0 B6R1.2 CC1=NCCC1 C20808 [0,0,0,0,0,0|2,0,1]=3 1 B6R1.2 C[C@@H]1CCCN1 C20809 [0,0,0,0,0,0|2,0,0]=2 2 B6R1.2 C[N+]1=CCCC1 C06178 [0,0,0,0,0,0|2,0,1]=3 3 B6R1.2 O=C1CCCC1 C00557 [0,0,0,0,0,0|0,1,1]=2 4 B6R1.2 O=C1CCCO1 C01770 [0,0,0,0,0,0|1,1,1]=3 5 B6R1.2 O=C1NCCO1 C06695 [0,0,0,0,0,0|2,1,1]=4 6 B6R1.2 O=C1OCCO1 C20363 [0,0,0,0,0,0|2,1,1]=4 7 B6R1.2 OC1CCCC1 C02020 [0,0,0,0,0,0|0,1,0]=1 8 B6R1.2 S=C1NCCN1 C14398 [0,0,0,0,0,0|2,0,2]=4 9 B5R1.1 C1=NCCC1 C15668 [1,0,0,0,0,0|1,0,1]=3 10 B7R1.1 O=NN1CCCC1 C19285 [0,1,0,0,0,0|1,1,0]=3 11 B7R1.1 O=NN1CCSC1 C11119 [0,1,0,0,0,0|2,1,0]=4 12 B7R1.4 CN1CCCC1=O C11118 [0,1,0,0,0,0|1,1,1]=4 13 B7R1.4 NC1CCOC1=O C02926 [0,1,0,0,0,0|1,1,1]=4 14 B7R1.4 N[C@H]1CCOC1=O C19777 [0,1,0,0,0,0|1,1,1]=4 15 B7R1.14 O=S1(=O)CCCO1 C19296 [0,1,0,0,0,0|2,1,0]=4 16 B5R0.1 CC(C)CC=O C07329 [0,0,1,0,0,0|2,0,1]=4 17 B5R0.1 CC(C)CCN C02640 [0,0,1,0,0,0|2,0,0]=3 18 B5R0.1 CC(C)CCO C07328 [0,0,1,0,0,0|2,0,0]=3 19 B5R0.1 CC(C)CNO C21369 [0,0,1,0,0,0|3,0,0]=4 20 B5R0.1 CC(O)CCO C20335 [0,0,1,0,0,0|1,1,0]=3 21 B5R0.1 CCCC(=O)O C00246 [0,0,1,0,0,0|1,1,1]=4 22 B5R0.1 CCCC(C)=O C01949 [0,0,1,0,0,0|0,1,1]=3 23 B5R0.1 CCNC(C)=O C21404 [0,0,1,0,0,0|1,1,1]=4 24 B5R0.1 CCOC(C)=O C00849 [0,0,1,0,0,0|1,1,1]=4 25 B5R0.2 CCCCCC C11271 [0,0,1,0,0,0|1,0,0]=2 26 B5R0.2 CCCCCO C16834 [0,0,1,0,0,0|0,1,0]=2 27 B5R0.2 CCNNCC C19227 [0,0,1,0,0,0|3,0,0]=4 28 B5R0.2 CCOCCO C14687 [0,0,1,0,0,0|1,1,0]=3 29 B5R0.2 CSCCCN C03354 [0,0,1,0,0,0|2,0,0]=3 30 B5R0.2 NCCCC=O C00555 [0,0,1,0,0,0|1,1,1]=4 31 B5R0.2 NCCCC=O C02903 [0,0,1,0,0,0|1,1,1]=4 32 B5R0.2 NCCCCN C00134 [0,0,1,0,0,0|2,0,0]=3 33 B5R0.2 NCCCCN C02896 [0,0,1,0,0,0|2,0,0]=3 34 B5R0.3 CCC(C)C#N C21525 [0,0,1,0,0,0|2,0,1]=4 35 B5R0.3 CCC(C)C=O C02223 [0,0,1,0,0,0|2,0,1]=4 36 B5R0.3 ClCC(Br)CBr C14336 [0,0,1,0,0,0|3,0,0]=4 37 B5R0.3 ClCC(Cl)CCl C14400 [0,0,1,0,0,0|3,0,0]=4 38 B5R0.3 NC[C@H](O)CO C06057 [0,0,1,0,0,0|2,1,0]=4 39 B5R0.3 OC(CCl)CCl C14399 [0,0,1,0,0,0|2,1,0]=4 40 B5R0.3 OCC(Br)CBr C19224 [0,0,1,0,0,0|3,0,0]=4 41 B5R0.3 OCC(O)CCl C18676 [0,0,1,0,0,0|2,1,0]=4 42 B5R0.3 OCC(O)CO C00116 [0,0,1,0,0,0|2,1,0]=4 43 B5R0.3 OCC(S)CS C02924 [0,0,1,0,0,0|2,0,0]=3 44 B5R1.2 O=C1CCO1 C19297 [0,0,0,0,1,0|1,1,1]=4 45 B7R1.3 NC1CCCCC1 C00571 [0,0,0,0,0,1|1,0,0]=2 46 B7R1.3 O=C1C=CCCC1 C02395 [0,0,0,0,0,1|0,1,2]=4 47 B7R1.3 O=C1CCCCC1 C00414 [0,0,0,0,0,1|0,1,1]=3 48 B7R1.3 O=C1CCCCO1 C02240 [0,0,0,0,0,1|0,1,1]=3 49 B7R1.3 OC1CCCCC1 C00854 [0,0,0,0,0,1|0,1,0]=2 50 B4R0.1 CC(C)CN C02787 [1,0,1,0,0,0|2,0,0]=4 51 B4R0.1 CC(C)CO C14710 [1,0,1,0,0,0|2,0,0]=4 52 B4R0.1 CC(Cl)CCl C19034 [1,0,1,0,0,0|2,0,0]=4 53 B4R0.1 CC(O)CN C05771 [1,0,1,0,0,0|1,1,0]=4 54 B4R0.1 CC(O)CO C00583 [1,0,1,0,0,0|1,1,0]=4 55 B4R0.1 CCC(C)=O C02845 [1,0,1,0,0,0|0,1,1]=4 56 B4R0.1 CCC(C)N C18706 [1,0,1,0,0,0|1,0,0]=3 57 B4R0.1 C[C@@H](O)CN C03194 [1,0,1,0,0,0|1,1,0]=4 58 B4R0.1 C[C@@H](O)CO C02912 [1,0,1,0,0,0|1,1,0]=4 59 B4R0.1 C[C@H](O)CO C02917 [1,0,1,0,0,0|1,1,0]=4 60 B4R0.1 [*]CC([*])C C19505 [1,0,1,0,0,0|2,0,0]=4 61 B4R0.2 CCCC=O C01412 [1,0,1,0,0,0|0,1,1]=4 62 B4R0.2 CCCCO C06142 [1,0,1,0,0,0|0,1,0]=3 63 B4R0.2 CCOCC C13240 [1,0,1,0,0,0|1,0,0]=3 64 B4R0.2 CCSCC C02272 [1,0,1,0,0,0|1,0,0]=3 65 B4R0.2 NCCCN C00986 [1,0,1,0,0,0|2,0,0]=4 66 B4R0.2 OCCCO C02457 [1,0,1,0,0,0|1,1,0]=4 67 B6R0.1 [*]SC(=O)CCC C05745 [0,1,1,0,0,0|1,0,1]=4 68 B6R0.2 CC(=O)CC(C)C C19263 [0,1,1,0,0,0|0,1,1]=4 69 B6R0.4 CC(C)CCC=O C02373 [0,1,1,0,0,0|1,0,1]=4 70 B6R0.6 CCCCCCN C08306 [0,1,1,0,0,0|1,0,0]=3 71 B6R0.6 CCCCOC=O C21713 [0,1,1,0,0,0|0,1,1]=4 72 B6R0.6 CC\C=C/CCO C08492 [0,1,1,0,0,0|0,1,1]=4 73 B6R0.6 CNCCCC=O C10974 [0,1,1,0,0,0|0,1,1]=4 74 B6R0.6 CNCCCCN C02723 [0,1,1,0,0,0|1,0,0]=3 75 B6R0.6 ClCCNCCCl C16552 [0,1,1,0,0,0|2,0,0]=4 76 B6R0.6 ClCCOCCCl C14688 [0,1,1,0,0,0|2,0,0]=4 77 B6R0.6 ClCCSCCCl C19164 [0,1,1,0,0,0|2,0,0]=4 78 B6R0.6 NCCCCC=O C12455 [0,1,1,0,0,0|0,1,1]=4 79 B6R0.6 NCCCCCN C01672 [0,1,1,0,0,0|1,0,0]=3 80 B6R0.6 OCCNCCO C06772 [0,1,1,0,0,0|1,1,0]=4 81 B6R0.6 OCCOCCO C14689 [0,1,1,0,0,0|1,1,0]=4 82 B6R0.9 CCN(CC)CC C14691 [0,1,1,0,0,0|2,0,0]=4 83 B6R0.9 CCN(CC)N=O C14422 [0,1,1,0,0,0|1,1,0]=4 84 B8R1.2 C=CC1CC=CCC1 C19310 [0,1,0,0,0,1|1,0,1]=4 85 B8R1.2 O=NN1CCCCC1 C19284 [0,1,0,0,0,1|1,1,0]=4 86 B8R1.2 O=NN1CCOCC1 C19283 [0,1,0,0,0,1|1,1,0]=4 87 B8R1.2 [C-]#[N+]C1CCCCC1 C11520 [0,1,0,0,0,1|1,0,0]=3 88 B8R1.3 O=C1CCC(=O)CC1 C08063 [0,1,0,0,0,1|0,1,1]=4 89 B8R1.4 O=C1CCCC(=O)C1 C01066 [0,1,0,0,0,1|0,1,1]=4 90 B8R1.4 O=C1CCCC(O)C1 C03228 [0,1,0,0,0,1|0,1,0]=3 91 B8R1.5 O=C1CCCCC1=O C06105 [0,1,0,0,0,1|0,1,1]=4 92 B8R1.5 O=C1CCCCC1O C01147 [0,1,0,0,0,1|0,1,0]=3 93 B8R1.5 O[C@@H]1CCCC[C@H]1O C03739 [0,1,0,0,0,1|0,1,0]=3 94 B8R1.5 O[C@@H]1CSSC[C@@H]1O C06484 [0,1,0,0,0,1|1,1,0]=4 95 B8R1.5 O[C@H]1CCCC[C@H]1O C12313 [0,1,0,0,0,1|0,1,0]=3 96 B8R1.5 O[C@H]1CSSC[C@@H]1O C01119 [0,1,0,0,0,1|1,1,0]=4 97 B8R1.72 C[N+]1(C)CCCCC1 C18475 [0,1,0,0,0,1|2,0,0]=4 98 B8R1.7 NC(=O)[C@@H]1CCCN1 C19781 [0,2,0,0,0,0|1,1,0]=4 99 B8R1.7 O=C(O)C1CCCN1 C16435 [0,2,0,0,0,0|1,1,0]=4 100 B8R1.7 O=C(O)C1CCCS1 C11074 [0,2,0,0,0,0|1,1,0]=4 101 B8R1.7 O=C(O)[C@@H]1CCCN1 C00148 [0,2,0,0,0,0|1,1,0]=4 102 B8R1.7 O=C(O)[C@H]1CCCN1 C00763 [0,2,0,0,0,0|1,1,0]=4 103 B8R1.50 OC1OC[C@@H](O)[C@@H]1O C06463 [0,2,0,0,0,0|1,1,0]=4 104 B8R1.50 OC1OC[C@@H](O)[C@H]1O C01796 [0,2,0,0,0,0|1,1,0]=4 105 B6R1.1 C1=NCCCC1 C06181 [0,0,1,1,0,0|1,0,1]=4 106 B6R1.1 C1CCCCC1 C11249 [0,0,1,1,0,0|1,0,0]=3 107 B6R1.1 C1CCNCC1 C01746 [0,0,1,1,0,0|1,0,0]=3 108 B6R1.1 C1CNCCN1 C07973 [0,0,1,1,0,0|2,0,0]=4 109 B6R1.1 C1CNCCN1 C12839 [0,0,1,1,0,0|2,0,0]=4 110 B6R1.1 C1COCCN1 C14452 [0,0,1,1,0,0|1,1,0]=4 111 B6R1.1 C1COCCO1 C14440 [0,0,1,1,0,0|1,1,0]=4 112 B6R1.1 C1CSCCS1 C01871 [0,0,1,1,0,0|1,0,0]=3 113 B4R1.2 CC1CN1 C19257 [0,0,0,0,2,0|2,0,0]=4 114 B4R1.2 CC1CO1 C15508 [0,0,0,0,2,0|2,0,0]=4 115 B4R1.2 C[C@@H]1CO1 C11506 [0,0,0,0,2,0|2,0,0]=4 116 B4R1.2 C[C@H]1CO1 C11507 [0,0,0,0,2,0|2,0,0]=4 117 B4R1.2 ClC1CO1 C20303 [0,0,0,0,2,0|2,0,0]=4 118 B4R1.2 NC1CC1 C14150 [0,0,0,0,2,0|1,0,0]=3 119 B4R1.2 [CH2-]C1CC1 C05354 [0,0,0,0,2,0|1,0,0]=3 120 B8R1.22 O=C1CCCCCN1 C06593 [0,0,0,0,0,2|0,1,1]=4 121 B8R1.22 O=C1CCCCCO1 C01880 [0,0,0,0,0,2|0,1,1]=4