0 B7R0.3 CCCCC(O)CN A13447 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.3 CCCC\C(N)=N/O H14021 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.3 CCOCC(O)CN A15120 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.3 COC(=O)\C=C\CBr M1565 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.3 COCC\C(N)=N/O H13784 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.3 CSCC[C@@H](N)CO M6155 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.3 CSCC[C@H](N)CO M6160 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.3 N\C(CCCBr)=N\O B13671 [0,0,0,0,0,0|4,0,0]=4 8 B6R0.1 C=CC(=O)CCC H17062 [1,0,0,0,0,0|0,0,2]=3 9 B6R0.1 CCCC(N)CO A18883 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.1 CCC\C(N)=N/O H14022 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.1 CCOC(=O)CN A14488 [1,0,0,0,0,0|2,0,0]=3 12 B6R0.1 CNCC(=O)OC M5408 [1,0,0,0,0,0|2,0,0]=3 13 B6R0.1 [C-]#[N+]CC(=O)OC M14376 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 CCCCB(O)O B0514 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.4 CN(C)CCCN D2364 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.4 COCCC(=N)N M13848 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.4 NCCCC(=O)O A19243 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.4 O=C(Cl)CCCCl C18875 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.4 O=C([O-])CNCO S17161 [1,0,0,0,0,0|3,0,0]=4 20 B6R0.6 CCCCCCBr S19038 [1,0,0,0,0,0|1,0,1]=3 21 B8R0.1 CCOC(=O)\C=C\CBr E1566 [0,1,0,0,0,0|1,0,2]=4 22 B8R0.3 COC(=O)C(Br)CCBr M18995 [0,1,0,0,0,0|2,0,0]=3 23 B8R0.3 COC(=O)C(Br)CCBr M18995 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.3 COC(=O)C(N)CCBr M13176 [0,1,0,0,0,0|2,0,0]=3 25 B8R0.3 COC(=O)[C@@H](N)CCBr M13187 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.6 CCCCC\C(N)=N/O H14018 [0,1,0,0,0,0|3,0,0]=4 27 B8R0.9 NCC(=O)CCC(=O)O A4094 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.9 NCC(=O)CCC(=O)O A4094 [0,1,0,0,0,0|2,0,1]=4 29 B8R1.1 CCC1=NC(C)CN1 E1868 [0,0,0,1,0,0|2,0,0]=3 30 B8R1.1 O=C1CC[C@@H](CBr)N1 B12676 [0,0,0,1,0,0|2,0,0]=3 31 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,0,0,1,0,0|2,0,0]=3 32 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,0,0,1,0,0|2,0,0]=3 33 B8R1.2 BrCC1CCCCC1 B12603 [0,0,0,1,0,0|2,0,1]=4 34 B8R1.2 CCC1CCCCN1 E3360 [0,0,0,1,0,0|1,0,1]=3 35 B8R1.2 CCC1CNCCN1 E5557 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.2 CCC1CNCCO1 E17046 [0,0,0,1,0,0|1,0,2]=4 37 B8R1.2 CNC1CCCCC1 M18798 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.2 ClCN1CCCCC1 C5727 [0,0,0,1,0,0|3,0,0]=4 39 B8R1.2 NCC1CCCCN1 A4969 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.2 OCC1CCCCN1 P11278 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.3 CN1CCC(=O)CC1 M3185 [0,0,0,1,0,0|1,0,0]=2 42 B8R1.3 CN1CCC(N)CC1 A7280 [0,0,0,1,0,0|2,0,1]=4 43 B8R1.3 CN1CCC(O)CC1 M3416 [0,0,0,1,0,0|1,0,2]=4 44 B8R1.3 CN1CCN(N)CC1 A0739 [0,0,0,1,0,0|3,0,0]=4 45 B8R1.3 C[C@H]1CC[C@H](N)CC1 M17931 [0,0,0,1,0,0|1,0,1]=3 46 B8R1.3 C[C@H]1CC[C@H](N)CC1 M6135 [0,0,0,1,0,0|1,0,1]=3 47 B8R1.3 NC1CCC(O)CC1 A0964 [0,0,0,1,0,0|1,0,2]=4 48 B8R1.3 N[C@H]1CC[C@H](O)CC1 A2772 [0,0,0,1,0,0|1,0,2]=4 49 B8R1.3 N[C@H]1CC[C@H](O)CC1 A2772 [0,0,0,1,0,0|1,0,2]=4 50 B8R1.3 O=C1CCC(O)CC1 H15821 [0,0,0,1,0,0|1,0,0]=2 51 B8R1.3 O=C1CC[C@H](O)CN1 H14910 [0,0,0,1,0,0|2,0,0]=3 52 B8R1.5 CC1CCCCC1N M11246 [0,0,0,1,0,0|1,0,1]=3 53 B8R1.5 CC1CNCCC1=O M11274 [0,0,0,1,0,0|1,0,0]=2 54 B8R1.5 CC1CNCCC1=O M19160 [0,0,0,1,0,0|1,0,0]=2 55 B8R1.5 CC1NCCNC1=O M17109 [0,0,0,1,0,0|2,0,0]=3 56 B8R1.5 N[C@@H]1CCCC[C@H]1N D4772 [0,0,0,1,0,0|2,0,1]=4 57 B8R1.5 N[C@H]1CCCC[C@@H]1N D4771 [0,0,0,1,0,0|2,0,1]=4 58 B8R1.5 N[C@H]1CCCNC1=O A18130 [0,0,0,1,0,0|2,0,0]=3 59 B8R1.5 [C@@H]1(N)CCCC[C@H]1N O5561 [0,0,0,1,0,0|2,0,1]=4 60 B8R1.5 [C@@H]1(N)CCCC[C@H]1N O5561 [0,0,0,1,0,0|2,0,1]=4 61 B8R1.22 CN1CCCNCC1 M3447 [0,0,0,1,0,0|3,0,0]=4 62 B8R1.22 NC1CCCCNC1 A18228 [0,0,0,1,0,0|2,0,1]=4 63 B8R1.38 COC(=O)C1CCN1 M19139 [0,0,0,1,0,0|2,0,0]=3 64 B8R1.38 N\C(=N/O)C1CCC1 H13014 [0,0,0,1,0,0|3,0,0]=4 65 B8R1.52 CCC1(O)CCCC1 E11709 [0,0,0,1,0,0|0,0,2]=3 66 B8R1.52 CCC1(O)CCCC1 E11709 [0,0,0,1,0,0|0,0,2]=3 67 B8R1.52 NC1(CO)CCCC1 A13348 [0,0,0,1,0,0|2,0,1]=4 68 B8R1.52 NCC1(O)CCCC1 A18984 [0,0,0,1,0,0|1,0,2]=4 69 B5R0.1 CCCC(=O)O B18853 [2,0,0,0,0,0|1,0,0]=3 70 B5R0.1 CCC[C@H](C)O P4807 [2,0,0,0,0,0|0,0,2]=4 71 B5R0.1 CNCC(=O)O S18803 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.2 CNCCCN M14932 [2,0,0,0,0,0|2,0,0]=4 73 B5R0.2 NCCCCO A18122 [2,0,0,0,0,0|2,0,0]=4 74 B5R0.2 OCCCCBr B18469 [2,0,0,0,0,0|2,0,0]=4 75 B5R0.3 COC(=O)CN G18901 [2,0,0,0,0,0|2,0,0]=4 76 B7R0.5 CCOC(=O)C(F)Br E1920 [1,1,0,0,0,0|2,0,0]=4 77 B7R0.5 CCOC(=O)C(F)F E5215 [1,1,0,0,0,0|2,0,0]=4 78 B7R0.7 COCC(=O)COC D12730 [1,1,0,0,0,0|1,0,0]=3 79 B7R0.7 [C-]#[N+]CC(=O)OCC E14341 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.10 COC(=O)[C@@H](N)CS C7887 [1,1,0,0,0,0|2,0,0]=4 81 B7R0.4 CC(=O)CCCCCl C18888 [1,1,0,0,0,0|0,0,0]=2 82 B7R0.4 CCCCCC(=N)N H14019 [1,1,0,0,0,0|2,0,0]=4 83 B7R0.4 CCOCCC(=N)N E14098 [1,1,0,0,0,0|2,0,0]=4 84 B7R0.4 N=C(N)CCCCCl C16515 [1,1,0,0,0,0|2,0,0]=4 85 B7R0.4 O=C(Cl)CCCCBr B9001 [1,1,0,0,0,0|1,0,0]=3 86 B7R0.6 CC(=O)CNC(C)=O O12675 [1,1,0,0,0,0|1,0,1]=4 87 B7R0.6 C[C@H](O)CC[C@H](C)O H5146 [1,1,0,0,0,0|0,0,2]=4 88 B9R0.8 COC(=O)[C@@H](N)CCSC M5535 [0,2,0,0,0,0|1,0,0]=3 89 B9R0.34 CCOC(=O)C[C@@H](O)CBr B7205 [0,2,0,0,0,0|1,0,0]=3 90 B9R0.34 CCOC(=O)C[C@@H](O)CCl E6788 [0,2,0,0,0,0|1,0,0]=3 91 B9R0.34 CCOC(=O)C[C@H](O)CBr B7204 [0,2,0,0,0,0|1,0,0]=3 92 B9R0.34 CCOC(=O)C[C@H](O)CCl C6789 [0,2,0,0,0,0|1,0,0]=3 93 B9R0.23 COC(=O)[C@@H](N)CC(C)C L5534 [0,2,0,0,0,0|1,0,0]=3 94 B9R0.23 COC(=O)[C@H](N)CC(C)C H8262 [0,2,0,0,0,0|1,0,0]=3 95 B9R0.7 CC(C)COC(=O)[C@H](C)Cl I7659 [0,2,0,0,0,0|1,0,0]=3 96 B9R0.13 CCCCC(CC)C(=O)[O-] S7723 [0,2,0,0,0,0|0,0,1]=3 97 B7R1.1 CCC1CCCN1 E15991 [1,0,0,1,0,0|1,0,1]=4 98 B7R1.2 O=C1CCC(=O)C1 C13983 [1,0,0,1,0,0|1,0,1]=4 99 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [1,0,0,1,0,0|2,0,0]=4 100 B7R1.2 O=C1C[C@H](O)CN1 H2610 [1,0,0,1,0,0|2,0,0]=4 101 B7R1.2 O=C1C[C@H](O)CN1 H2610 [1,0,0,1,0,0|2,0,0]=4 102 B7R1.2 O=C1C[C@H](O)CO1 H2611 [1,0,0,1,0,0|2,0,0]=4 103 B7R1.3 CN1CCCCC1 M3042 [1,0,0,1,0,0|2,0,0]=4 104 B7R1.3 NN1CCCCC1 A3686 [1,0,0,1,0,0|2,0,0]=4 105 B7R1.3 O=C1C=CCCC1 C17765 [1,0,0,1,0,0|0,0,2]=4 106 B7R1.3 O=C1CCNCC1 P3649 [1,0,0,1,0,0|1,0,0]=3 107 B7R1.3 O=C1CCNCC1 P7276 [1,0,0,1,0,0|1,0,0]=3 108 B7R1.3 O=C1CCOCC1 T11055 [1,0,0,1,0,0|1,0,0]=3 109 B7R1.3 O=C1CNCCN1 P12440 [1,0,0,1,0,0|2,0,0]=4 110 B7R1.4 CC1OCCC1=O M5424 [1,0,0,1,0,0|1,0,0]=3 111 B7R1.4 O=C1OCCC1Br B11067 [1,0,0,1,0,0|2,0,0]=4 112 B7R1.18 N=C(N)C1CCC1 C13015 [1,0,0,1,0,0|2,0,0]=4 113 B7R1.18 O=C(O)C1CCN1 A19377 [1,0,0,1,0,0|2,0,0]=4 114 B7R1.18 O=C(O)C1CNC1 A18761 [1,0,0,1,0,0|2,0,0]=4 115 B7R1.18 O=C(O)C1CNC1 A3585 [1,0,0,1,0,0|2,0,0]=4 116 B7R1.18 O=C(O)C1CNC1 A3585 [1,0,0,1,0,0|2,0,0]=4 117 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [1,0,0,1,0,0|2,0,0]=4 118 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [1,0,0,1,0,0|2,0,0]=4 119 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [1,0,0,1,0,0|2,0,0]=4 120 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [1,0,0,1,0,0|2,0,0]=4 121 B7R1.20 O=C(O)CC1CC1 C2235 [1,0,0,1,0,0|1,0,0]=3 122 B9R1.2 CCN1CCCC(O)C1 E3028 [0,1,0,1,0,0|2,0,0]=4 123 B9R1.7 NCC[C@H]1CC[C@@H](O)C1 A13699 [0,1,0,1,0,0|0,0,2]=4 124 B9R1.8 ClCCC1CCCCN1 C7479 [0,1,0,1,0,0|1,0,1]=4 125 B9R1.8 ClCCN1CCCCC1 C8353 [0,1,0,1,0,0|2,0,0]=4 126 B9R1.8 N#CCC1=CCCCC1 C3851 [0,1,0,1,0,0|1,0,1]=4 127 B9R1.8 NCCC1=CCCCC1 C3468 [0,1,0,1,0,0|1,0,0]=3 128 B9R1.8 NCCC1CCCCN1 A13370 [0,1,0,1,0,0|1,0,1]=4 129 B9R1.8 OCCC1CCCCN1 P6153 [0,1,0,1,0,0|1,0,1]=4 130 B9R1.12 CCCCC1CCCN1 B15289 [0,1,0,1,0,0|1,0,1]=4 131 B9R1.15 CCC1NCCNC1=O E15728 [0,1,0,1,0,0|2,0,0]=4 132 B9R1.27 CCC1=C(C)CNC1=O E5392 [0,1,0,1,0,0|1,0,1]=4 133 B9R1.27 CCC1C(=O)NCC1C E17699 [0,1,0,1,0,0|1,0,0]=3 134 B9R1.73 CCOC(=O)C1CNC1 A19137 [0,1,0,1,0,0|1,0,0]=3 135 B9R1.3 CC1C(=O)CCCC1=O D3659 [0,1,0,1,0,0|0,0,1]=3 136 B9R1.5 N[C@H]1CCCCNC1=O A0101 [0,1,0,1,0,0|1,0,0]=3 137 B9R1.11 COC(=O)C1CC=CC1 M13309 [0,1,0,1,0,0|1,0,1]=4 138 B9R1.11 COC(=O)[C@@H]1CCCN1 P7690 [0,1,0,1,0,0|1,0,0]=3 139 B9R1.11 COC(=O)[C@H]1CCCN1 P7691 [0,1,0,1,0,0|1,0,0]=3 140 B9R1.88 COC(=O)[C@H]1O[C@@H]1CO M6398 [0,1,0,1,0,0|2,0,0]=4 141 B9R1.101 COC(=O)[C@@H](N)C1CC1 A15419 [0,1,0,1,0,0|1,0,0]=3 142 B9R1.132 CCC1=C(O)C(=O)CC1 E13443 [0,1,0,1,0,0|0,0,2]=4 143 B9R1.186 COC(=O)C1(N)CCC1 A12907 [0,1,0,1,0,0|1,0,0]=3 144 B9R1.1 CN1CCC(CO)CC1 M7329 [0,1,0,1,0,0|2,0,0]=4 145 B9R1.1 O=C1CO[C@@H](CO)CN1 H16874 [0,1,0,1,0,0|2,0,0]=4 146 B9R1.89 O\N=C1/CCCNCC1 A14415 [0,1,0,1,0,0|1,0,1]=4 147 B9R1.35 CC(C)[C@@H]1COC(=O)N1 I5890 [0,1,0,1,0,0|2,0,0]=4 148 B9R1.35 CC(C)[C@H]1COC(=O)N1 I2202 [0,1,0,1,0,0|2,0,0]=4 149 B9R1.40 CC1(C)NCCNC1=O D17034 [0,1,0,1,0,0|2,0,0]=4 150 B9R1.10 NC1CCS(=O)(=O)CC1 D17033 [0,1,0,1,0,0|2,0,0]=4 151 B9R1.10 O=C1CCS(=O)(=O)CC1 D11513 [0,1,0,1,0,0|2,0,0]=4 152 B9R1.10 O=C1CCS(=O)(=O)CC1 D11513 [0,1,0,1,0,0|2,0,0]=4 153 B9R2.7 O=C1CC2C=CCC12 B18416 [0,0,0,2,0,0|0,0,2]=4 154 B9R2.7 O=C1NC2CCCC12 A12948 [0,0,0,2,0,0|1,0,0]=3