0 B10R0.3 NCCC(=O)NCCC(=O)O 71048 [0,0,0,0,0,0|2,0,0]=2 1 B9R0.2 CNCCCCCC(=O)O AT21580 [1,0,0,0,0,0|1,0,1]=3 2 B9R0.2 NCCCCCCC(N)=O AC7480 [1,0,0,0,0,0|2,0,1]=4 3 B9R0.5 CCOC(=O)CCCNC AB10379 [1,0,0,0,0,0|3,0,0]=4 4 B11R0.1 CCOC(=O)C[C@H](C)C[N+](=O)[O-] A10550 [0,1,0,0,0,0|2,0,1]=4 5 B11R1.15 C=C1CC[C@H](C(=O)OCC)C1 89906 [0,0,0,1,0,0|3,0,0]=4 6 B11R1.15 CCOC(=O)[C@@H]1CCC(=S)N1 AC6921 [0,0,0,1,0,0|2,1,0]=4 7 B11R1.15 CCOC(=O)[C@@H]1CSC(=O)N1 AT20235 [0,0,0,1,0,0|3,0,0]=4 8 B11R1.157 O=C(O)CN1CCNC(=O)C1 AT13742 [0,0,0,1,0,0|2,0,0]=3 9 B11R1.157 O=C(O)CN1CCNC(=O)C1 F10462 [0,0,0,1,0,0|2,0,0]=3 10 B11R1.157 O=C(O)C[C@H]1CCCC(=O)C1 97098 [0,0,0,1,0,0|0,0,0]=1 11 B11R1.157 O=C(O)C[C@H]1CCCC(=O)C1 97101 [0,0,0,1,0,0|0,0,0]=1 12 B11R1.166 CC1CC(=O)CCC1C(=O)O AT19934 [0,0,0,1,0,0|0,0,0]=1 13 B11R1.166 CC1NC(=O)CCC1[N+](=O)[O-] F20284 [0,0,0,1,0,0|2,0,1]=4 14 B11R1.172 O=C(O)CCC[C@H]1CCSS1 AT18213 [0,0,0,1,0,0|1,1,1]=4 15 B11R1.720 O=C(O)CCNC(=O)C1CC1 F21195 [0,0,0,1,0,0|1,0,0]=2 16 B11R0.176 CCOC(=O)CCCCC(=O)Cl S10472 [0,0,0,0,0,1|2,0,0]=3 17 B11R0.176 CCOC(=O)NCCCC(=O)O D77267 [0,0,0,0,0,1|1,0,0]=2 18 B8R0.7 CCCCC#CC(=O)O T71801 [2,0,0,0,0,0|0,0,2]=4 19 B8R0.7 CCCCNCC(=O)O D87235 [2,0,0,0,0,0|1,0,0]=3 20 B8R0.7 NC(=O)CCCCCO AC6170 [2,0,0,0,0,0|2,0,0]=4 21 B8R0.7 O=C(O)CCOCCBr C70446 [2,0,0,0,0,0|2,0,0]=4 22 B8R0.7 O=C(O)CCOCCO C70447 [2,0,0,0,0,0|2,0,0]=4 23 B8R0.7 [2H][C@H](O)CCCCCC D99646 [2,0,0,0,0,0|1,0,1]=4 24 B8R0.28 CC(=O)CCCC(C)=O AC9369 [2,0,0,0,0,0|1,0,0]=3 25 B8R0.28 CN(C)CCCC(=O)O A11102 [2,0,0,0,0,0|2,0,0]=4 26 B8R0.28 NC(=O)NCCC(=O)O A12540 [2,0,0,0,0,0|2,0,0]=4 27 B8R0.1 CCNC(=O)NCCO AT23087 [2,0,0,0,0,0|2,0,0]=4 28 B10R0.44 COC(=O)N[C@@H](C)CC(=O)O 93916 [1,1,0,0,0,0|2,0,0]=4 29 B10R0.82 CNC(=O)CC[C@H](N)C(=O)O AC6186 [1,1,0,0,0,0|1,0,0]=3 30 B10R0.82 COC(=O)CC[C@H](N)C(=O)O 43932 [1,1,0,0,0,0|1,0,0]=3 31 B10R0.98 C[C@H](N)C(=O)NCCC(=O)O C15923 [1,1,0,0,0,0|1,0,0]=3 32 B10R0.4 CCCCCC\C=C\C(=O)O A11728 [1,1,0,0,0,0|0,0,2]=4 33 B10R0.4 O=C(O)COCCOCCBr C90635 [1,1,0,0,0,0|2,0,0]=4 34 B10R0.4 O=C(O)COCCOCCCl D71995 [1,1,0,0,0,0|2,0,0]=4 35 B10R0.6 CCCCC[C@H](N)CC(=O)O D88166 [1,1,0,0,0,0|0,0,1]=3 36 B10R0.6 NCCCC[C@H](N)CC(=O)O FD10271 [1,1,0,0,0,0|1,0,1]=4 37 B10R0.6 NCCCC[C@H](N)CC(=O)O FD10272 [1,1,0,0,0,0|1,0,1]=4 38 B10R0.6 NCCCC[C@H](N)CC(=O)O FD10302 [1,1,0,0,0,0|1,0,1]=4 39 B10R0.74 COC(=O)CCCCCCN F19219 [1,1,0,0,0,0|1,0,1]=4 40 B10R0.1 CCOC(=O)COCCCO S11911 [1,1,0,0,0,0|1,0,1]=4 41 B10R0.19 C=CCC[C@H](N)C(=O)OCC AT23898 [1,1,0,0,0,0|2,0,0]=4 42 B10R0.26 CCCS(=O)C[C@H](N)C(=O)O D86843 [0,1,0,0,1,0|1,0,0]=3 43 B10R0.26 CCOC(=O)N[C@@H](C)C(=O)O 93835 [0,1,0,0,1,0|2,0,0]=4 44 B10R0.26 CCOC(=O)N[C@@H](C)C(=O)O 93836 [0,1,0,0,1,0|2,0,0]=4 45 B10R0.26 [NH3+][C@@H](CC(=O)CCCl)C(=O)O C93229 [0,1,0,0,1,0|1,0,0]=3 46 B10R0.32 CNCC(=O)N(C)CC(=O)O AT17296 [0,1,0,0,1,0|2,0,0]=4 47 B12R0.254 CCCCN(CCCC(=O)O)N=O T70857 [0,2,0,0,0,0|1,0,0]=3 48 B10R1.13 CC(=O)C1CCC(=O)CC1 F53160 [1,0,0,1,0,0|1,0,0]=3 49 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 P10634 [1,0,0,1,0,0|1,0,0]=3 50 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 74997 [1,0,0,1,0,0|2,0,0]=4 51 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 C73109 [1,0,0,1,0,0|2,0,0]=4 52 B10R1.14 COC(=O)[C@@H]1CNC(=O)O1 94948 [1,0,0,1,0,0|2,0,0]=4 53 B10R1.54 CN1CC[C@H](CC(=O)O)C1 C77745 [1,0,0,1,0,0|2,0,0]=4 54 B10R1.54 O=C(O)CC1CCC(O)C1 AT26924 [1,0,0,1,0,0|0,0,2]=4 55 B10R1.54 O=C(O)CN1CCC(=O)C1 W10201 [1,0,0,1,0,0|1,0,0]=3 56 B10R1.54 O=C(O)C[C@H]1CCC(=O)C1 88864 [1,0,0,1,0,0|0,0,0]=2 57 B10R1.54 O=C(O)C[C@H]1CCC(=O)N1 AT18840 [1,0,0,1,0,0|1,0,0]=3 58 B10R1.54 O=C1CC[C@H](C[N+](=O)[O-])C1 80094 [1,0,0,1,0,0|1,0,1]=4 59 B10R1.194 CN1C(=O)CC[C@H]1C(N)=O F13274 [1,0,0,1,0,0|2,0,0]=4 60 B10R1.350 CC1(CCCC(=O)O)CC1 C15726 [1,0,0,1,0,0|1,0,1]=4 61 B10R1.408 COC(=O)[C@H]1C[C@@H]1C(=O)O P19172 [1,0,0,1,0,0|1,0,0]=3 62 B10R1.18 O=C(O)C[C@H]1CCCCN1 AC1465 [1,0,0,1,0,0|1,0,1]=4 63 B10R1.18 O=C(O)C[C@H]1CCCNC1 AC3441 [1,0,0,1,0,0|1,0,0]=3 64 B10R1.18 O=C(O)C[C@H]1CNCCN1 S11349 [1,0,0,1,0,0|2,0,0]=4 65 B10R1.18 O=C(O)C[C@H]1COCCN1 77662 [1,0,0,1,0,0|2,0,0]=4 66 B10R1.18 O=C(O)C[C@H]1COCCN1 77663 [1,0,0,1,0,0|2,0,0]=4 67 B10R1.18 O=C(O)C[C@H]1COCCN1 77664 [1,0,0,1,0,0|2,0,0]=4 68 B10R1.18 O=C(O)C[C@H]1COCCO1 39095 [1,0,0,1,0,0|2,0,0]=4 69 B10R1.61 CC1CNCCC1C(=O)O 33568 [1,0,0,1,0,0|1,0,0]=3 70 B10R1.61 C[C@@H]1CCCN[C@@H]1C(=O)O 92901 [1,0,0,1,0,0|1,0,1]=4 71 B10R1.61 C[C@@H]1CCCN[C@@H]1C(=O)O AT11559 [1,0,0,1,0,0|1,0,1]=4 72 B10R1.61 C[C@@H]1NCCC[C@@H]1C(=O)O AT23064 [1,0,0,1,0,0|1,0,1]=4 73 B10R1.61 NC1CCCCC1C(=O)O 71292 [1,0,0,1,0,0|1,0,1]=4 74 B10R1.61 N[C@H]1COCC[C@H]1C(=O)O AT19404 [1,0,0,1,0,0|2,0,0]=4 75 B10R1.348 O=C(O)[C@@H]1CCCCCN1 98384 [1,0,0,1,0,0|1,0,1]=4 76 B10R1.348 O=C(O)[C@H]1CCCNCC1 98343 [1,0,0,1,0,0|1,0,0]=3 77 B10R1.29 CCCC[C@H]1CCCC1=O O10708 [1,0,0,1,0,0|1,0,1]=4 78 B10R1.29 N#CCC[C@H]1CCCC1=O AC8276 [1,0,0,1,0,0|1,0,1]=4 79 B10R1.29 O=CCCN1CCOC1=O AT18743 [1,0,0,1,0,0|2,0,0]=4 80 B10R1.135 CCOC(=O)[C@H]1C[C@@H]1CO AT10667 [1,0,0,1,0,0|1,0,1]=4 81 B10R1.135 CCOC(=O)[C@H]1C[C@@H]1CO AT11298 [1,0,0,1,0,0|1,0,1]=4 82 B10R1.30 CC[C@@H]1NC(=O)CNC1=O D72769 [0,0,0,1,1,0|2,0,0]=4 83 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O 93924 [0,0,0,1,1,0|2,0,0]=4 84 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 P11798 [0,0,0,1,1,0|1,0,1]=4 85 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 70893 [0,0,0,1,1,0|1,0,0]=3 86 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 C14251 [0,0,0,1,1,0|1,0,0]=3 87 B10R1.113 O=C1CNC[C@@H](C(=O)O)N1 76385 [0,0,0,1,1,0|2,0,0]=4 88 B10R1.113 O=C1CSC[C@@H](C(=O)O)N1 AT25443 [0,0,0,1,1,0|2,0,0]=4 89 B10R1.211 O=C(O)CCC(=O)C1CC1 C15943 [0,0,0,1,1,0|0,0,0]=2 90 B12R1.31 CCOC(=O)C[C@@H]1CNC(=O)C1 P11296 [0,0,0,1,0,1|2,0,0]=4 91 B12R1.89 CCN1C(=O)CC[C@@H]1CC(=O)O AT19056 [0,0,0,1,0,1|1,0,0]=3 92 B12R1.16 CCOC(=O)[C@H]1CCC(=O)NC1 AT22048 [0,1,0,1,0,0|2,0,0]=4 93 B12R1.225 CC1CCCC(C(N)C(=O)O)C1 33415 [0,1,0,1,0,0|1,0,1]=4 94 B12R1.50 COC(=O)C[C@H]1CCCC(=O)C1 97097 [0,1,0,1,0,0|0,0,0]=2 95 B12R1.50 COC(=O)C[C@H]1CCCC(=O)C1 97100 [0,1,0,1,0,0|0,0,0]=2 96 B12R1.50 COC(=O)C[C@H]1CCCC(=O)C1 AC5799 [0,1,0,1,0,0|0,0,0]=2 97 B12R1.1562 CCOC(=O)C1CC1C(=O)CC C16155 [0,1,0,1,0,0|2,0,0]=4 98 B12R1.1703 COC(=O)[C@@H]1CCC(=O)C=C1C 70941 [0,1,0,1,0,0|0,0,2]=4 99 B12R2.196 O=C1NCCN2C(=O)CC[C@@H]12 97999 [0,0,0,2,0,0|2,0,0]=4 100 B12R2.2314 O=C1CC[C@]2(CCNC2=O)C1 AT19074 [0,0,0,2,0,0|2,0,0]=4 101 B12R2.612 O=C1CCN2C(=O)CC[C@H]2C1 F12707 [0,0,0,2,0,0|2,0,0]=4 102 B12R2.1661 O=C(O)CC1CC2CCC1C2 E72871 [0,0,0,2,0,0|1,0,1]=4 103 B12R2.2899 O=C1CC2CC(=O)CC(C1)C2 CS1011 [0,0,0,2,0,0|1,0,0]=3 104 B8R0.9 CNC(=O)NCC(=O)O AT23077 [1,0,0,0,1,0|2,0,0]=4 105 B8R0.9 [15NH2]CC(=O)CCC(=O)O D98679 [1,0,0,0,1,0|1,0,0]=3 106 B8R0.5 CCC[C@H](N)CC(=O)O N15479 [0,0,0,0,2,0|1,0,1]=4 107 B8R0.5 CCC[C@H](N)CC(=O)O N15480 [0,0,0,0,2,0|1,0,1]=4