0 B7R0.6 C=C(Br)CCC(=O)O C11119 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.6 C=C(Br)CNC(C)=O AC9658 [0,0,0,0,0,0|4,0,0]=4 2 B7R0.6 CC(=O)NN=C(C)C C12737 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.6 CC(=S)NCC(=O)O D92690 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.6 CC(C)OC[C@H](C)O T72421 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 72146 [0,0,0,0,0,0|1,0,3]=4 6 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 29758 [0,0,0,0,0,0|2,0,2]=4 7 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [0,0,0,0,0,0|1,0,2]=3 8 B6R0.4 C=C(C)CCCO 71061 [1,0,0,0,0,0|0,0,3]=4 9 B6R0.4 C=C\C=C/C(=O)O C74528 [1,0,0,0,0,0|0,0,2]=3 10 B6R0.4 C=C\C=C\C(=O)O 35918 [1,0,0,0,0,0|0,0,2]=3 11 B6R0.4 CC#CCC(=O)O AT21835 [1,0,0,0,0,0|0,0,2]=3 12 B6R0.4 CCNCC(=O)O T72729 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.4 CNCCC(N)=O C78256 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 NCCCC(=O)O T70552 [1,0,0,0,0,0|1,0,2]=4 15 B6R0.4 NOCCC(=O)O AT14539 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.9 CNC(=O)NCC(=O)O AT23077 [0,1,0,0,0,0|2,0,0]=3 17 B8R0.9 COC(=O)\C=C\C(C)C AC9583 [0,1,0,0,0,0|0,0,2]=3 18 B8R0.9 NCC(=O)NCC(N)=O AC8959 [0,1,0,0,0,0|3,0,0]=4 19 B8R0.9 NNC(=O)NCC(=O)O E70069 [0,1,0,0,0,0|3,0,0]=4 20 B8R0.9 [15NH2]CC(=O)CCC(=O)O D98679 [0,1,0,0,0,0|1,0,1]=3 21 B8R0.23 CC(=O)N[C@@H](C)C(N)=O FD21101 [0,1,0,0,0,0|3,0,0]=4 22 B8R0.23 CC(C)O[C@@H](C)C(=O)O AT22894 [0,1,0,0,0,0|1,0,1]=3 23 B8R0.23 CN(C)C[C@H](N)C(=O)O 51291 [0,1,0,0,0,0|1,0,1]=3 24 B8R0.23 CN(C)C[C@H](N)C(=O)O D75181 [0,1,0,0,0,0|1,0,1]=3 25 B8R0.23 C[C@H](NC(=N)N)C(=O)O C15104 [0,1,0,0,0,0|3,0,0]=4 26 B8R0.23 C[C@H](NC(N)=O)C(=O)O AT23076 [0,1,0,0,0,0|3,0,0]=4 27 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O AC8171 [0,1,0,0,0,0|1,0,2]=4 28 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21180 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] C15723 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 12185 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.23 O=C(O)C[C@H](F)C(=O)O AC5755 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.23 [15NH2]C(=O)C[C@H]([15NH2])C(=O)O 41391 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.23 [15NH2][C@@H](CC(=O)O)C(=O)O 41415 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.29 CC(=O)CSC(C)(C)C F17486 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.29 CC(C)(C)SCC(=O)O AT13960 [0,1,0,0,0,0|1,0,1]=3 36 B8R0.29 CP(C)(=O)CCC(=O)O AT13420 [0,1,0,0,0,0|1,0,1]=3 37 B8R1.3 C=C1CCC(=O)CC1 57377 [0,0,0,1,0,0|1,0,2]=4 38 B8R1.3 CC1=CN=C(O)N=C1 W10551 [0,0,0,1,0,0|2,0,1]=4 39 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.3 O=C1COC(=O)CN1 P10244 [0,0,0,1,0,0|2,0,0]=3 42 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 37681 [0,0,0,1,0,0|0,0,2]=3 43 B8R1.23 NC1CC(C(=O)O)C1 87717 [0,0,0,1,0,0|1,0,2]=4 44 B8R1.51 CC1(C)CC(=O)CO1 P20320 [0,0,0,1,0,0|2,0,1]=4 45 B8R1.51 CC1(C)CC(=O)CS1 31047 [0,0,0,1,0,0|2,0,1]=4 46 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,0,0,0,1,0|2,0,1]=4 47 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,0,0,0,1,0|1,0,0]=2 48 B8R0.28 CC(=O)CCCC(C)=O AC9369 [0,0,0,0,0,1|2,0,1]=4 49 B8R0.28 CC(=O)CCCN(C)C AC6136 [0,0,0,0,0,1|2,0,1]=4 50 B8R0.28 CC(C)=CCNC(=N)N 42806 [0,0,0,0,0,1|2,0,0]=3 51 B8R0.28 CC(C)CCOC(=O)Cl AC2336 [0,0,0,0,0,1|1,0,2]=4 52 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [0,0,0,0,0,1|0,0,2]=3 53 B8R0.28 CC(C)C\C=C\C(N)=O 81121 [0,0,0,0,0,1|1,0,2]=4 54 B8R0.28 CN(C)CCCC(=O)O A11102 [0,0,0,0,0,1|1,0,1]=3 55 B8R0.28 CN(C)C\C=C\C(N)=O D73436 [0,0,0,0,0,1|2,0,1]=4 56 B8R0.28 NC(=O)NCCC(=O)O A12540 [0,0,0,0,0,1|2,0,1]=4 57 B5R0.1 C=CCC(=C)C T72918 [2,0,0,0,0,0|1,0,1]=4 58 B5R0.1 CC(C)\C=N\O D77551 [2,0,0,0,0,0|1,0,1]=4 59 B5R0.1 CNCC(C)=O 72642 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.1 C\C(I)=C/CI AC6903 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.1 C\C=C/B(O)O D78549 [2,0,0,0,0,0|1,0,1]=4 62 B5R0.1 C\C=C/C(C)C T72834 [2,0,0,0,0,0|1,0,1]=4 63 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [2,0,0,0,0,0|1,0,1]=4 64 B5R0.1 NCCC(=O)O T70551 [2,0,0,0,0,0|1,0,1]=4 65 B5R0.2 C\C=C\CCN AT22492 [2,0,0,0,0,0|1,0,1]=4 66 B7R0.2 C=CC(=O)C=C(C)C F12626 [1,1,0,0,0,0|1,0,1]=4 67 B7R0.2 CC\C(C)=C/C(=O)O 64163 [1,1,0,0,0,0|0,0,2]=4 68 B7R0.2 CN(C)\C=C(/Br)C=O AT21684 [1,1,0,0,0,0|1,0,1]=4 69 B7R0.2 C\C(C=O)=C\N(C)C F13117 [1,1,0,0,0,0|1,0,1]=4 70 B7R0.3 CNOCC(=O)OC AT14517 [1,1,0,0,0,0|2,0,0]=4 71 B7R0.3 COC(=O)\C=C\C=O D90666 [1,1,0,0,0,0|1,0,1]=4 72 B7R0.4 C=C(C)CC\C=C\C T72820 [1,1,0,0,0,0|2,0,0]=4 73 B7R0.4 C=CCOCC(=O)O D77063 [1,1,0,0,0,0|0,0,2]=4 74 B7R0.4 CC\C=C/CC(=O)O F18341 [1,1,0,0,0,0|0,0,0]=2 75 B7R0.4 COC\C=C\C(=O)O P17072 [1,1,0,0,0,0|0,0,2]=4 76 B7R0.4 NCCSCC(=O)O AT25571 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.5 CNC[C@H](N)C(=O)O 88602 [1,1,0,0,0,0|1,0,1]=4 78 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [1,1,0,0,0,0|1,0,1]=4 79 B7R0.9 CC(=O)CC(C)(C)N F18062 [0,1,0,0,1,0|1,0,1]=4 80 B7R0.9 C[N+](C)(C)CC(=O)Cl S12388 [0,1,0,0,1,0|2,0,0]=4 81 B7R0.9 [2H]C([2H])(C)CC(=O)O D99060 [0,1,0,0,1,0|1,0,1]=4 82 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,1,0,0,1,0|0,0,1]=3 83 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,1,0,0,1,0|0,0,0]=2 84 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,1,0,0,1,0|0,0,1]=3 85 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50387 [0,1,0,0,0,1|0,0,0]=2 86 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50388 [0,1,0,0,0,1|0,0,0]=2 87 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50389 [0,1,0,0,0,1|0,0,0]=2 88 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52003 [0,1,0,0,0,1|0,0,2]=4 89 B9R0.21 COC(=O)\C=C\C(C)(C)N E72573 [0,2,0,0,0,0|0,0,2]=4 90 B9R0.23 C=C(CC(=O)O)C(=O)OC 20464 [0,2,0,0,0,0|1,0,0]=3 91 B9R0.23 COC(=O)[C@@H](C)CN(C)C C80074 [0,2,0,0,0,0|1,0,1]=4 92 B9R0.23 COC(=O)[C@@H](N)CN(C)C AT25503 [0,2,0,0,0,0|1,0,1]=4 93 B9R0.24 COC(=O)CNC(=O)OC AC6655 [0,2,0,0,0,0|2,0,0]=4 94 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23080 [0,2,0,0,0,0|2,0,0]=4 95 B9R0.42 COC(=O)C[C@H](C)C(=O)O FD10315 [0,2,0,0,0,0|1,0,1]=4 96 B9R0.42 COC(=O)C[C@H](O)C(=O)O AT10894 [0,2,0,0,0,0|1,0,1]=4 97 B9R0.42 COC(=O)N[C@@H](C)C(=O)O 93826 [0,2,0,0,0,0|2,0,0]=4 98 B9R0.48 CCOC(=O)\C=C\C(C)C W15771 [0,2,0,0,0,0|0,0,2]=4 99 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O F53739 [0,2,0,0,0,0|0,0,2]=4 100 B9R0.11 C=C(C)CC(C)(C)C(=O)O E72364 [0,2,0,0,0,0|0,0,2]=4 101 B9R0.11 CC(C)C[C@](C)(N)C(=O)O FD21917 [0,2,0,0,0,0|0,0,2]=4 102 B9R0.11 CC(C)C[C@](C)(O)C(=O)O C15677 [0,2,0,0,0,0|0,0,2]=4 103 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O W10597 [0,2,0,0,0,0|2,0,0]=4 104 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 28116 [0,2,0,0,0,0|0,0,2]=4 105 B9R0.39 CN[C@@H](CC(C)C)C(=O)O AT23631 [0,2,0,0,0,0|0,0,2]=4 106 B7R1.2 CC1=CN=C(C)O1 AC5679 [1,0,0,1,0,0|2,0,0]=4 107 B7R1.2 CC1=CN=C(Cl)O1 AT18559 [1,0,0,1,0,0|2,0,0]=4 108 B7R1.2 CN1CCC(=O)C1 64219 [1,0,0,1,0,0|1,0,1]=4 109 B7R1.3 CC1=CCOCC1 F17726 [1,0,0,1,0,0|2,0,0]=4 110 B7R1.10 C=C1CC(C=O)C1 55091 [1,0,0,1,0,0|0,0,2]=4 111 B9R1.35 CC1=NO[C@H](C(=O)O)C1 H10561 [0,0,0,1,0,1|1,0,0]=3 112 B9R1.35 CN1CC(C(=O)O)=CO1 F12190 [0,0,0,1,0,1|1,0,1]=4 113 B9R1.35 CN1CC[C@H](C(=O)O)C1 P14492 [0,0,0,1,0,1|1,0,1]=4 114 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 86111 [0,0,0,1,0,1|1,0,1]=4 115 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P15832 [0,0,0,1,0,1|1,0,1]=4 116 B9R1.53 O=C(O)C[C@H]1CC(=O)N1 AT19045 [0,0,0,1,0,1|1,0,1]=4 117 B9R1.85 O=C(O)CCNC1CC1 AC5323 [0,0,0,1,0,1|0,0,2]=4 118 B9R1.85 O=C(O)COCC1CC1 12497 [0,0,0,1,0,1|0,0,2]=4 119 B9R1.69 CC1=C(C)N=C(O)C=C1 F51184 [0,1,0,1,0,0|1,0,1]=4 120 B9R1.69 CC1=C(C)NC(=O)C=C1 F52969 [0,1,0,1,0,0|1,0,1]=4 121 B9R1.69 CC1=CN=C(O)C=C1C AT24357 [0,1,0,1,0,0|2,0,0]=4 122 B9R1.69 C[C@H]1CNC(=O)CC1=O 27246 [0,1,0,1,0,0|1,0,1]=4 123 B9R1.38 CC1(C)NC(=O)CC1=O 78084 [0,1,0,1,0,0|1,0,1]=4 124 B9R1.38 CC1=CC(=O)OC1(C)C D75456 [0,1,0,1,0,0|0,0,2]=4 125 B9R1.152 O=C1CC(F)(C(=O)O)C1 F53583 [0,1,0,1,0,0|1,0,1]=4 126 B9R1.164 CC1(O)CC(C(=O)O)C1 27418 [0,1,0,1,0,0|0,0,2]=4 127 B9R1.169 CC1(C)C[C@@]1(Br)C(=O)O AT12983 [0,1,0,1,0,0|0,0,2]=4 128 B9R1.169 CC1(C)C[C@@]1(F)C(=O)O AT12982 [0,1,0,1,0,0|0,0,2]=4 129 B9R1.169 CC1(C)C[C@]1(C)C(=O)O AT12979 [0,1,0,1,0,0|0,0,2]=4 130 B5R0.5 C=C(C)C(=O)[O-] F14145 [0,0,0,0,2,0|0,0,2]=4 131 B5R0.5 CC(C)C(=O)O A11457 [0,0,0,0,2,0|0,0,1]=3 132 B5R0.5 CC(C)[13C](=O)[O-] D99296 [0,0,0,0,2,0|0,0,2]=4 133 B5R0.5 C[C@H](F)C(=O)O 36890 [0,0,0,0,2,0|1,0,1]=4 134 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [0,0,0,0,2,0|1,0,1]=4 135 B5R0.5 [2H]C(=O)N(C)C D99052 [0,0,0,0,2,0|2,0,0]=4