0 B7R0.6 C=C(Br)CCC(=O)O C11119 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.6 C=C(Br)CNC(C)=O AC9658 [0,0,0,0,0,0|4,0,0]=4 2 B7R0.6 CC(=S)NCC(=O)O D92690 [0,0,0,0,0,0|2,1,0]=3 3 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.4 C=C(C)CCCO 71061 [1,0,0,0,0,0|2,0,1]=4 5 B6R0.4 C=C\C=C/C(=O)O C74528 [1,0,0,0,0,0|1,0,2]=4 6 B6R0.4 C=C\C=C\C(=O)O 35918 [1,0,0,0,0,0|1,0,2]=4 7 B6R0.4 CC#CCC(=O)O AT21835 [1,0,0,0,0,0|1,0,2]=4 8 B6R0.4 CCNCC(=O)O T72729 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.4 CNCCC(N)=O C78256 [1,0,0,0,0,0|3,0,0]=4 10 B6R0.4 NC(=O)CCCO AT20755 [1,0,0,0,0,0|1,0,1]=3 11 B6R0.4 NCCCC(=O)O T70552 [1,0,0,0,0,0|1,0,1]=3 12 B6R0.4 NCCCC(N)=O AC5898 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.4 NOCCC(=O)O AT14539 [1,0,0,0,0,0|2,0,0]=3 14 B6R0.4 O=[N+]([O-])CCCO A12344 [1,0,0,0,0,0|1,0,2]=4 15 B8R0.9 CNC(=O)NCC(=O)O AT23077 [0,1,0,0,0,0|2,0,0]=3 16 B8R0.9 NCC(=O)NCC(N)=O AC8959 [0,1,0,0,0,0|3,0,0]=4 17 B8R0.9 NNC(=O)NCC(=O)O E70069 [0,1,0,0,0,0|2,0,0]=3 18 B8R0.9 [15NH2]CC(=O)CCC(=O)O D98679 [0,1,0,0,0,0|1,0,0]=2 19 B8R0.23 CC(=O)N[C@@H](C)C(N)=O FD21101 [0,1,0,0,0,0|3,0,0]=4 20 B8R0.23 CN(C)C[C@H](N)C(=O)O 51291 [0,1,0,0,0,0|3,0,0]=4 21 B8R0.23 CN(C)C[C@H](N)C(=O)O D75181 [0,1,0,0,0,0|3,0,0]=4 22 B8R0.23 C[C@H](NC(=N)N)C(=O)O C15104 [0,1,0,0,0,0|3,0,0]=4 23 B8R0.23 C[C@H](NC(N)=O)C(=O)O AT23076 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O AC8171 [0,1,0,0,0,0|1,0,1]=3 25 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21180 [0,1,0,0,0,0|1,0,0]=2 26 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] C15723 [0,1,0,0,0,0|0,0,1]=2 27 B8R0.23 N[C@@H](CC(F)F)C(=O)O F53560 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 12185 [0,1,0,0,0,0|0,0,0]=1 29 B8R0.23 O=C(O)C[C@H](F)C(=O)O AC5755 [0,1,0,0,0,0|0,0,0]=1 30 B8R0.23 [15NH2]C(=O)C[C@H]([15NH2])C(=O)O 41391 [0,1,0,0,0,0|1,0,0]=2 31 B8R0.23 [15NH2][C@@H](CC(=O)O)C(=O)O 41415 [0,1,0,0,0,0|0,0,0]=1 32 B8R0.29 CP(C)(=O)CCC(=O)O AT13420 [0,1,0,0,0,0|2,0,0]=3 33 B8R1.3 C=C1CCC(=O)CC1 57377 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.3 O=C1CCC(=O)NN1 D87745 [0,0,0,1,0,0|2,0,0]=3 35 B8R1.3 O=C1COC(=O)CN1 P10244 [0,0,0,1,0,0|2,0,0]=3 36 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 37681 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.23 NC1CC(C(=O)O)C1 87717 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.51 O=C1CCS(=O)(=O)N1 AT12404 [0,0,0,1,0,0|2,0,1]=4 39 B8R1.77 O=C(O)C1CC1(F)Br F50745 [0,0,0,1,0,0|2,0,1]=4 40 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,0,0,0,1,0|2,0,1]=4 41 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,0,0,0,1,0|2,0,1]=4 42 B8R0.28 CC(=O)CCCC(C)=O AC9369 [0,0,0,0,0,1|2,0,0]=3 43 B8R0.28 CN(C)CCCC(=O)O A11102 [0,0,0,0,0,1|3,0,0]=4 44 B8R0.28 NC(=O)NCCC(=O)O A12540 [0,0,0,0,0,1|1,0,0]=2 45 B5R0.1 CC(=O)CCBr D82681 [2,0,0,0,0,0|2,0,0]=4 46 B5R0.1 C[S@](=O)CCO E72546 [2,0,0,0,0,0|2,0,0]=4 47 B5R0.1 N=C(N)CCO AT21673 [2,0,0,0,0,0|2,0,0]=4 48 B5R0.1 NCCC(=O)O T70551 [2,0,0,0,0,0|1,0,0]=3 49 B5R0.1 NCCC(N)=O AC6190 [2,0,0,0,0,0|2,0,0]=4 50 B5R0.1 NCC[P@H](=O)O S12399 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [1,1,0,0,0,0|0,0,1]=3 52 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [1,1,0,0,0,0|0,0,1]=3 53 B7R0.3 COC(=O)CCCN 32601 [1,1,0,0,0,0|1,0,1]=4 54 B7R0.3 COC(=O)\C=C\C=O D90666 [1,1,0,0,0,0|0,0,2]=4 55 B7R0.4 C#CCNCC(=O)O AT20711 [1,1,0,0,0,0|1,0,1]=4 56 B7R0.4 C#CCOCC(=O)O AT18966 [1,1,0,0,0,0|1,0,1]=4 57 B7R0.4 C#CCSCC(=O)O AT18970 [1,1,0,0,0,0|1,0,1]=4 58 B7R0.4 C=CCOCC(=O)O D77063 [1,1,0,0,0,0|1,0,0]=3 59 B7R0.4 CC\C=C/CC(=O)O F18341 [1,1,0,0,0,0|1,0,1]=4 60 B7R0.4 NCCSCC(=O)O AT25571 [1,1,0,0,0,0|1,0,1]=4 61 B7R0.5 CNC[C@H](N)C(=O)O 88602 [1,1,0,0,0,0|2,0,0]=4 62 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [1,1,0,0,0,0|2,0,0]=4 63 B7R0.5 NCC[C@H](F)C(=O)O F19724 [1,1,0,0,0,0|1,0,1]=4 64 B7R0.5 NCC[C@H](N)C(=O)O F10323 [1,1,0,0,0,0|1,0,1]=4 65 B7R0.9 NS(=O)(=O)CC(=O)O AT20621 [0,1,0,0,1,0|1,0,1]=4 66 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,1,0,0,1,0|2,0,0]=4 67 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50387 [0,1,0,0,0,1|2,0,0]=4 68 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50388 [0,1,0,0,0,1|2,0,0]=4 69 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50389 [0,1,0,0,0,1|2,0,0]=4 70 B9R0.7 N=C(N)NC[C@H](N)C(=O)O AC4354 [0,1,0,0,0,1|2,0,0]=4 71 B9R0.7 O=C(O)CC[C@H](O)C(=O)O FD21404 [0,1,0,0,0,1|0,0,0]=2 72 B9R0.7 [15NH2]C(=O)CC[C@H]([15NH2])C(=O)O 41401 [0,1,0,0,0,1|1,0,0]=3 73 B9R0.56 CS(=O)(=O)CCCC(=O)O AT13642 [0,1,0,0,0,1|1,0,1]=4 74 B9R0.56 O=C(O)CCCP(=O)(O)O T72478 [0,1,0,0,0,1|1,0,0]=3 75 B9R0.21 COC(=O)CCS(N)(=O)=O D75465 [0,2,0,0,0,0|1,0,1]=4 76 B9R0.23 C=C(CC(=O)O)C(=O)OC 20464 [0,2,0,0,0,0|0,0,1]=3 77 B9R0.23 COC(=O)[C@@H](N)CC(N)=O F53379 [0,2,0,0,0,0|1,0,0]=3 78 B9R0.24 COC(=O)CC[S@](=O)OC CS2994 [0,2,0,0,0,0|1,0,0]=3 79 B9R0.24 COC(=O)CNC(=O)OC AC6655 [0,2,0,0,0,0|1,0,0]=3 80 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23080 [0,2,0,0,0,0|2,0,0]=4 81 B9R0.42 COC(=O)C[C@H](C)C(=O)O FD10315 [0,2,0,0,0,0|0,0,0]=2 82 B9R0.42 COC(=O)C[C@H](O)C(=O)O AT10894 [0,2,0,0,0,0|0,0,0]=2 83 B9R0.42 COC(=O)N[C@@H](C)C(=O)O 93826 [0,2,0,0,0,0|1,0,0]=3 84 B9R0.64 CNS(=O)(=O)CCC(=O)O AT20613 [0,2,0,0,0,0|1,0,1]=4 85 B9R0.11 C=C(C)CC(C)(C)C(=O)O E72364 [0,2,0,0,0,0|2,0,0]=4 86 B9R0.11 C[C@](O)(CC(=O)O)C(=O)O AT23394 [0,2,0,0,0,0|0,0,0]=2 87 B9R0.11 O=C(O)CC(F)(F)C(=O)O AT12559 [0,2,0,0,0,0|0,0,0]=2 88 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O W10597 [0,2,0,0,0,0|2,0,0]=4 89 B9R0.39 NC(=O)N[C@@H](CO)C(=O)O AT23081 [0,2,0,0,0,0|2,0,0]=4 90 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 56271 [0,2,0,0,0,0|0,0,0]=2 91 B9R0.79 [2H]\C(C(=O)O)=C(/[2H])C(=O)O D99683 [0,2,0,0,0,0|0,0,2]=4 92 B9R0.79 [2H]\C(C(=O)O)=C(\[2H])C(=O)O D97878 [0,2,0,0,0,0|0,0,2]=4 93 B9R0.77 O=P(O)(O)CCP(=O)(O)O T72710 [0,2,0,0,0,0|2,0,0]=4 94 B7R1.2 O=C1C=C(O)CN1 F14818 [1,0,0,1,0,0|2,0,0]=4 95 B7R1.2 O=C1CCC(=S)N1 N13285 [1,0,0,1,0,0|1,1,0]=4 96 B7R1.2 O=C1CNC(=O)S1 C15052 [1,0,0,1,0,0|1,1,0]=4 97 B7R1.10 C=C1CC(C=O)C1 55091 [1,0,0,1,0,0|2,0,0]=4 98 B7R1.10 C=C[C@@H]1CC(=O)N1 AT19037 [1,0,0,1,0,0|2,0,0]=4 99 B9R1.35 CC(=O)N1CCC(=O)C1 C74751 [0,0,0,1,0,1|2,0,0]=4 100 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53665 [0,0,0,1,0,1|2,0,0]=4 101 B9R1.35 NC1=N[C@H](C(=O)O)CS1 D77103 [0,0,0,1,0,1|2,0,0]=4 102 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P15832 [0,0,0,1,0,1|1,0,0]=3 103 B9R1.35 O=C1NC[C@@H](C(=O)O)O1 W19722 [0,0,0,1,0,1|0,0,0]=2 104 B9R1.35 O=C1N[C@H](C(=O)O)CO1 93866 [0,0,0,1,0,1|1,0,0]=3 105 B9R1.49 O=C1CCNC(=O)CC1 C91705 [0,0,0,1,0,1|2,0,0]=4 106 B9R1.53 O=C(O)C[C@H]1CC(=O)N1 AT19045 [0,0,0,1,0,1|1,0,0]=3 107 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P18271 [0,0,0,1,0,1|0,0,0]=2 108 B9R1.152 O=C1CC(F)(C(=O)O)C1 F53583 [0,1,0,1,0,0|1,0,0]=3 109 B9R1.164 CC1(O)CC(C(=O)O)C1 27418 [0,1,0,1,0,0|1,0,1]=4 110 B9R0.55 O=C(O)CCCC[13C](=O)O D98793 [0,0,0,0,0,2|0,0,0]=2