0 B9R0.55 O=C(O)CCCC[13C](=O)O D98793 [0,0,0,0,0,0|0,0,0]=0 1 B8R0.7 CCCCNCC(=O)O D87235 [1,0,0,0,0,0|2,0,1]=4 2 B8R0.7 NC(=O)CCCCCO AC6170 [1,0,0,0,0,0|1,0,1]=3 3 B8R0.7 O=C(O)CCOCCBr C70446 [1,0,0,0,0,0|2,0,1]=4 4 B8R0.7 O=C(O)CCOCCO C70447 [1,0,0,0,0,0|1,0,1]=3 5 B8R0.7 O=CNCCCC(=O)O AB3831 [1,0,0,0,0,0|1,0,0]=2 6 B10R0.15 [2H]C([2H])([2H])CCCCC(=O)O D97910 [0,1,0,0,0,0|2,0,1]=4 7 B10R0.55 NCC(=O)NCCCC(=O)O T72296 [0,1,0,0,0,0|2,0,0]=3 8 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O FD10136 [0,1,0,0,0,0|1,0,0]=2 9 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O FD10137 [0,1,0,0,0,0|1,0,0]=2 10 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O FD10301 [0,1,0,0,0,0|1,0,0]=2 11 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O F12352 [0,1,0,0,0,0|0,0,0]=1 12 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O FD10280 [0,1,0,0,0,0|0,0,0]=1 13 B10R0.98 CN(C)CCC[C@H](N)C(=O)O F14408 [0,1,0,0,0,0|3,0,0]=4 14 B10R0.98 O=C(O)CCC[C@H](O)C(=O)O AC1615 [0,1,0,0,0,0|0,0,0]=1 15 B10R1.54 CN1CC[C@H](CC(=O)O)C1 C77745 [0,0,0,1,0,0|3,0,0]=4 16 B10R1.54 O=C(O)CC1CCC(O)C1 AT26924 [0,0,0,1,0,0|1,0,1]=3 17 B10R1.54 O=C(O)CN1CCC(=O)C1 W10201 [0,0,0,1,0,0|2,0,0]=3 18 B10R1.54 O=C(O)CN1CC[C@H](O)C1 S11123 [0,0,0,1,0,0|2,0,1]=4 19 B10R1.54 O=C(O)C[C@H]1CCC(=O)C1 88864 [0,0,0,1,0,0|1,0,0]=2 20 B10R1.54 O=C(O)C[C@H]1CCC(=O)N1 AT18840 [0,0,0,1,0,0|1,0,0]=2 21 B10R1.54 O=C(O)C[C@H]1C[C@H](O)CN1 FD10331 [0,0,0,1,0,0|2,0,1]=4 22 B10R1.54 O=C1CC[C@H](C[N+](=O)[O-])C1 80094 [0,0,0,1,0,0|2,0,1]=4 23 B10R1.113 C[C@H]1CNC[C@@H](C(=O)O)O1 F18898 [0,0,0,1,0,0|2,0,1]=4 24 B10R1.113 C[C@H]1CNC[C@@H](C(=O)O)O1 F18902 [0,0,0,1,0,0|2,0,1]=4 25 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 P11798 [0,0,0,1,0,0|2,0,1]=4 26 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 70893 [0,0,0,1,0,0|2,0,0]=3 27 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 C14251 [0,0,0,1,0,0|2,0,0]=3 28 B10R1.113 O=C1CNC[C@@H](C(=O)O)N1 76385 [0,0,0,1,0,0|2,0,0]=3 29 B10R1.113 O=C1CSC[C@@H](C(=O)O)N1 AT25443 [0,0,0,1,0,0|2,0,0]=3 30 B10R1.361 CC(=O)N1CC[C@H]1C(=O)O A50756 [0,0,0,1,0,0|2,0,0]=3 31 B8R0.28 CC(=O)CCCC(C)=O AC9369 [0,0,0,0,1,0|2,0,0]=3 32 B8R0.28 CN(C)CCCC(=O)O A11102 [0,0,0,0,1,0|3,0,0]=4 33 B8R0.28 NC(=O)NCCC(=O)O A12540 [0,0,0,0,1,0|2,0,0]=3 34 B10R0.97 CC(=O)NCSCCC(=O)O F19967 [0,0,0,0,0,1|2,0,0]=3 35 B7R0.1 C=CCCCCCO F14745 [2,0,0,0,0,0|1,0,1]=4 36 B7R0.1 O=CCCCCCCl 24359 [2,0,0,0,0,0|1,0,1]=4 37 B7R0.4 C=CCOCC(=O)O D77063 [2,0,0,0,0,0|1,0,1]=4 38 B7R0.4 NC(=O)CCCCBr AC9465 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.4 NC(=O)CCCCCl AC5718 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.4 NCCCCC(N)=O AC3685 [2,0,0,0,0,0|2,0,0]=4 41 B7R0.4 NCCSCC(=O)O AT25571 [2,0,0,0,0,0|2,0,0]=4 42 B9R0.2 CNCCCCCC(=O)O AT21580 [1,1,0,0,0,0|1,0,1]=4 43 B9R0.2 [N-]=[N+]=NCCCCC(=O)O D88530 [1,1,0,0,0,0|2,0,0]=4 44 B9R0.4 CCCC[C@H](N)CC(=O)O N14199 [1,1,0,0,0,0|1,0,1]=4 45 B9R0.4 CCCC[C@H](N)CC(=O)O N14200 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.46 COC(=O)COCCCO 56926 [1,1,0,0,0,0|1,0,1]=4 47 B9R0.46 COCCCCC(=O)OC AC9127 [1,1,0,0,0,0|2,0,0]=4 48 B9R0.47 NCCCC[C@H]([15NH2])C(=O)O D98677 [1,1,0,0,0,0|1,0,1]=4 49 B9R0.7 O=C(O)CC[C@H](O)C(=O)O FD21404 [0,1,0,0,1,0|0,0,0]=2 50 B9R0.7 [15NH2]C(=O)CC[C@H]([15NH2])C(=O)O 41401 [0,1,0,0,1,0|1,0,0]=3 51 B9R0.56 CS(=O)(=O)CCCC(=O)O AT13642 [0,1,0,0,1,0|1,0,1]=4 52 B9R0.56 O=C(O)CCCP(=O)(O)O T72478 [0,1,0,0,1,0|1,0,0]=3 53 B11R0.106 COC(=O)\C=C\CCC(=O)OC D87689 [0,2,0,0,0,0|0,0,2]=4 54 B11R0.106 N\C(CCCC\C(N)=N/O)=N/O N17004 [0,2,0,0,0,0|2,0,0]=4 55 B11R0.107 COC(=O)CCC(=O)CC(C)=O H11533 [0,2,0,0,0,0|1,0,1]=4 56 B11R0.176 CCOC(=O)CCCCC(=O)Cl S10472 [0,2,0,0,0,0|1,0,0]=3 57 B11R0.176 CCOC(=O)NCCCC(=O)O D77267 [0,2,0,0,0,0|1,0,0]=3 58 B11R0.150 O=C(Cl)C(Br)CCC(Br)C(=O)Cl F20736 [0,2,0,0,0,0|2,0,0]=4 59 B9R1.6 O=C(O)[C@@H]1CCCCS1 90959 [1,0,0,1,0,0|0,1,1]=4 60 B9R1.6 O=C(O)[C@@H]1CCCNN1 50467 [1,0,0,1,0,0|2,0,0]=4 61 B9R1.6 O=C([O-])[C@@H]1CCC=CO1 AT21457 [1,0,0,1,0,0|0,0,2]=4 62 B9R1.7 O=C1CC[C@H](CCO)N1 AT10892 [1,0,0,1,0,0|1,0,1]=4 63 B9R1.13 O=C(O)C[C@H]1CCNC1 P11648 [1,0,0,1,0,0|2,0,0]=4 64 B9R1.41 CC(=O)[C@@H]1CCCC1=O F17111 [1,0,0,1,0,0|1,0,0]=3 65 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O AT13997 [1,0,0,1,0,0|1,0,1]=4 66 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O AT13975 [1,0,0,1,0,0|1,0,1]=4 67 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O P14778 [1,0,0,1,0,0|1,0,1]=4 68 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O P16430 [1,0,0,1,0,0|1,0,1]=4 69 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O P14685 [1,0,0,1,0,0|1,0,1]=4 70 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53665 [0,0,0,1,1,0|2,0,0]=4 71 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P15832 [0,0,0,1,1,0|2,0,0]=4 72 B9R1.35 O=C1NC[C@@H](C(=O)O)O1 W19722 [0,0,0,1,1,0|1,0,0]=3 73 B9R1.35 O=C1N[C@H](C(=O)O)CO1 93866 [0,0,0,1,1,0|2,0,0]=4 74 B9R1.53 O=C(O)C[C@H]1CC(=O)N1 AT19045 [0,0,0,1,1,0|1,0,0]=3 75 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P18271 [0,0,0,1,1,0|0,0,0]=2 76 B11R1.157 O=C(O)CN1CCNC(=O)C1 AT13742 [0,0,0,1,0,1|2,0,0]=4 77 B11R1.157 O=C(O)CN1CCNC(=O)C1 F10462 [0,0,0,1,0,1|2,0,0]=4 78 B11R1.157 O=C(O)C[C@H]1CCCC(=O)C1 97098 [0,0,0,1,0,1|1,0,0]=3 79 B11R1.157 O=C(O)C[C@H]1CCCC(=O)C1 97101 [0,0,0,1,0,1|1,0,0]=3 80 B11R1.178 O=C(O)[C@H]1COC[C@@H]1C(=O)O Y11165 [0,0,0,1,0,1|0,0,0]=2 81 B11R1.234 O=C(O)CN1CCCS1(=O)=O AT21355 [0,0,0,1,0,1|1,0,1]=4 82 B11R1.730 O=C(O)[C@H]1CCCS(=O)(=O)C1 D77940 [0,1,0,1,0,0|1,0,1]=4 83 B11R1.20 O=C(O)C[C@H]1CC[C@@H](O)CC1 A11165 [0,1,0,1,0,0|1,0,1]=4 84 B11R1.23 COC(=O)[C@@H]1CCCC(=O)N1 C92643 [0,1,0,1,0,0|1,0,0]=3 85 B11R1.23 COC(=O)[C@@H]1CCCC(=O)N1 C92649 [0,1,0,1,0,0|1,0,0]=3 86 B11R1.39 COC(=O)C[C@@H]1CNC(=O)C1 AC2980 [0,1,0,1,0,0|2,0,0]=4 87 B11R1.39 COC(=O)C[C@H]1CCC(=O)C1 80323 [0,1,0,1,0,0|1,0,0]=3 88 B11R1.39 COC(=O)C[C@H]1CCC(=O)C1 88865 [0,1,0,1,0,0|1,0,0]=3 89 B11R1.313 CN1C(=O)CC[C@@H]1CC(=O)O AT19055 [0,1,0,1,0,0|1,0,0]=3 90 B11R1.313 CN1CC[C@H](CC(=O)O)C1=O AT19078 [0,1,0,1,0,0|2,0,0]=4 91 B11R1.849 COC(=O)[C@H]1C[C@@H]1CC(=O)O AT10295 [0,1,0,1,0,0|0,0,0]=2 92 B11R1.849 COC(=O)[C@H]1C[C@@H]1CC(=O)O F50589 [0,1,0,1,0,0|0,0,0]=2 93 B11R1.870 COC(=O)N1CC[C@H]1C(=O)O 93915 [0,1,0,1,0,0|1,0,0]=3 94 B11R1.175 CC(=O)N1CC[C@H](C(=O)O)C1 C78417 [0,1,0,1,0,0|2,0,0]=4 95 B11R1.175 NC(=O)C1CCC(C(N)=O)S1 C16861 [0,1,0,1,0,0|2,0,0]=4 96 B11R1.175 O=C(O)[C@H]1CC[C@H](C(=O)O)C1 C16422 [0,1,0,1,0,0|0,0,0]=2 97 B11R1.314 CC(C(=O)O)C1CCC(=O)N1 AT19054 [0,1,0,1,0,0|1,0,0]=3 98 B11R2.845 O=C(O)C1CC2CCC1O2 F51361 [0,0,0,2,0,0|1,0,1]=4 99 B11R2.47 O=C1NC2CCC1NC2=O 32184 [0,0,0,2,0,0|2,0,0]=4 100 B7R0.6 C=C(Br)CCC(=O)O C11119 [0,0,0,0,2,0|2,0,0]=4