0 B5R0.1 C#CC[C@H](C)N AT12968 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 C=CC[C@H](C)N AT12969 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 CC(C)CNN AR2531 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.1 CC(C)\C=N\O D77551 [0,0,0,0,0,0|2,1,0]=3 4 B5R0.1 CCC[C@H](C)N N10856 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CCC[C@H](C)N N15476 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 CN(C)CCBr F20843 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 CONC(C)C AT24926 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.1 CSC[C@H](C)N AT10784 [0,0,0,0,0,0|4,0,0]=4 9 B5R0.1 C[C@H](N)CC#N N14213 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.1 C[C@H](N)CCO 83613 [0,0,0,0,0,0|2,1,1]=4 11 B5R0.1 C[C@H](N)CCO 83649 [0,0,0,0,0,0|2,1,1]=4 12 B5R0.1 C[C@H](O)CCN D77181 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 C[C@H](O)CCN D77194 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 C[C@H](O)CNN W10671 [0,0,0,0,0,0|4,0,0]=4 15 B5R0.1 C[C@H](O)CON AT14481 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.1 C\C=C/C(C)C T72834 [0,0,0,0,0,0|2,0,1]=3 17 B4R0.1 C=C=C(C)C T72680 [1,0,0,0,0,0|1,0,1]=3 18 B4R0.1 CC(C)CN T72053 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 CC[C@H](C)N 90231 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 CC[C@H](C)N N12286 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 CC[C@H](C)N N12342 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 C[C@H](O)C#N 12324 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 C[C@H](S)CO AC8877 [1,0,0,0,0,0|1,1,1]=4 24 B4R0.1 C[C@H](S)CS T72965 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 [2H]OC(C)C D98571 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.2 CCNCC T70517 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 [2H]OCCC D99167 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.1 CCC(=O)N=C=S AT25941 [0,1,0,0,0,0|1,0,1]=3 31 B6R0.1 CCC[C@H](C)CBr S11885 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.1 CNC[C@@H](C)CN T70175 [0,1,0,0,0,0|3,0,0]=4 33 B6R0.1 COC[C@@H](C)CO O10176 [0,1,0,0,0,0|3,0,0]=4 34 B6R0.1 C[C@H](CN)CCO AT20757 [0,1,0,0,0,0|1,1,1]=4 35 B6R0.1 C[C@H](CO)CCO 96740 [0,1,0,0,0,0|1,1,1]=4 36 B6R0.2 CC(C)C[C@H](C)N 90224 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.3 C=CC(=O)C(C)C C77506 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.3 CC(C)[C@@H](O)CN V10285 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.3 CC(C)[C@H](Br)C=O AT22275 [0,1,0,0,0,0|1,1,1]=4 40 B6R0.3 CC(C)\C(Cl)=N\O D77552 [0,1,0,0,0,0|2,1,0]=4 41 B6R0.3 CC[C@H](N)C(C)C 74049 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.4 CC(C)CCNN AC3937 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.4 CC(C)OCCS AT13760 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.4 FC(F)CN=C=S AT25466 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.5 C=CCC(C)(C)N 68260 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.5 CC(C)(C)C#CI AT14291 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.5 CC(C)(C)CON AT14507 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.5 CC(C)(I)CCO AC4846 [0,1,0,0,0,0|1,1,1]=4 49 B6R0.5 CCCC(C)(C)C D87693 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.5 CNCC(C)(C)F F53133 [0,1,0,0,0,0|3,0,0]=4 51 B6R1.2 C[C@H]1CCNC1 71655 [0,0,0,1,0,0|2,0,1]=4 52 B6R1.3 O=C=NC1CC1 AC8066 [0,0,0,1,0,0|0,1,0]=2 53 B6R1.5 CC1CC(C)N1 P20516 [0,0,0,1,0,0|1,0,2]=4 54 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,0,0,1,0,0|0,1,2]=4 55 B6R1.5 C[C@H]1C[C@@H](C)N1 D79633 [0,0,0,1,0,0|1,0,2]=4 56 B6R1.8 CC1CC1C#N C77546 [0,0,0,1,0,0|2,0,1]=4 57 B6R1.8 CC1CC1CBr P20770 [0,0,0,1,0,0|2,0,1]=4 58 B6R1.8 C[C@@H]1C[C@@H]1CBr 55223 [0,0,0,1,0,0|2,0,1]=4 59 B6R1.9 CC1(C)C[C@@H]1N AT11452 [0,0,0,1,0,0|2,0,1]=4 60 B3R0.1 CCCN T71779 [2,0,0,0,0,0|1,0,1]=4 61 B3R0.1 [2H]OCC D99756 [2,0,0,0,0,0|2,0,0]=4 62 B3R0.2 CC(=N)N T70291 [2,0,0,0,0,0|1,0,1]=4 63 B3R0.2 CC(C)N T72805 [2,0,0,0,0,0|0,0,1]=3 64 B3R0.2 [2H]N(C)C D98629 [2,0,0,0,0,0|2,0,0]=4 65 B3R0.2 [2H][C@@H](C)I D98644 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.3 C#C[C@@H](C)CC W11641 [1,1,0,0,0,0|1,0,1]=4 67 B5R0.3 CC(CI)CI AC4732 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.3 CC[C@H](C)CBr D86395 [1,1,0,0,0,0|1,0,1]=4 69 B5R0.3 CC[C@H](C)CN 88661 [1,1,0,0,0,0|1,0,1]=4 70 B5R0.3 CC[C@H](C)CO 88660 [1,1,0,0,0,0|0,1,1]=4 71 B5R0.3 CC[C@H](C)NN AB8698 [1,1,0,0,0,0|1,0,1]=4 72 B5R0.3 CC[C@H](C)ON AT14504 [1,1,0,0,0,0|2,0,0]=4 73 B5R0.3 CN[C@@H](C)C#N AT19980 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.3 CO[C@@H](C)CN 91000 [1,1,0,0,0,0|1,0,1]=4 75 B5R0.3 C[C@@H](CO)CBr C16753 [1,1,0,0,0,0|0,1,1]=4 76 B5R0.4 CC(C)(C)Cl=O D90846 [1,1,0,0,0,0|1,1,0]=4 77 B5R0.4 CC(C)(N)CF AT13343 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.4 CC(C)(N)CN F16110 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.4 [2H]C(C)(C)CO D98435 [1,1,0,0,0,0|0,1,1]=4 80 B5R0.4 [2H]OC(C)(C)C D99425 [1,1,0,0,0,0|2,0,0]=4 81 B5R0.5 CC(C)C(=O)O A11457 [1,1,0,0,0,0|0,1,1]=4 82 B5R0.5 CC(C)C(I)I AC2721 [1,1,0,0,0,0|1,0,1]=4 83 B5R0.5 CC(C)S(=O)[O-] AT25017 [1,1,0,0,0,0|1,1,0]=4 84 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,1,0,0,0,0|0,1,1]=4 85 B5R0.5 CC(C)[C@H](C)Br AT23713 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.5 CC(C)[C@H](C)N A12293 [1,1,0,0,0,0|1,0,1]=4 87 B5R0.5 CC(C)[S@](=O)[O-] C11403 [1,1,0,0,0,0|1,1,0]=4 88 B7R0.8 CC(C)(C)ON=S=O AT22862 [0,2,0,0,0,0|1,1,0]=4 89 B5R1.2 C[C@H]1CCN1 71554 [1,0,0,1,0,0|0,0,2]=4 90 B5R1.3 C=CC1CC1 59738 [1,0,0,1,0,0|1,0,1]=4 91 B5R1.3 NNC1CC1 P19257 [1,0,0,1,0,0|1,0,1]=4 92 B5R1.3 SCC1CC1 AT12991 [1,0,0,1,0,0|0,0,2]=4 93 B5R1.4 C[C@H]1C[C@@H]1N 73029 [1,0,0,1,0,0|1,0,1]=4 94 B5R1.1 C1=NCCO1 F18129 [1,0,0,1,0,0|0,1,1]=4 95 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,1,0,1,0,0|0,0,2]=4 96 B7R1.20 NC(N)=NC1CC1 D86252 [0,1,0,1,0,0|1,0,1]=4