0 B7R0.6 C=C(Br)CCC(=O)O C11119 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 CC(=S)NCC(=O)O D92690 [0,0,0,0,0,0|2,1,1]=4 2 B6R0.4 C=C\C=C/C(=O)O C74528 [1,0,0,0,0,0|1,0,0]=2 3 B6R0.4 C=C\C=C\C(=O)O 35918 [1,0,0,0,0,0|1,0,0]=2 4 B8R0.9 CNC(=O)NCC(=O)O AT23077 [0,1,0,0,0,0|2,0,1]=4 5 B8R0.9 COC(=O)\C=C\C(C)C AC9583 [0,1,0,0,0,0|2,0,1]=4 6 B8R0.9 NNC(=O)NCC(=O)O E70069 [0,1,0,0,0,0|2,0,1]=4 7 B8R0.9 [15NH2]CC(=O)CCC(=O)O D98679 [0,1,0,0,0,0|1,0,2]=4 8 B8R0.23 C[C@H](NC(N)=O)C(=O)O AT23076 [0,1,0,0,0,0|2,0,1]=4 9 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21180 [0,1,0,0,0,0|1,0,2]=4 10 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] C15723 [0,1,0,0,0,0|0,0,3]=4 11 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 12185 [0,1,0,0,0,0|0,0,2]=3 12 B8R0.23 O=C(O)C[C@H](F)C(=O)O AC5755 [0,1,0,0,0,0|0,0,2]=3 13 B8R0.23 [15NH2]C(=O)C[C@H]([15NH2])C(=O)O 41391 [0,1,0,0,0,0|1,0,2]=4 14 B8R0.23 [15NH2][C@@H](CC(=O)O)C(=O)O 41415 [0,1,0,0,0,0|0,0,2]=3 15 B8R1.3 NC1=NNC(=O)C=C1 AT17777 [0,0,0,1,0,0|3,0,0]=4 16 B8R1.3 O=C1C=CC(=O)N=N1 83325 [0,0,0,1,0,0|2,0,0]=3 17 B8R1.3 O=C1C=CC(F)=NN1 AT24740 [0,0,0,1,0,0|3,0,0]=4 18 B8R1.3 O=C1COC(=O)CN1 P10244 [0,0,0,1,0,0|2,0,1]=4 19 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,0,0,0,1,0|2,0,0]=3 20 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [0,0,0,0,0,1|2,0,1]=4 21 B8R0.28 NC(=O)NCCC(=O)O A12540 [0,0,0,0,0,1|1,0,2]=4 22 B7R0.2 CC\C(C)=C/C(=O)O 64163 [1,1,0,0,0,0|1,0,1]=4 23 B7R0.3 COC(=O)\C=C\C=O D90666 [1,1,0,0,0,0|0,0,0]=2 24 B7R0.3 COC(=O)\C=C\CO AT12483 [1,1,0,0,0,0|0,0,1]=3 25 B7R0.4 CC\C=C/CC(=O)O F18341 [1,1,0,0,0,0|1,0,1]=4 26 B7R0.4 COC\C=C\C(=O)O P17072 [1,1,0,0,0,0|0,0,1]=3 27 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,1,0,0,1,0|2,0,0]=4 28 B9R0.7 O=C(O)CC[C@H](O)C(=O)O FD21404 [0,1,0,0,0,1|0,0,2]=4 29 B9R0.23 C=C(CC(=O)O)C(=O)OC 20464 [0,2,0,0,0,0|0,0,1]=3 30 B9R0.24 COC(=O)CNC(=O)OC AC6655 [0,2,0,0,0,0|1,0,1]=4 31 B9R0.42 COC(=O)C[C@H](C)C(=O)O FD10315 [0,2,0,0,0,0|0,0,2]=4 32 B9R0.42 COC(=O)C[C@H](O)C(=O)O AT10894 [0,2,0,0,0,0|0,0,2]=4 33 B9R0.42 COC(=O)N[C@@H](C)C(=O)O 93826 [0,2,0,0,0,0|1,0,1]=4 34 B9R0.11 C[C@](O)(CC(=O)O)C(=O)O AT23394 [0,2,0,0,0,0|0,0,2]=4 35 B9R0.11 O=C(O)CC(F)(F)C(=O)O AT12559 [0,2,0,0,0,0|0,0,2]=4 36 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 56271 [0,2,0,0,0,0|0,0,2]=4 37 B9R0.79 [2H]\C(C(=O)O)=C(/[2H])C(=O)O D99683 [0,2,0,0,0,0|0,0,0]=2 38 B9R0.79 [2H]\C(C(=O)O)=C(\[2H])C(=O)O D97878 [0,2,0,0,0,0|0,0,0]=2 39 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [1,0,0,1,0,0|1,0,1]=4 40 B7R1.2 O=C1NC(O)=CS1 D73417 [1,0,0,1,0,0|2,0,0]=4 41 B9R1.35 CC(=O)C1=CC=C(Br)O1 O10305 [0,0,0,1,0,1|2,0,0]=4 42 B9R1.35 NC1=CN=C(C(=O)O)S1 38504 [0,0,0,1,0,1|1,1,0]=4 43 B9R1.35 NC1=CN=C(C(=O)O)S1 70896 [0,0,0,1,0,1|1,1,0]=4 44 B9R1.35 NC1=CSC(C(=O)O)=C1 AC7156 [0,0,0,1,0,1|2,0,0]=4 45 B9R1.35 NC1=NN=C(C(=O)O)O1 D74010 [0,0,0,1,0,1|2,0,0]=4 46 B9R1.35 O=C(Cl)C1=CC=C(Cl)O1 AT17320 [0,0,0,1,0,1|2,0,0]=4 47 B9R1.35 O=C(O)C1=CC(O)=CS1 AT16393 [0,0,0,1,0,1|1,0,0]=3 48 B9R1.35 O=C(O)C1=CC=C(Br)N1 O11354 [0,0,0,1,0,1|2,0,0]=4 49 B9R1.35 O=C(O)C1=CC=C(Cl)N1 AT16176 [0,0,0,1,0,1|2,0,0]=4 50 B9R1.35 O=C(O)C1=CN=C(Cl)N1 AT15386 [0,0,0,1,0,1|2,0,0]=4 51 B9R1.35 O=C(O)C1=CN=C(I)O1 C91097 [0,0,0,1,0,1|1,0,0]=3 52 B9R1.35 O=C(O)C1=CSC(S)=N1 AT14870 [0,0,0,1,0,1|1,1,0]=4 53 B9R1.35 O=C(O)C1=NC(Cl)=CS1 AT14689 [0,0,0,1,0,1|2,0,0]=4 54 B9R1.35 O=C1NC[C@@H](C(=O)O)O1 W19722 [0,0,0,1,0,1|0,0,2]=4 55 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P18271 [0,0,0,1,0,1|0,0,2]=4 56 B9R1.1 COC1=NNC(=O)C=C1 AT17771 [0,1,0,1,0,0|2,0,0]=4 57 B9R1.69 CC1=CC(Br)=COC1=O E71746 [0,1,0,1,0,0|2,0,0]=4 58 B9R1.69 O=C1OC=C(Br)C=C1Br 51893 [0,1,0,1,0,0|2,0,0]=4 59 B9R1.69 OC1=CC(S)=C(O)C=C1 79473 [0,1,0,1,0,0|1,1,0]=4 60 B9R0.55 O=C(O)CCCC[13C](=O)O D98793 [0,0,0,0,0,2|0,0,2]=4