0 B8R1.3 O=C1CCC(=O)CC1 C08063 [0,0,0,0,0,0|1,0,1]=2 1 B8R1.3 O=C1CNC(=O)CN1 C02777 [0,0,0,0,0,0|3,0,1]=4 2 B7R1.3 NC1CCCCC1 C00571 [1,0,0,0,0,0|1,0,1]=3 3 B7R1.3 O=C1C=CCCC1 C02395 [1,0,0,0,0,0|0,0,2]=3 4 B7R1.3 O=C1CCCCC1 C00414 [1,0,0,0,0,0|0,0,0]=1 5 B7R1.3 O=C1CCCCO1 C02240 [1,0,0,0,0,0|1,0,0]=2 6 B7R1.3 OC1CCCCC1 C00854 [1,0,0,0,0,0|0,0,2]=3 7 B9R1.69 CC1CNC(=O)NC1=O C00906 [0,1,0,0,0,0|2,0,1]=4 8 B9R1.69 C[C@@H]1CNC(=O)NC1=O C21028 [0,1,0,0,0,0|2,0,1]=4 9 B7R0.3 CN(CCC=O)N=O C19484 [0,0,1,0,0,0|3,0,0]=4 10 B7R0.3 [*]SC(=O)CCCN C18007 [0,0,1,0,0,0|3,0,0]=4 11 B7R0.6 CC(C)CCC(=O)O C21399 [0,0,1,0,0,0|1,0,0]=2 12 B7R0.6 C[S+](C)CCC(=O)[O-] C04022 [0,0,1,0,0,0|2,0,0]=3 13 B7R1.2 O=C1CCC(=O)N1 C07273 [0,0,0,0,1,0|2,0,1]=4 14 B7R1.2 O=C1CCC(=O)O1 C19524 [0,0,0,0,1,0|2,0,1]=4 15 B6R0.1 COCC(=O)OC C14601 [1,0,1,0,0,0|2,0,0]=4 16 B6R0.1 [*]SC(=O)CCC C05745 [1,0,1,0,0,0|2,0,0]=4 17 B6R0.4 CC(=O)SCCN C03537 [1,0,1,0,0,0|2,0,0]=4 18 B6R0.4 CC(C)CCC=O C02373 [1,0,1,0,0,0|0,0,0]=2 19 B6R0.4 CCCCC(=O)O C00803 [1,0,1,0,0,0|1,0,0]=3 20 B6R0.4 CCCCC(N)=O C01842 [1,0,1,0,0,0|1,0,0]=3 21 B6R0.4 CCCOC(N)=O C19514 [1,0,1,0,0,0|2,0,0]=4 22 B6R0.4 CCNCC(=O)O C11735 [1,0,1,0,0,0|2,0,0]=4 23 B6R0.4 CSCCC(=O)O C08276 [1,0,1,0,0,0|2,0,0]=4 24 B6R0.4 NCCCC(=O)O C00334 [1,0,1,0,0,0|2,0,0]=4 25 B6R0.4 O=C(O)CCCO C00989 [1,0,1,0,0,0|2,0,0]=4 26 B6R0.4 O=C(O)CCCO C01991 [1,0,1,0,0,0|2,0,0]=4 27 B6R0.4 O=C(O)CCCS C21736 [1,0,1,0,0,0|2,0,0]=4 28 B6R0.4 [*]CCNC(C)=O C15535 [1,0,1,0,0,0|2,0,0]=4 29 B6R0.6 CCCCCCN C08306 [1,0,1,0,0,0|1,0,1]=4 30 B6R0.6 CCCCOC=O C21713 [1,0,1,0,0,0|1,0,0]=3 31 B6R0.6 CCC\C=C\C=O C08497 [1,0,1,0,0,0|0,0,2]=4 32 B6R0.6 CC\C=C/CC=O C16310 [1,0,1,0,0,0|0,0,2]=4 33 B6R0.6 CC\C=C/CCO C08492 [1,0,1,0,0,0|1,0,1]=4 34 B6R0.6 CNCCCC=O C10974 [1,0,1,0,0,0|1,0,0]=3 35 B6R0.6 NCCCCC=O C12455 [1,0,1,0,0,0|1,0,0]=3 36 B6R0.6 O=CCCCC=O C12518 [1,0,1,0,0,0|1,0,1]=4 37 B6R1.1 C1=NCCCC1 C06181 [2,0,0,0,0,0|1,0,0]=3 38 B6R1.1 C1CCCCC1 C11249 [2,0,0,0,0,0|0,0,1]=3 39 B6R1.1 C1CCNCC1 C01746 [2,0,0,0,0,0|1,0,0]=3 40 B6R1.1 C1CNCCN1 C07973 [2,0,0,0,0,0|2,0,0]=4 41 B6R1.1 C1CNCCN1 C12839 [2,0,0,0,0,0|2,0,0]=4 42 B6R1.1 C1COCCN1 C14452 [2,0,0,0,0,0|2,0,0]=4 43 B6R1.1 C1COCCO1 C14440 [2,0,0,0,0,0|2,0,0]=4 44 B6R1.1 C1CSCCS1 C01871 [2,0,0,0,0,0|2,0,0]=4 45 B8R0.6 C=CC(=O)OCCCC C10921 [0,1,1,0,0,0|0,0,2]=4 46 B8R0.6 CCCCCC(=O)CC C17145 [0,1,1,0,0,0|0,0,0]=2 47 B8R0.6 CCCCCC(=O)NC C02722 [0,1,1,0,0,0|1,0,0]=3 48 B8R0.6 CCCCCC(O)CC C17144 [0,1,1,0,0,0|0,0,2]=4 49 B8R0.6 [*]SC(=O)CCCCC C05749 [0,1,1,0,0,0|2,0,0]=4 50 B8R0.8 CCCCC(=O)C(=O)O C00902 [0,1,1,0,0,0|1,0,1]=4 51 B8R0.11 CCCCC(CC)CO C02498 [0,1,1,0,0,0|0,0,2]=4 52 B8R0.23 C=C(CC(=O)O)C(C)C C11950 [0,1,1,0,0,0|1,0,1]=4 53 B8R0.23 CC(C)C(=O)CC(=O)O C03467 [0,1,1,0,0,0|1,0,1]=4 54 B8R0.23 CC(C)CC(=O)C(=O)O C00233 [0,1,1,0,0,0|1,0,1]=4 55 B8R0.23 CC(C)CC(N)C(=O)O C16439 [0,1,1,0,0,0|1,0,0]=3 56 B8R0.23 CC(C)C[C@@H](N)C(=O)O C01570 [0,1,1,0,0,0|1,0,0]=3 57 B8R0.23 CC(C)C[C@@H](O)C(=O)O C03264 [0,1,1,0,0,0|1,0,0]=3 58 B8R0.23 CC(C)C[C@H](N)C(=O)O C00123 [0,1,1,0,0,0|1,0,0]=3 59 B8R0.23 CC(C)[C@H](N)CC(=O)O C02486 [0,1,1,0,0,0|1,0,0]=3 60 B8R0.23 C[C@H](N)C[C@@H](N)C(=O)O C03943 [0,1,1,0,0,0|2,0,0]=4 61 B8R0.29 C[N+](C)(C)CCC(=O)[O-] C08263 [0,1,1,0,0,0|2,0,0]=4 62 B8R1.2 C=CC1CC=CCC1 C19310 [1,1,0,0,0,0|0,0,2]=4 63 B8R1.2 O=NN1CCCCC1 C19284 [1,1,0,0,0,0|1,0,0]=3 64 B8R1.2 O=NN1CCOCC1 C19283 [1,1,0,0,0,0|2,0,0]=4 65 B8R1.2 [C-]#[N+]C1CCCCC1 C11520 [1,1,0,0,0,0|0,0,2]=4 66 B8R1.4 O=C1CCCC(=O)C1 C01066 [1,1,0,0,0,0|0,0,1]=3 67 B8R1.4 O=C1CCCC(=O)N1 C07275 [1,1,0,0,0,0|1,0,1]=4 68 B8R1.4 O=C1CCCC(O)C1 C03228 [1,1,0,0,0,0|0,0,0]=2 69 B8R1.5 O=C1CCCCC1=O C06105 [1,1,0,0,0,0|0,0,1]=3 70 B8R1.5 O=C1CCCCC1O C01147 [1,1,0,0,0,0|0,0,0]=2 71 B8R1.5 O[C@@H]1CCCC[C@H]1O C03739 [1,1,0,0,0,0|0,0,2]=4 72 B8R1.5 O[C@H]1CCCC[C@H]1O C12313 [1,1,0,0,0,0|0,0,2]=4 73 B8R1.72 C[N+]1(C)CCCCC1 C18475 [1,1,0,0,0,0|1,0,1]=4 74 B10R1.13 C=C(C)C1CC=C(C)CC1 C06078 [0,2,0,0,0,0|1,0,1]=4 75 B10R1.13 C=C(C)[C@@H]1CC=C(C)CC1 C00521 [0,2,0,0,0,0|1,0,1]=4 76 B10R1.13 C=C(C)[C@H]1CC=C(C)CC1 C06099 [0,2,0,0,0,0|1,0,1]=4 77 B10R1.13 NC1CCN(C(=O)O)CC1 C16837 [0,2,0,0,0,0|2,0,0]=4 78 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 C04404 [0,2,0,0,0,0|1,0,1]=4 79 B10R1.13 O=C1CCC(C(=O)O)CC1 C03767 [0,2,0,0,0,0|0,0,1]=3 80 B10R1.119 O=C1OC[C@@H](O)[C@H](O)[C@H]1O C02266 [0,2,0,0,0,0|2,0,0]=4 81 B10R1.119 O=C1OC[C@H](O)[C@H](O)[C@H]1O C05405 [0,2,0,0,0,0|2,0,0]=4 82 B8R1.22 O=C1CCCCCN1 C06593 [0,0,1,1,0,0|1,0,0]=3 83 B8R1.22 O=C1CCCCCO1 C01880 [0,0,1,1,0,0|1,0,0]=3 84 B6R0.2 CC(=O)CC(C)=O C15499 [0,0,1,0,1,0|1,0,1]=4 85 B6R0.2 CC(=O)CC(C)C C19263 [0,0,1,0,1,0|0,0,0]=2 86 B6R0.2 CC(C)CC(=O)O C08262 [0,0,1,0,1,0|1,0,0]=3 87 B6R0.2 CC(O)CC(N)=O C11109 [0,0,1,0,1,0|2,0,0]=4 88 B6R0.2 CN(C)CC(=O)O C01026 [0,0,1,0,1,0|2,0,0]=4 89 B6R0.2 C[C@@H](O)CC(=O)O C01089 [0,0,1,0,1,0|2,0,0]=4 90 B6R0.2 C[C@H](O)CC(=O)O C03197 [0,0,1,0,1,0|2,0,0]=4 91 B6R0.2 C[S+](C)CC(=O)O C03392 [0,0,1,0,1,0|2,0,0]=4 92 B6R1.2 CC1=NCCC1 C20808 [1,0,0,0,1,0|1,0,1]=4 93 B6R1.2 C[C@@H]1CCCN1 C20809 [1,0,0,0,1,0|1,0,0]=3 94 B6R1.2 C[N+]1=CCCC1 C06178 [1,0,0,0,1,0|1,0,1]=4 95 B6R1.2 O=C1CCCC1 C00557 [1,0,0,0,1,0|0,0,0]=2 96 B6R1.2 O=C1CCCO1 C01770 [1,0,0,0,1,0|1,0,0]=3 97 B6R1.2 O=C1NCCO1 C06695 [1,0,0,0,1,0|2,0,0]=4 98 B6R1.2 O=C1OCCO1 C20363 [1,0,0,0,1,0|2,0,0]=4 99 B6R1.2 OC1CCCC1 C02020 [1,0,0,0,1,0|1,0,0]=3 100 B6R1.5 CC1CC(=O)O1 C19201 [0,0,0,0,2,0|1,0,0]=3 101 B8R0.28 CC(=O)CCC=C(C)C C07287 [0,0,1,0,0,1|0,0,1]=3 102 B8R0.28 CC(=O)OCCC(C)C C12296 [0,0,1,0,0,1|0,0,0]=2 103 B8R0.28 CC(C)=CCCC(C)O C07288 [0,0,1,0,0,1|2,0,0]=4