0 B7R0.4 CC(=O)CCCCCl C18888 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.4 CCCCCC(=N)N H14019 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.4 CCOCCC(=N)N E14098 [0,0,0,0,0,0|4,0,0]=4 3 B7R0.4 N=C(N)CCCCCl C16515 [0,0,0,0,0,0|4,0,0]=4 4 B7R0.4 O=C(Cl)CCCCBr B9001 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.4 CCCCB(O)O B0514 [1,0,0,0,0,0|2,0,1]=4 6 B6R0.4 CN(C)CCCN D2364 [1,0,0,0,0,0|3,0,0]=4 7 B6R0.4 COCCC(=N)N M13848 [1,0,0,0,0,0|3,0,0]=4 8 B6R0.4 NCCCC(=O)O A19243 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.4 O=C(Cl)CCCCl C18875 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.4 O=C([O-])CNCO S17161 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.6 CCCCCCBr S19038 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.5 CCCC(N)CC(=O)O A14453 [0,1,0,0,0,0|2,0,0]=3 13 B8R0.6 CCCCC\C(N)=N/O H14018 [0,1,0,0,0,0|2,0,1]=4 14 B8R0.7 CC(=O)OCCOCCl A15221 [0,1,0,0,0,0|1,0,0]=2 15 B8R0.7 CCCCCCC(=N)N H13000 [0,1,0,0,0,0|3,0,0]=4 16 B8R0.7 CCCCCC[C@H](C)O O2182 [0,1,0,0,0,0|1,0,2]=4 17 B8R0.8 CCCCC(C)C(=O)Cl M12954 [0,1,0,0,0,0|2,0,0]=3 18 B8R0.8 CSCC[C@@H](N)C(=O)O M6093 [0,1,0,0,0,0|3,0,0]=4 19 B8R0.8 NCCC[C@@H](N)C(=O)O O11124 [0,1,0,0,0,0|3,0,0]=4 20 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [0,1,0,0,0,0|3,0,0]=4 21 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [0,1,0,0,0,0|3,0,0]=4 22 B8R0.8 NCCC[C@H](N)C(=O)O O2148 [0,1,0,0,0,0|3,0,0]=4 23 B8R0.8 [C@@H](N)(CCSC)C(=O)O M1841 [0,1,0,0,0,0|3,0,0]=4 24 B8R0.9 CC(C)OCC(O)CN A13250 [0,1,0,0,0,0|2,0,1]=4 25 B8R1.1 O=C1CC[C@@H](CBr)N1 B12676 [0,0,0,1,0,0|3,0,0]=4 26 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,0,0,1,0,0|3,0,0]=4 27 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,0,0,1,0,0|3,0,0]=4 28 B8R1.7 N=C(N)C1CCCC1 C13017 [0,0,0,1,0,0|3,0,0]=4 29 B8R1.7 N=C(N)N1CCCC1 P13915 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.7 NC(=O)[C@@H]1CCCN1 P2995 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.7 O=C(O)C1CCCN1 P6294 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.7 O=C(O)C1CCNC1 P12835 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.7 O=C(O)C1CCOC1 T15197 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.7 O=C(O)[C@@H]1CCCO1 T3062 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [0,0,0,1,0,0|3,0,0]=4 36 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [0,0,0,1,0,0|3,0,0]=4 37 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [0,0,0,1,0,0|3,0,0]=4 38 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [0,0,0,1,0,0|3,0,0]=4 39 B8R1.43 NCC1CC1C(=O)O A12911 [0,0,0,1,0,0|3,0,0]=4 40 B5R0.1 CCCC(=O)O B18853 [2,0,0,0,0,0|1,0,0]=3 41 B5R0.1 CCC[C@H](C)O P4807 [2,0,0,0,0,0|0,0,2]=4 42 B5R0.1 CNCC(=O)O S18803 [2,0,0,0,0,0|2,0,0]=4 43 B5R0.2 CNCCCN M14932 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.2 CCC(N)CC(=O)O A14449 [1,1,0,0,0,0|1,0,0]=3 45 B7R0.2 CCC(N)CC(=O)O A18198 [1,1,0,0,0,0|1,0,0]=3 46 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [1,1,0,0,0,0|1,0,0]=3 47 B7R0.2 CC[C@H](C)CC(=O)O M13871 [1,1,0,0,0,0|1,0,0]=3 48 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [1,1,0,0,0,0|2,0,0]=4 49 B7R0.2 N[C@H](CO)CC(=O)O A12916 [1,1,0,0,0,0|2,0,0]=4 50 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [1,1,0,0,0,0|2,0,0]=4 51 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [1,1,0,0,0,0|2,0,0]=4 52 B7R0.3 CCCCC(O)CN A13447 [1,1,0,0,0,0|0,0,2]=4 53 B7R0.3 CCCC\C(N)=N/O H14021 [1,1,0,0,0,0|1,0,1]=4 54 B7R0.5 CCCC(N)C(=O)O N4933 [1,1,0,0,0,0|1,0,0]=3 55 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [1,1,0,0,0,0|1,0,0]=3 56 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,1,0,0,0,0|1,0,0]=3 57 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,1,0,0,0,0|1,0,0]=3 58 B7R0.5 NCCC(N)C(=O)O D14772 [1,1,0,0,0,0|2,0,0]=4 59 B7R0.5 NCCC(O)C(=O)O H6206 [1,1,0,0,0,0|2,0,0]=4 60 B7R0.5 NCCC(O)C(=O)O H6206 [1,1,0,0,0,0|2,0,0]=4 61 B7R0.5 NCC[C@H](O)C(=O)O A7207 [1,1,0,0,0,0|2,0,0]=4 62 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [1,1,0,0,0,0|2,0,0]=4 63 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,1,0,0,0,0|2,0,0]=4 64 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,1,0,0,0,0|2,0,0]=4 65 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [1,1,0,0,0,0|2,0,0]=4 66 B7R0.6 CC(=O)CNC(C)=O O12675 [1,1,0,0,0,0|1,0,1]=4 67 B7R0.6 C[C@H](O)CC[C@H](C)O H5146 [1,1,0,0,0,0|0,0,2]=4 68 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18230 [0,2,0,0,0,0|2,0,0]=4 69 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18231 [0,2,0,0,0,0|2,0,0]=4 70 B9R0.8 COC(=O)[C@@H](N)CCSC M5535 [0,2,0,0,0,0|2,0,0]=4 71 B9R0.46 CCCCOCC(O)CN A13314 [0,2,0,0,0,0|0,0,2]=4 72 B9R0.47 NCCCCC(N)C(=O)O L0399 [0,2,0,0,0,0|2,0,0]=4 73 B9R0.47 NCCCC[C@@H](N)C(=O)O H8309 [0,2,0,0,0,0|2,0,0]=4 74 B9R0.47 NCCCC[C@H](N)C(=O)O L1919 [0,2,0,0,0,0|2,0,0]=4 75 B9R0.47 NCCCC[C@H](N)C(=O)O L1919 [0,2,0,0,0,0|2,0,0]=4 76 B9R0.47 NCCCC[C@H](N)C(=O)O L6200 [0,2,0,0,0,0|2,0,0]=4 77 B9R0.47 NCCCC[C@H](N)C(=O)O L6279 [0,2,0,0,0,0|2,0,0]=4 78 B9R0.47 NCCCC[C@H](N)C(=O)O L6356 [0,2,0,0,0,0|2,0,0]=4 79 B9R0.13 CCCCC(CC)C(=O)[O-] S7723 [0,2,0,0,0,0|2,0,0]=4 80 B9R0.43 CCC(CO)CCC(C)=O H11451 [0,2,0,0,0,0|1,0,0]=3 81 B9R0.64 CC(C)(CO)COC(N)=O C17002 [0,2,0,0,0,0|2,0,0]=4 82 B7R1.2 O=C1CCC(=O)C1 C13983 [1,0,0,1,0,0|1,0,1]=4 83 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [1,0,0,1,0,0|1,0,0]=3 84 B7R1.2 O=C1C[C@H](O)CN1 H2610 [1,0,0,1,0,0|2,0,0]=4 85 B7R1.2 O=C1C[C@H](O)CN1 H2610 [1,0,0,1,0,0|2,0,0]=4 86 B7R1.2 O=C1C[C@H](O)CO1 H2611 [1,0,0,1,0,0|1,0,0]=3 87 B7R1.3 CC1CCCCN1 M6451 [1,0,0,1,0,0|1,0,1]=4 88 B7R1.3 CN1CCCCC1 M3042 [1,0,0,1,0,0|2,0,0]=4 89 B7R1.3 C[C@H]1CCCCN1 M3041 [1,0,0,1,0,0|1,0,1]=4 90 B7R1.3 NN1CCCCC1 A3686 [1,0,0,1,0,0|2,0,0]=4 91 B7R1.3 O=C1C=CCCC1 C17765 [1,0,0,1,0,0|0,0,2]=4 92 B7R1.3 O=C1CCNCC1 P3649 [1,0,0,1,0,0|1,0,0]=3 93 B7R1.3 O=C1CCNCC1 P7276 [1,0,0,1,0,0|1,0,0]=3 94 B7R1.3 O=C1CCOCC1 T11055 [1,0,0,1,0,0|1,0,0]=3 95 B7R1.3 O=C1CNCCN1 P12440 [1,0,0,1,0,0|2,0,0]=4 96 B7R1.18 N=C(N)C1CCC1 C13015 [1,0,0,1,0,0|2,0,0]=4 97 B7R1.18 O=C(O)C1CCN1 A19377 [1,0,0,1,0,0|2,0,0]=4 98 B7R1.18 O=C(O)C1CNC1 A18761 [1,0,0,1,0,0|2,0,0]=4 99 B7R1.18 O=C(O)C1CNC1 A3585 [1,0,0,1,0,0|2,0,0]=4 100 B7R1.18 O=C(O)C1CNC1 A3585 [1,0,0,1,0,0|2,0,0]=4 101 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [1,0,0,1,0,0|2,0,0]=4 102 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [1,0,0,1,0,0|2,0,0]=4 103 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [1,0,0,1,0,0|2,0,0]=4 104 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [1,0,0,1,0,0|2,0,0]=4 105 B7R1.20 O=C(O)CC1CC1 C2235 [1,0,0,1,0,0|1,0,0]=3 106 B7R1.4 C=C1CCOC1=O M11697 [1,0,0,1,0,0|0,0,2]=4 107 B7R1.4 CC1OCCC1=O M5424 [1,0,0,1,0,0|2,0,0]=4 108 B7R1.4 CC1OCCC1S T12619 [1,0,0,1,0,0|1,0,1]=4 109 B7R1.4 O=C1OCCC1Br B11067 [1,0,0,1,0,0|1,0,0]=3 110 B9R1.13 CC(=O)N[C@H]1CCNC1 A18034 [0,1,0,1,0,0|1,0,0]=3 111 B9R1.13 O=C(O)CC1CCCN1 P4464 [0,1,0,1,0,0|2,0,0]=4 112 B9R1.13 O=C(O)C[C@@H]1CCCN1 H17104 [0,1,0,1,0,0|2,0,0]=4 113 B9R1.13 O=C(O)C[C@H]1CCNC1 P14085 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.41 CC1CNCC1C(=O)O M13281 [0,1,0,1,0,0|2,0,0]=4 115 B9R1.41 NC1CCCC1C(=O)O A14514 [0,1,0,1,0,0|2,0,0]=4 116 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O A3768 [0,1,0,1,0,0|2,0,0]=4 117 B9R1.1 O=C1CO[C@@H](CO)CN1 H16874 [0,1,0,1,0,0|2,0,0]=4 118 B9R1.5 N[C@H]1CCCCNC1=O A0101 [0,1,0,1,0,0|1,0,0]=3 119 B9R1.11 COC(=O)[C@@H]1CCCN1 P7690 [0,1,0,1,0,0|2,0,0]=4 120 B9R1.11 COC(=O)[C@H]1CCCN1 P7691 [0,1,0,1,0,0|2,0,0]=4 121 B9R1.6 CC(=O)N1CCNCC1 A12427 [0,1,0,1,0,0|1,0,0]=3 122 B9R1.6 CC(=O)N1CCOCC1 A1047 [0,1,0,1,0,0|1,0,0]=3 123 B9R1.6 NC(=O)C1CCCCN1 P11625 [0,1,0,1,0,0|2,0,0]=4 124 B9R1.6 NC(=O)C1CCCNC1 P11626 [0,1,0,1,0,0|2,0,0]=4 125 B9R1.6 NC(=O)C1CCNCC1 P11627 [0,1,0,1,0,0|2,0,0]=4 126 B9R1.6 O=C(O)C1=CCCCO1 D16194 [0,1,0,1,0,0|1,0,1]=4 127 B9R1.6 O=C(O)C1CCCCC1 C18818 [0,1,0,1,0,0|2,0,0]=4 128 B9R1.6 O=C(O)C1CCCCN1 P3033 [0,1,0,1,0,0|2,0,0]=4 129 B9R1.6 O=C(O)C1CCCCN1 P3033 [0,1,0,1,0,0|2,0,0]=4 130 B9R1.6 O=C(O)C1CCCCN1 P4996 [0,1,0,1,0,0|2,0,0]=4 131 B9R1.6 O=C(O)C1CCCNC1 P4047 [0,1,0,1,0,0|2,0,0]=4 132 B9R1.6 O=C(O)C1CCNCC1 P1046 [0,1,0,1,0,0|2,0,0]=4 133 B9R1.6 O=C(O)C1CCOCC1 T11054 [0,1,0,1,0,0|2,0,0]=4 134 B9R1.6 O=C(O)C1CNCCO1 M14076 [0,1,0,1,0,0|2,0,0]=4 135 B9R1.6 O=C(O)[C@@H]1CCCCN1 L6054 [0,1,0,1,0,0|2,0,0]=4 136 B9R1.6 O=C(O)[C@@H]1CCCCN1 L6054 [0,1,0,1,0,0|2,0,0]=4 137 B9R1.6 O=C(O)[C@@H]1CCCNC1 P7231 [0,1,0,1,0,0|2,0,0]=4 138 B9R1.6 O=C(O)[C@H]1CCCNC1 P7232 [0,1,0,1,0,0|2,0,0]=4 139 B9R1.35 CC(C)[C@@H]1COC(=O)N1 I5890 [0,1,0,1,0,0|1,0,0]=3 140 B9R1.35 CC(C)[C@H]1COC(=O)N1 I2202 [0,1,0,1,0,0|1,0,0]=3 141 B9R1.112 N[C@@H](CC1CC1)C(=O)O L11123 [0,1,0,1,0,0|2,0,0]=4 142 B9R1.163 NC(=O)C1(N)CCCC1 A3466 [0,1,0,1,0,0|2,0,0]=4 143 B9R1.163 NC1(C(=O)O)CCCC1 A12495 [0,1,0,1,0,0|2,0,0]=4 144 B9R2.7 O=C1NC2CCCC12 A12948 [0,0,0,2,0,0|1,0,0]=3