 18 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,0,0,0,1,0|1,0,2]=4 19 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,0,0,0,1,0|2,0,1]=4 20 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,0,0,0,1,0|2,0,1]=4 21 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,0,0,0,1,0|2,0,1]=4 22 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,0,0,0,1,0|2,0,1]=4 23 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,0,0,0,1,0|1,0,2]=4 24 B6R0.2 NC(=O)CC(=O)O F20599 [0,0,0,0,1,0|1,0,1]=3 25 B8R0.28 CC(=O)OCCC(=O)O C77559 [0,0,0,0,0,1|1,0,2]=4 26 B8R0.28 CC(C)=CCCC(=O)O F16793 [0,0,0,0,0,1|2,0,1]=4 27 B5R0.1 O=C(O)\C=C\Br AC1121 [2,0,0,0,0,0|1,0,0]=3 28 B5R0.1 O=C(O)\C=C\I W15430 [2,0,0,0,0,0|1,0,0]=3 29 B7R0.3 COC(=O)\C=C\CCl AT12623 [1,1,0,0,0,0|1,0,1]=4 30 B7R0.3 COC(=O)\C=C\CN AT20770 [1,1,0,0,0,0|1,0,1]=4 31 B7R0.4 C\C=C/C=C/C(=O)O D86563 [1,1,0,0,0,0|1,0,0]=3 32 B7R0.5 C[C@H](NC=O)C(=O)O FD21046 [1,1,0,0,0,0|1,0,1]=4 33 B7R0.16 O=C(O)C(F)C(=O)O A51197 [0,1,0,0,1,0|0,0,1]=3 34 B7R0.16 O=C(O)C(O)C(=O)O H10518 [0,1,0,0,1,0|0,0,1]=3 35 B9R0.7 C[C@H](NCC(=O)O)C(=O)O S10702 [0,1,0,0,0,1|0,0,2]=4 36 B9R0.53 NC(CC(=O)O)CC(=O)O F12203 [0,1,0,0,0,1|0,0,2]=4 37 B9R0.53 NC(CC(=O)O)CC(=O)O FD10075 [0,1,0,0,0,1|0,0,2]=4 38 B9R0.53 O=C(O)CC(O)CC(=O)O AC1790 [0,1,0,0,0,1|0,0,2]=4 39 B9R0.53 O=C(O)CS(=O)CC(=O)O 20681 [0,1,0,0,0,1|0,0,2]=4 40 B9R0.42 COC(=O)CC(=O)C(=O)O 78060 [0,2,0,0,0,0|0,0,1]=3 41 B9R0.42 COC(=O)C[C@H](C)C(=O)O C76592 [0,2,0,0,0,0|0,0,2]=4 42 B9R0.48 CCOC(=O)NCC(=O)O D76651 [0,2,0,0,0,0|1,0,1]=4 43 B9R0.48 CCOC(=O)\C=C\B(O)O A51290 [0,2,0,0,0,0|1,0,1]=4 44 B9R0.48 CCOC(=O)\C=C\C(C)=O 71109 [0,2,0,0,0,0|1,0,0]=3 45 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O C75133 [0,2,0,0,0,0|0,0,2]=4 46 B7R1.2 CC1=CC=C(Br)O1 C71939 [1,0,0,1,0,0|2,0,0]=4 47 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [1,0,0,1,0,0|1,0,1]=4 48 B7R1.2 O=C1C=C[C@@H](O)O1 F11119 [1,0,0,1,0,0|0,0,1]=3 49 B7R1.2 O=C1C=C[C@H](Br)O1 D96050 [1,0,0,1,0,0|1,0,1]=4 50 B7R1.2 OC1=CC=C(Br)S1 C72253 [1,0,0,1,0,0|1,1,0]=4 51 B7R1.3 O=C1C=CCOC1 O10790 [1,0,0,1,0,0|1,0,1]=4 52 B7R1.18 O=C(O)C1=CCC1 P16818 [1,0,0,1,0,0|1,0,1]=4 53 B9R1.35 CC(=O)N1C=CC(=O)N1 C76740 [0,0,0,1,0,1|2,0,0]=4 54 B9R1.35 CC1=CC(C(=O)O)=CS1 BL001054 [0,0,0,1,0,1|2,0,0]=4 55 B9R1.35 CC1=CN=C(C(=O)[O-])O1 P15538 [0,0,0,1,0,1|1,0,1]=4 56 B9R1.35 CC1=CNC(C(=O)O)=N1 C16255 [0,0,0,1,0,1|2,0,0]=4 57 B9R1.35 CC1=CNC(C(=O)O)=N1 Y11423 [0,0,0,1,0,1|2,0,0]=4 58 B9R1.35 CC1=NC=C(C(=O)O)O1 F13461 [0,0,0,1,0,1|1,0,0]=3 59 B9R1.35 NC1=CNC(C(=O)O)=C1 F14489 [0,0,0,1,0,1|2,0,0]=4 60 B9R1.35 NC1=CNC(C(=O)O)=N1 D94530 [0,0,0,1,0,1|2,0,0]=4 61 B9R1.35 NC1=NC(C(=O)O)=CN1 F14481 [0,0,0,1,0,1|2,0,0]=4 62 B9R1.35 NC1=NC(C(=O)O)=CO1 38367 [0,0,0,1,0,1|2,0,0]=4 63 B9R1.35 O=C(O)C1=CC(Br)=CO1 25418 [0,0,0,1,0,1|2,0,0]=4 64 B9R1.35 O=C(O)C1=CC(Cl)=CS1 24303 [0,0,0,1,0,1|2,0,0]=4 65 B9R1.35 O=C(O)C1=CC(F)=CS1 C10503 [0,0,0,1,0,1|2,0,0]=4 66 B9R1.35 O=C(O)C1=CC(I)=CN1 86089 [0,0,0,1,0,1|2,0,0]=4 67 B9R1.35 O=C(O)C1=CC=C(F)S1 83084 [0,0,0,1,0,1|1,1,0]=4 68 B9R1.35 O=C(O)C1=CC=C(I)S1 C75812 [0,0,0,1,0,1|1,1,0]=4 69 B9R1.35 O=C(O)C1=CNC(Cl)=C1 72647 [0,0,0,1,0,1|2,0,0]=4 70 B9R1.35 O=C(O)C1=COC(Cl)=N1 Y10043 [0,0,0,1,0,1|2,0,0]=4 71 B9R1.35 O=C(O)C1=COC(I)=N1 D95450 [0,0,0,1,0,1|2,0,0]=4 72 B9R1.35 O=C(O)C1=CSC(Cl)=C1 24618 [0,0,0,1,0,1|2,0,0]=4 73 B9R1.35 O=C(O)C1=NC=C(Br)S1 FD9045 [0,0,0,1,0,1|1,1,0]=4 74 B9R1.35 O=C(O)C1=NC=C(Cl)S1 P10902 [0,0,0,1,0,1|1,1,0]=4 75 B9R1.35 O=C(O)C1=NNC(O)=C1 C77021 [0,0,0,1,0,1|2,0,0]=4 76 B9R1.161 O=C(O)C1OC1C(=O)O D94020 [0,0,0,1,0,1|0,0,2]=4 77 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O I10810 [0,0,0,1,0,1|0,0,2]=4 78 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P15610 [0,0,0,1,0,1|0,0,2]=4 79 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O P15780 [0,0,0,1,0,1|0,0,2]=4 80 B9R1.1 O=CC1=NN=C(O)C=C1 C77199 [0,1,0,1,0,0|2,0,0]=4 81 B9R1.69 CC1=CC(=O)N=NC1=O F53166 [0,1,0,1,0,0|2,0,0]=4 82 B9R1.69 NC1=C(O)C=CC(O)=C1 D82359 [0,1,0,1,0,0|2,0,0]=4 83 B9R1.69 O=C1C=C(Cl)C(=O)NN1 O11196 [0,1,0,1,0,0|2,0,0]=4 84 B9R1.69 O=C1C=CC(=O)C(Br)=C1 T70875 [0,1,0,1,0,0|2,0,0]=4 85 B9R1.69 O=C1NC=C(O)C(=O)N1 A12566 [0,1,0,1,0,0|2,0,0]=4 86 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [0,0,0,0,2,0|0,0,2]=4 87 B9R0.55 O=C(O)\C=C\CCC(=O)O S11920 [0,0,0,0,0,2|0,0,0]=2