0 B6R0.3 C#C[C@@H](N)C(=O)O F30985 [0,0,0,0,0,0|1,0,3]=4 1 B6R0.3 C#C[C@@H](N)C(=O)O F30986 [0,0,0,0,0,0|1,0,3]=4 2 B6R0.3 C#C[C@@H](N)C(=O)O F30987 [0,0,0,0,0,0|1,0,3]=4 3 B6R0.3 C#C[C@@H](O)C(=O)O T72410 [0,0,0,0,0,0|1,0,3]=4 4 B6R0.3 C=C[C@@H](C)[C@H](C)O E71487 [0,0,0,0,0,0|1,0,3]=4 5 B6R0.3 C=C[C@@H](C)[C@H](C)O E71488 [0,0,0,0,0,0|1,0,3]=4 6 B6R0.3 NC[C@H](F)C(=O)O 94834 [0,0,0,0,0,0|2,0,2]=4 7 B6R0.3 NC[C@H](F)C(=O)O 94835 [0,0,0,0,0,0|2,0,2]=4 8 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [0,0,0,0,0,0|2,0,2]=4 9 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [0,0,0,0,0,0|2,0,2]=4 10 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.5 CC(=O)[C@H](C)N 91521 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [1,0,0,0,0,0|1,0,1]=3 13 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [0,1,0,0,0,0|0,0,1]=2 14 B7R0.5 NCC[C@H](F)C(=O)O AT24736 [0,1,0,0,0,0|1,0,2]=4 15 B7R0.5 NCC[C@H](O)C(=O)O AT18032 [0,1,0,0,0,0|1,0,2]=4 16 B7R0.10 CON(C)C(=O)CF 78564 [0,1,0,0,0,0|3,0,0]=4 17 B7R0.13 CC[C@](C)(O)C(=O)O D78566 [0,1,0,0,0,0|0,0,2]=3 18 B7R0.13 C[C@](N)(CS)C(=O)O 70246 [0,1,0,0,0,0|1,0,2]=4 19 B7R0.13 C[C@](O)(CBr)C(=O)O 90571 [0,1,0,0,0,0|1,0,2]=4 20 B7R0.13 C[C@](O)(CO)C(=O)O A10743 [0,1,0,0,0,0|1,0,2]=4 21 B7R0.15 CO[C@@H](CN)C(=O)O E72815 [0,1,0,0,0,0|1,0,1]=3 22 B7R0.15 NC[C@@H](CO)C(=O)O C91703 [0,1,0,0,0,0|1,0,2]=4 23 B7R0.15 NC[C@@H](CO)C(=O)O FD10303 [0,1,0,0,0,0|1,0,2]=4 24 B7R0.15 O=C(O)C(CS)CS C13040 [0,1,0,0,0,0|1,0,2]=4 25 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O AT23378 [0,1,0,0,0,0|1,0,2]=4 26 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,1,0,0,0,0|1,0,2]=4 27 B7R0.16 C[C@H](F)[C@H](N)C(=O)O E73061 [0,1,0,0,0,0|1,0,2]=4 28 B7R0.16 C[C@H](N)[C@@H](C)C(=O)O 75053 [0,1,0,0,0,0|0,0,2]=3 29 B7R1.4 CC1=C(Br)OC=N1 AT18669 [0,0,0,1,0,0|2,0,1]=4 30 B7R1.4 CC1=C(Br)OC=N1 AT18693 [0,0,0,1,0,0|2,0,1]=4 31 B7R1.4 CC1=C(Br)SN=C1 C15876 [0,0,0,1,0,0|2,1,0]=4 32 B7R1.4 CC1=C(N)SN=C1 AT21117 [0,0,0,1,0,0|2,1,0]=4 33 B7R1.4 CC1=C(O)C=CS1 AT26691 [0,0,0,1,0,0|2,0,1]=4 34 B7R1.4 CC1=CON=C1Br 95082 [0,0,0,1,0,0|3,0,0]=4 35 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,0,0,1,0,0|2,0,1]=4 36 B7R1.4 C[C@H]1CCNC1=O D72756 [0,0,0,1,0,0|1,0,2]=4 37 B7R1.4 NC1=C(Br)C=NO1 AT19727 [0,0,0,1,0,0|3,0,0]=4 38 B7R1.4 O=C1CCNC1=O AT24684 [0,0,0,1,0,0|2,0,1]=4 39 B7R1.4 OC1=NOC=C1Br AT19728 [0,0,0,1,0,0|3,0,0]=4 40 B7R1.4 OC1=NSC=C1Br AT11778 [0,0,0,1,0,0|3,0,0]=4 41 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [0,0,0,1,0,0|0,0,2]=3 42 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [0,0,0,1,0,0|0,0,2]=3 43 B7R1.12 O=C(O)[C@@H]1C[C@@H]1Br E73137 [0,0,0,1,0,0|1,0,2]=4 44 B7R1.12 O=C(O)[C@H]1C[C@@H]1I CS3435 [0,0,0,1,0,0|1,0,2]=4 45 B7R1.18 NC(=O)N1CCC1 D77052 [0,0,0,1,0,0|2,0,1]=4 46 B7R1.18 NC(=O)[C@@H]1CCN1 AT22807 [0,0,0,1,0,0|2,0,1]=4 47 B7R1.18 O=[S@](O)C1CCC1 AT20162 [0,0,0,1,0,0|1,0,2]=4 48 B7R1.19 C[C@@]1(C(=O)O)CO1 C90594 [0,0,0,1,0,0|1,0,1]=3 49 B7R1.19 O=C(O)C1(I)CC1 E70160 [0,0,0,1,0,0|1,0,2]=4 50 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [0,0,0,0,0,1|1,0,1]=3 51 B4R0.1 CN(N)C=O D74578 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.2 C=C(I)CC(=O)O E73427 [1,1,0,0,0,0|0,0,2]=4 53 B6R0.4 N#C\C=C\C(=O)O AC9289 [1,1,0,0,0,0|0,0,1]=3 54 B6R0.4 NCC#CC(=O)O AT20731 [1,1,0,0,0,0|0,0,2]=4 55 B6R0.4 NC\C=C/C(=O)O AT20734 [1,1,0,0,0,0|0,0,0]=2 56 B6R0.4 NC\C=C\C(=O)O AT20733 [1,1,0,0,0,0|0,0,0]=2 57 B6R0.4 O=C(O)C#CCCl D85992 [1,1,0,0,0,0|0,0,2]=4 58 B6R0.7 [2H][C@@](C)(N)C(=O)O D98482 [1,1,0,0,0,0|1,0,1]=4 59 B6R0.7 [2H][C@@](C)(N)C(=O)O D99309 [1,1,0,0,0,0|1,0,1]=4 60 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O D76826 [0,1,0,0,0,1|0,0,2]=4 61 B8R0.2 CC[C@H](C)[C@H]([15NH2])C(=O)O 41457 [0,1,0,0,0,1|0,0,2]=4 62 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O AT10680 [0,1,0,0,0,1|1,0,1]=4 63 B8R0.23 [13CH2]=[13C]([13CH2][13C](=O)O)[13C](=O)O C90148 [0,1,0,0,0,1|1,0,1]=4 64 B8R0.3 CCOC(=O)C(C)=[N+]=[N-] AT25590 [0,2,0,0,0,0|2,0,0]=4 65 B8R0.3 COC(=O)[C@@H](C)CCBr AT23330 [0,2,0,0,0,0|0,0,2]=4 66 B8R0.12 CCC[C@](C)(N)C(=O)O AT19790 [0,2,0,0,0,0|0,0,2]=4 67 B8R0.37 CC(O)(C(=O)O)C(=O)O AT23393 [0,2,0,0,0,0|1,0,1]=4 68 B8R0.37 CC(O)C(C)(N)C(=O)O AT25333 [0,2,0,0,0,0|0,0,2]=4 69 B8R0.37 C[C@@H](O)[C@](C)(N)C(=O)O CX1253 [0,2,0,0,0,0|0,0,2]=4 70 B8R0.37 C[C@@H](O)[C@](C)(N)C(=O)O D75477 [0,2,0,0,0,0|0,0,2]=4 71 B8R0.37 C[C@H](O)[C@](C)(N)C(=O)O AT25345 [0,2,0,0,0,0|0,0,2]=4 72 B8R0.37 C[C@H](O)[C@](C)(N)C(=O)O AT25346 [0,2,0,0,0,0|0,0,2]=4 73 B6R1.2 O=C1C=COC1 D75288 [1,0,0,1,0,0|2,0,0]=4 74 B6R1.2 O=C1NC=CO1 C74434 [1,0,0,1,0,0|1,0,1]=4 75 B6R1.2 OC1=CC=CS1 AC4704 [1,0,0,1,0,0|0,1,1]=4 76 B6R1.7 CC1(C=O)CC1 90939 [1,0,0,1,0,0|0,0,2]=4 77 B8R1.4 O=C1C=C(Br)C=CO1 A10539 [0,0,0,1,0,1|1,0,1]=4 78 B8R1.4 O=C1C=C(O)C=CO1 AT26917 [0,0,0,1,0,1|1,0,1]=4 79 B8R1.18 CC1=NC(C)=C(Br)O1 AT18671 [0,0,0,1,0,1|2,0,0]=4 80 B8R1.18 CN1OC(=O)C=C1N AT19693 [0,0,0,1,0,1|2,0,0]=4 81 B8R1.20 CC1CC1CC(=O)O E72880 [0,0,0,1,0,1|0,0,2]=4 82 B8R1.31 O=C(O)[C@@H]1CCC1=O 54673 [0,0,0,1,0,1|1,0,1]=4 83 B8R1.31 O=C(O)[C@@H]1CNC1=O D72827 [0,0,0,1,0,1|2,0,0]=4 84 B8R1.34 O=C(O)CN1CCC1 D96863 [0,0,0,1,0,1|1,0,1]=4 85 B8R1.34 O=C(O)C[C@H]1CCN1 P19180 [0,0,0,1,0,1|1,0,1]=4 86 B8R1.42 CC1(CC(=O)O)CC1 D86405 [0,0,0,1,0,1|0,0,2]=4 87 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12376 [0,0,0,1,0,1|0,0,2]=4 88 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12377 [0,0,0,1,0,1|0,0,2]=4 89 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT23983 [0,0,0,1,0,1|0,0,2]=4 90 B8R1.43 COC1CC1C(=O)O C77471 [0,0,0,1,0,1|1,0,1]=4 91 B8R1.5 O=C1NCCC=C1Br AC9842 [0,1,0,1,0,0|2,0,0]=4 92 B8R1.5 O=C1NCCC=C1Cl 88829 [0,1,0,1,0,0|2,0,0]=4 93 B8R1.5 O=C1NCCOC1=O P10038 [0,1,0,1,0,0|1,0,1]=4 94 B8R1.5 O=C1OC=CC=C1Br AC1746 [0,1,0,1,0,0|1,0,1]=4 95 B8R1.7 O=C(O)C1=NN=CO1 D74898 [0,1,0,1,0,0|2,0,0]=4 96 B8R1.7 O=C(O)[C@@H]1C=CCC1 E72837 [0,1,0,1,0,0|0,0,1]=3 97 B8R1.7 O=C(O)[C@@H]1CCNN1 AT21725 [0,1,0,1,0,0|1,0,1]=4 98 B8R1.7 O=C(O)[C@@H]1CCON1 D75847 [0,1,0,1,0,0|1,0,1]=4 99 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 37682 [0,1,0,1,0,0|0,0,2]=4 100 B8R1.23 O=C1C[C@@H](C(=O)O)O1 P17181 [0,1,0,1,0,0|1,0,1]=4 101 B8R1.30 CC1CC1(C)C(=O)O W16204 [0,1,0,1,0,0|0,0,2]=4 102 B8R1.11 CC1=C(C=O)SN=C1 AT21137 [0,1,0,1,0,0|1,1,0]=4 103 B8R1.11 NC1=C(C=O)OC=C1 D74825 [0,1,0,1,0,0|1,0,1]=4 104 B8R1.11 O=CC1=C(Cl)C=CO1 AC2692 [0,1,0,1,0,0|1,0,1]=4 105 B8R1.38 COC(=O)C1=CCC1 P16819 [0,1,0,1,0,0|0,0,0]=2 106 B8R1.50 CC1=C(C)C(Br)=NO1 C11053 [0,1,0,1,0,0|1,0,0]=3 107 B8R1.50 CC1=C(N)C(Br)=NO1 AT19694 [0,1,0,1,0,0|2,0,0]=4 108 B8R1.50 CC1=C(N)C(Br)=NO1 AT19724 [0,1,0,1,0,0|2,0,0]=4 109 B8R1.50 CC1=CNN(C)C1=O AT14042 [0,1,0,1,0,0|2,0,0]=4 110 B8R1.50 CC1=NOC(Br)=C1C AT19747 [0,1,0,1,0,0|1,0,0]=3 111 B8R1.50 CN1CC[C@H](O)C1=O AT18767 [0,1,0,1,0,0|1,0,1]=4 112 B8R1.50 CN1CC[C@H](O)C1=O D76675 [0,1,0,1,0,0|1,0,1]=4 113 B8R1.63 O=C(O)C1(CF)CC1 AC3641 [0,1,0,1,0,0|0,0,2]=4 114 B8R1.63 O=CC1(C(=O)O)CC1 AT12375 [0,1,0,1,0,0|1,0,1]=4 115 B8R2.38 O=C1OC[C@@H]2C[C@H]12 AT22533 [0,0,0,2,0,0|0,0,2]=4