0 B8R0.7 CC(=O)OCCOCCl A15221 [0,0,0,0,0,0|3,0,0]=3 1 B8R0.7 CCCCCCC(=N)N H13000 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.7 CCCCCC[C@H](C)O O2182 [0,0,0,0,0,0|0,0,2]=2 3 B7R0.1 C=CCCCOCCl C12942 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.4 CC(=O)CCCCCl C18888 [1,0,0,0,0,0|1,0,0]=2 5 B7R0.4 CCCCCC(=N)N H14019 [1,0,0,0,0,0|2,0,0]=3 6 B7R0.4 CCOCCC(=N)N E14098 [1,0,0,0,0,0|3,0,0]=4 7 B7R0.4 N=C(N)CCCCCl C16515 [1,0,0,0,0,0|3,0,0]=4 8 B7R0.4 O=C(Cl)CCCCBr B9001 [1,0,0,0,0,0|2,0,0]=3 9 B9R0.2 CCCCCCCC(=N)N O13890 [0,1,0,0,0,0|2,0,0]=3 10 B9R0.46 CCCCCC\C(N)=N\O H12999 [0,1,0,0,0,0|1,0,1]=3 11 B9R0.46 CCCCOCC(O)CN A13314 [0,1,0,0,0,0|1,0,2]=4 12 B9R0.47 NCCCCC(N)C(=O)O L0399 [0,1,0,0,0,0|2,0,0]=3 13 B9R0.47 NCCCC[C@@H](N)C(=O)O H8309 [0,1,0,0,0,0|2,0,0]=3 14 B9R0.47 NCCCC[C@H](N)C(=O)O L1919 [0,1,0,0,0,0|2,0,0]=3 15 B9R0.47 NCCCC[C@H](N)C(=O)O L1919 [0,1,0,0,0,0|2,0,0]=3 16 B9R0.47 NCCCC[C@H](N)C(=O)O L6200 [0,1,0,0,0,0|2,0,0]=3 17 B9R0.47 NCCCC[C@H](N)C(=O)O L6279 [0,1,0,0,0,0|2,0,0]=3 18 B9R0.47 NCCCC[C@H](N)C(=O)O L6356 [0,1,0,0,0,0|2,0,0]=3 19 B9R0.47 N[C@@H](CSCCO)C(=O)O H7677 [0,1,0,0,0,0|3,0,0]=4 20 B9R0.47 N[C@H](CSCCO)C(=O)O A7678 [0,1,0,0,0,0|3,0,0]=4 21 B9R1.2 CCN1CCCC(O)C1 E3028 [0,0,0,1,0,0|1,0,2]=4 22 B9R1.2 CN1CCCC(CO)C1 H5357 [0,0,0,1,0,0|3,0,0]=4 23 B9R1.6 CC(=O)N1CCNCC1 A12427 [0,0,0,1,0,0|2,0,0]=3 24 B9R1.6 CC(=O)N1CCOCC1 A1047 [0,0,0,1,0,0|2,0,0]=3 25 B9R1.6 N=C(N)C1CCCCC1 C13019 [0,0,0,1,0,0|2,0,0]=3 26 B9R1.6 N=C(N)C1CCCCN1 P16906 [0,0,0,1,0,0|3,0,0]=4 27 B9R1.6 N=C(N)C1CCCNC1 P16907 [0,0,0,1,0,0|3,0,0]=4 28 B9R1.6 N=C(N)C1CCNCC1 P15947 [0,0,0,1,0,0|3,0,0]=4 29 B9R1.6 N=C(N)N1CCCCC1 P13916 [0,0,0,1,0,0|3,0,0]=4 30 B9R1.6 NC(=O)C1CCCCN1 P11625 [0,0,0,1,0,0|2,0,0]=3 31 B9R1.6 NC(=O)C1CCCNC1 P11626 [0,0,0,1,0,0|2,0,0]=3 32 B9R1.6 NC(=O)C1CCNCC1 P11627 [0,0,0,1,0,0|2,0,0]=3 33 B9R1.6 NC(=O)C1CNCCN1 P2073 [0,0,0,1,0,0|3,0,0]=4 34 B9R1.6 NC(=S)N1CCCCC1 P0658 [0,0,0,1,0,0|2,1,0]=4 35 B9R1.6 O=C(O)C1CC=CCC1 C3660 [0,0,0,1,0,0|1,0,2]=4 36 B9R1.6 O=C(O)C1CCCCC1 C18818 [0,0,0,1,0,0|1,0,0]=2 37 B9R1.6 O=C(O)C1CCCCN1 P3033 [0,0,0,1,0,0|2,0,0]=3 38 B9R1.6 O=C(O)C1CCCCN1 P3033 [0,0,0,1,0,0|2,0,0]=3 39 B9R1.6 O=C(O)C1CCCCN1 P4996 [0,0,0,1,0,0|2,0,0]=3 40 B9R1.6 O=C(O)C1CCCNC1 P4047 [0,0,0,1,0,0|2,0,0]=3 41 B9R1.6 O=C(O)C1CCNCC1 P1046 [0,0,0,1,0,0|2,0,0]=3 42 B9R1.6 O=C(O)C1CCOCC1 T11054 [0,0,0,1,0,0|2,0,0]=3 43 B9R1.6 O=C(O)C1CNCCN1 P0002 [0,0,0,1,0,0|3,0,0]=4 44 B9R1.6 O=C(O)C1CNCCO1 M14076 [0,0,0,1,0,0|3,0,0]=4 45 B9R1.6 O=C(O)C1CSCCN1 T12966 [0,0,0,1,0,0|3,0,0]=4 46 B9R1.6 O=C(O)[C@@H]1CCCCN1 L6054 [0,0,0,1,0,0|2,0,0]=3 47 B9R1.6 O=C(O)[C@@H]1CCCCN1 L6054 [0,0,0,1,0,0|2,0,0]=3 48 B9R1.6 O=C(O)[C@@H]1CCCNC1 P7231 [0,0,0,1,0,0|2,0,0]=3 49 B9R1.6 O=C(O)[C@@H]1CNCCN1 P1990 [0,0,0,1,0,0|3,0,0]=4 50 B9R1.6 O=C(O)[C@@H]1CNCCN1 S6059 [0,0,0,1,0,0|3,0,0]=4 51 B9R1.6 O=C(O)[C@@H]1COCCN1 M14113 [0,0,0,1,0,0|3,0,0]=4 52 B9R1.6 O=C(O)[C@@H]1CSCCN1 T16413 [0,0,0,1,0,0|3,0,0]=4 53 B9R1.6 O=C(O)[C@H]1CCCNC1 P7232 [0,0,0,1,0,0|2,0,0]=3 54 B9R1.6 O=C(O)[C@H]1CNCCN1 R6058 [0,0,0,1,0,0|3,0,0]=4 55 B9R1.6 O=C(O)[C@H]1CNCCN1 R6061 [0,0,0,1,0,0|3,0,0]=4 56 B9R1.7 NCC[C@H]1CC[C@@H](O)C1 A13699 [0,0,0,1,0,0|1,0,2]=4 57 B9R1.13 CC(=O)N[C@H]1CCNC1 A18034 [0,0,0,1,0,0|2,0,0]=3 58 B9R1.13 CN(C)CC1CCNC1 D17027 [0,0,0,1,0,0|3,0,0]=4 59 B9R1.13 N=C(N)CN1CCCC1 P16912 [0,0,0,1,0,0|3,0,0]=4 60 B9R1.13 O=C(O)CC1CCCN1 P4464 [0,0,0,1,0,0|2,0,0]=3 61 B9R1.13 O=C(O)C[C@@H]1CCCN1 H17104 [0,0,0,1,0,0|2,0,0]=3 62 B9R1.13 O=C(O)C[C@H]1CCNC1 P14085 [0,0,0,1,0,0|2,0,0]=3 63 B9R1.41 CC1CNCC1C(=O)O M13281 [0,0,0,1,0,0|2,0,0]=3 64 B9R1.41 NC1CCCC1C(=O)O A14514 [0,0,0,1,0,0|2,0,0]=3 65 B9R1.41 NC1CNCC1C(=O)O A13448 [0,0,0,1,0,0|3,0,0]=4 66 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O A3768 [0,0,0,1,0,0|2,0,0]=3 67 B6R0.6 CCCCCCBr S19038 [2,0,0,0,0,0|1,0,0]=3 68 B6R0.4 NCCCC(=O)O A19243 [2,0,0,0,0,0|2,0,0]=4 69 B6R0.4 O=C(Cl)CCCCl C18875 [2,0,0,0,0,0|2,0,0]=4 70 B8R0.4 CCCCCC#CCBr B8552 [1,1,0,0,0,0|0,0,2]=4 71 B8R0.5 CCCC(N)CC(=O)O A14453 [1,1,0,0,0,0|1,0,0]=3 72 B8R0.8 CCCCC(C)C(=O)Cl M12954 [1,1,0,0,0,0|1,0,0]=3 73 B8R0.8 CSCC[C@@H](N)C(=O)O M6093 [1,1,0,0,0,0|2,0,0]=4 74 B8R0.8 NCCC[C@@H](N)C(=O)O O11124 [1,1,0,0,0,0|2,0,0]=4 75 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [1,1,0,0,0,0|2,0,0]=4 76 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [1,1,0,0,0,0|2,0,0]=4 77 B8R0.8 NCCC[C@H](N)C(=O)O O2148 [1,1,0,0,0,0|2,0,0]=4 78 B8R0.8 [C@@H](N)(CCSC)C(=O)O M1841 [1,1,0,0,0,0|2,0,0]=4 79 B10R0.3 C=C(C)CCC[C@H](C)CCO R1283 [0,2,0,0,0,0|1,0,0]=3 80 B10R0.4 CCCCCCCCC(=N)N N13879 [0,2,0,0,0,0|2,0,0]=4 81 B10R0.4 CCCCCCCNC(N)=S H8001 [0,2,0,0,0,0|1,1,0]=4 82 B10R0.4 O=C(O)CCCCCCCBr B3812 [0,2,0,0,0,0|1,0,0]=3 83 B10R0.75 CCCCSC[C@@H](N)C(=O)O A8104 [0,2,0,0,0,0|1,0,0]=3 84 B10R0.75 CCCCSC[C@H](N)C(=O)O A8103 [0,2,0,0,0,0|1,0,0]=3 85 B8R1.2 BrCC1CCCCC1 B12603 [1,0,0,1,0,0|1,0,1]=4 86 B8R1.2 CCC1CCCCN1 E3360 [1,0,0,1,0,0|1,0,1]=4 87 B8R1.2 CCC1CNCCN1 E5557 [1,0,0,1,0,0|2,0,0]=4 88 B8R1.2 CCC1CNCCO1 E17046 [1,0,0,1,0,0|2,0,0]=4 89 B8R1.2 CNC1CCCCC1 M18798 [1,0,0,1,0,0|1,0,0]=3 90 B8R1.2 CNC1CCCNC1 M8469 [1,0,0,1,0,0|2,0,0]=4 91 B8R1.2 COC1CCCNC1 M14733 [1,0,0,1,0,0|2,0,0]=4 92 B8R1.2 NCC1CCCNC1 A18064 [1,0,0,1,0,0|2,0,0]=4 93 B8R1.2 NCC1CCCNC1 A1819 [1,0,0,1,0,0|2,0,0]=4 94 B8R1.2 OCC1CCCNC1 P11620 [1,0,0,1,0,0|2,0,0]=4 95 B8R1.5 CC1CCCCC1N M11246 [1,0,0,1,0,0|1,0,1]=4 96 B8R1.5 CC1CNCCC1=O M11274 [1,0,0,1,0,0|1,0,0]=3 97 B8R1.5 CC1CNCCC1=O M19160 [1,0,0,1,0,0|1,0,0]=3 98 B8R1.5 CC1NCCNC1=O M17109 [1,0,0,1,0,0|2,0,0]=4 99 B8R1.5 N[C@H]1CCCNC1=O A18130 [1,0,0,1,0,0|2,0,0]=4 100 B8R1.8 CCCC1CCCN1 P17208 [1,0,0,1,0,0|1,0,1]=4 101 B8R1.8 CNCC1CCNC1 M17103 [1,0,0,1,0,0|2,0,0]=4 102 B8R1.11 CN1CCC[C@H]1CO M11607 [1,0,0,1,0,0|2,0,0]=4 103 B8R1.11 N#CC1CCCC1=O C17014 [1,0,0,1,0,0|1,0,1]=4 104 B8R1.22 CN1CCCNCC1 M3447 [1,0,0,1,0,0|2,0,0]=4 105 B8R1.22 NC1CCCCNC1 A18228 [1,0,0,1,0,0|2,0,0]=4 106 B8R1.36 CCCNCC1CC1 P2232 [1,0,0,1,0,0|1,0,1]=4 107 B8R1.1 O=C1CC[C@@H](CBr)N1 B12676 [1,0,0,1,0,0|2,0,0]=4 108 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [1,0,0,1,0,0|2,0,0]=4 109 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [1,0,0,1,0,0|2,0,0]=4 110 B8R1.7 N=C(N)C1CCCC1 C13017 [1,0,0,1,0,0|2,0,0]=4 111 B8R1.7 NC(=O)[C@@H]1CCCN1 P2995 [1,0,0,1,0,0|2,0,0]=4 112 B8R1.7 O=C(O)C1CCCN1 P6294 [1,0,0,1,0,0|2,0,0]=4 113 B8R1.7 O=C(O)C1CCNC1 P12835 [1,0,0,1,0,0|2,0,0]=4 114 B8R1.7 O=C(O)C1CCOC1 T15197 [1,0,0,1,0,0|2,0,0]=4 115 B8R1.7 O=C(O)[C@@H]1CCCO1 T3062 [1,0,0,1,0,0|2,0,0]=4 116 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,1,0,0|2,0,0]=4 117 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,1,0,0|2,0,0]=4 118 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,1,0,0|2,0,0]=4 119 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,1,0,0|2,0,0]=4 120 B8R1.43 NCC1CC1C(=O)O A12911 [1,0,0,1,0,0|2,0,0]=4 121 B10R1.13 CN1CCC(C(=O)O)CC1 M5365 [0,1,0,1,0,0|2,0,0]=4 122 B10R1.13 NC1CCC(C(=O)O)CC1 A15458 [0,1,0,1,0,0|1,0,0]=3 123 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18113 [0,1,0,1,0,0|1,0,0]=3 124 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18113 [0,1,0,1,0,0|1,0,0]=3 125 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18114 [0,1,0,1,0,0|1,0,0]=3 126 B10R1.13 O=C(O)C1CCC(O)CC1 H0233 [0,1,0,1,0,0|1,0,0]=3 127 B10R1.54 CC1CCC(CC(=O)O)N1 M4466 [0,1,0,1,0,0|1,0,0]=3 128 B10R1.54 N[C@@H]1CCN(CC(=O)O)C1 A15431 [0,1,0,1,0,0|2,0,0]=4 129 B10R1.54 O=C(O)CN1CC[C@H](O)C1 H14365 [0,1,0,1,0,0|2,0,0]=4 130 B10R1.10 NCCN1CCNC(=O)C1 A15432 [0,1,0,1,0,0|2,0,0]=4 131 B10R1.18 CC(=O)NC1CCCNC1 P12456 [0,1,0,1,0,0|1,0,0]=3 132 B10R1.18 CC(=O)NC1CCNCC1 P12451 [0,1,0,1,0,0|1,0,0]=3 133 B10R1.18 CC(=O)OC1CCNCC1 A15520 [0,1,0,1,0,0|1,0,0]=3 134 B10R1.18 N=C(N)CC1CCCCC1 C16843 [0,1,0,1,0,0|2,0,0]=4 135 B10R1.18 O=C(O)CC1CCCCN1 P14979 [0,1,0,1,0,0|1,0,0]=3 136 B10R1.18 O=C(O)CC1CCCNC1 P15959 [0,1,0,1,0,0|1,0,0]=3 137 B10R1.18 O=C(O)CC1CCNCC1 P4467 [0,1,0,1,0,0|1,0,0]=3 138 B10R1.18 O=C(O)CC1CNCCO1 M13320 [0,1,0,1,0,0|2,0,0]=4 139 B10R1.18 O=C(O)CN1CCNCC1 P16652 [0,1,0,1,0,0|2,0,0]=4 140 B10R1.39 O=C(O)C1CNCC1CO H14025 [0,1,0,1,0,0|2,0,0]=4 141 B10R1.61 CC(=O)N1CCCCC1=O A17996 [0,1,0,1,0,0|1,0,1]=4 142 B10R1.61 CC1CNCCC1C(=O)O M12883 [0,1,0,1,0,0|1,0,0]=3 143 B10R1.61 CN1CCCCC1C(=N)N M16883 [0,1,0,1,0,0|2,0,0]=4 144 B10R1.61 CN1CCNCC1C(=O)O M19106 [0,1,0,1,0,0|2,0,0]=4 145 B10R1.61 CN1CCNCC1C(=O)O M19106 [0,1,0,1,0,0|2,0,0]=4 146 B10R1.61 NC1CCCCC1C(=O)O A12769 [0,1,0,1,0,0|1,0,0]=3 147 B10R1.64 CC1CCCC1CC(=O)O M13870 [0,1,0,1,0,0|1,0,0]=3 148 B10R1.64 NC1CCCC1CC(=O)O A12909 [0,1,0,1,0,0|1,0,0]=3 149 B10R1.66 N=C(N)CCN1CCCC1 P16909 [0,1,0,1,0,0|2,0,0]=4 150 B10R1.66 O=C(Cl)CCC1CCCC1 C0248 [0,1,0,1,0,0|1,0,0]=3 151 B10R1.348 N=C(N)C1CCCCCC1 C13745 [0,1,0,1,0,0|2,0,0]=4 152 B10R1.266 NC(CC(=O)O)C1CCC1 A15248 [0,1,0,1,0,0|1,0,0]=3 153 B10R1.266 NC(CC(=O)O)C1CCC1 A15422 [0,1,0,1,0,0|1,0,0]=3 154 B10R1.15 COC(=O)C1CCCCN1 M11624 [0,1,0,1,0,0|1,0,0]=3 155 B10R1.15 COC(=O)C1CCCNC1 P15955 [0,1,0,1,0,0|1,0,0]=3 156 B10R1.15 COC(=O)C1CCNCC1 M11619 [0,1,0,1,0,0|1,0,0]=3 157 B10R1.15 COC(=O)C1CCNCC1 M11619 [0,1,0,1,0,0|1,0,0]=3 158 B10R1.15 COC(=O)C1CNCCN1 P11655 [0,1,0,1,0,0|2,0,0]=4 159 B10R1.15 COC(=O)C1CNCCN1 P17147 [0,1,0,1,0,0|2,0,0]=4 160 B10R1.15 COC(=O)C1CNCCN1 P17147 [0,1,0,1,0,0|2,0,0]=4 161 B10R1.15 COC(=O)C1COCCN1 M13385 [0,1,0,1,0,0|2,0,0]=4 162 B10R1.15 COC(=O)[C@H]1CCCNC1 M10946 [0,1,0,1,0,0|1,0,0]=3 163 B10R1.15 COC(=O)[C@H]1CCCNC1 M18788 [0,1,0,1,0,0|1,0,0]=3 164 B10R1.15 COC(=O)[C@H]1CCCNC1 M18788 [0,1,0,1,0,0|1,0,0]=3 165 B10R1.15 COC(=O)[C@H]1COCCN1 M13391 [0,1,0,1,0,0|2,0,0]=4 166 B10R1.15 N[C@@H](CO)C1CCCCC1 A15411 [0,1,0,1,0,0|1,0,1]=4 167 B10R1.15 O=C(CBr)N1CCSCC1 B4458 [0,1,0,1,0,0|2,0,0]=4 168 B10R1.15 O=C(CCl)N1CCOCC1 C7604 [0,1,0,1,0,0|2,0,0]=4 169 B10R1.275 CN1CCCC[C@H](N)C1=O A15399 [0,1,0,1,0,0|2,0,0]=4 170 B10R1.23 NC(C(=O)O)C1CCNC1 A15415 [0,1,0,1,0,0|2,0,0]=4 171 B10R1.23 NC(C(=O)O)C1CCOC1 A15398 [0,1,0,1,0,0|2,0,0]=4 172 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 A15405 [0,1,0,1,0,0|1,0,0]=3 173 B10R1.113 CC1CCCC(C(=O)O)N1 M7284 [0,1,0,1,0,0|1,0,0]=3 174 B10R1.113 O=C(O)C1CNCC(O)C1 H13087 [0,1,0,1,0,0|2,0,0]=4 175 B10R1.363 CC1(C(=O)O)CCCCN1 M12952 [0,1,0,1,0,0|2,0,0]=4 176 B10R1.363 N=C(N)C1(O)CCCCC1 H13782 [0,1,0,1,0,0|2,0,0]=4 177 B10R1.363 NC1(C(=O)O)CCNCC1 A13432 [0,1,0,1,0,0|2,0,0]=4 178 B10R1.363 NC1(C(=O)O)CCNCC1 A18167 [0,1,0,1,0,0|2,0,0]=4 179 B10R1.363 NC1(C(=O)O)CCOCC1 A15423 [0,1,0,1,0,0|2,0,0]=4 180 B10R1.363 NC1(C(=O)O)CCSCC1 A15988 [0,1,0,1,0,0|2,0,0]=4 181 B10R1.363 O=C(O)C1(O)CCCCC1 H14842 [0,1,0,1,0,0|1,0,0]=3 182 B10R1.363 O=C(O)C1(O)CCCCC1 H14842 [0,1,0,1,0,0|1,0,0]=3 183 B10R1.128 CC1(C)CNCC1C(=O)O D13757 [0,1,0,1,0,0|2,0,0]=4 184 B10R1.128 C[N+]1(C)CCCC1C(=O)[O-] C8191 [0,1,0,1,0,0|2,0,0]=4 185 B10R1.128 C[N+]1(C)CCCC1C(=O)[O-] C8191 [0,1,0,1,0,0|2,0,0]=4 186 B10R2.62 C12CCN(CC1)CC2=O Q5369 [0,0,0,2,0,0|1,0,0]=3 187 B10R2.71 O=C1CC2CCC(C1)N2 N14390 [0,0,0,2,0,0|1,0,0]=3 188 B10R2.71 O=C1CC2CCC(C1)N2 N14390 [0,0,0,2,0,0|1,0,0]=3 189 B10R2.2 NN1CC2CCCC2C1 A7556 [0,0,0,2,0,0|2,0,0]=4