0 B5R0.1 C=C(C)C#CC AT18764 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 CCSC(=S)[S-] 78627 [0,0,0,0,0,0|1,1,0]=2 2 B5R0.1 CNC[C@H](C)O C77457 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 COCC(=N)N D87837 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.1 C[C@H](F)CCN D76461 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 C[C@H](N)CCF AT11794 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 C[C@H](O)CCN D77178 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 C[S@](=O)CCN AT24515 [0,0,0,0,0,0|3,0,0]=3 8 B4R0.1 NC(=S)CO D75093 [1,0,0,0,0,0|2,1,0]=4 9 B4R0.1 O=S([O-])CF AT25043 [1,0,0,0,0,0|3,0,0]=4 10 B4R0.1 [2H][C@@H](C)CO D98056 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.1 CCC[C@H](N)CF AC5307 [0,1,0,0,0,0|2,0,1]=4 12 B6R0.1 CCC[C@H](N)CF AC7092 [0,1,0,0,0,0|2,0,1]=4 13 B6R0.1 COCC(=O)CBr AT12825 [0,1,0,0,0,0|2,0,0]=3 14 B6R0.1 NCCC(=O)NO AT14832 [0,1,0,0,0,0|3,0,0]=4 15 B6R0.2 CC(N)CC(C)O AT23544 [0,1,0,0,0,0|1,0,2]=4 16 B6R0.2 C[C@H](N)CN(C)C AT11416 [0,1,0,0,0,0|3,0,0]=4 17 B6R0.3 NC[C@H](F)C(=O)O 94834 [0,1,0,0,0,0|3,0,0]=4 18 B6R0.3 NC[C@H](F)C(=O)O 94835 [0,1,0,0,0,0|3,0,0]=4 19 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [0,1,0,0,0,0|3,0,0]=4 20 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [0,1,0,0,0,0|3,0,0]=4 21 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [0,1,0,0,0,0|3,0,0]=4 22 B6R0.4 CC(=O)CCCN C77428 [0,1,0,0,0,0|1,0,0]=2 23 B6R0.4 NCC#CC(=O)O AT20731 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.4 NCCSC(F)F AT25569 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.4 NC\C=C/C(=O)O AT20734 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.4 NC\C=C\C(=O)O AT20733 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.4 O=C(O)C#CCCl D85992 [0,1,0,0,0,0|2,0,1]=4 28 B6R1.2 CC1=NNCC1 D76466 [0,0,0,1,0,0|3,0,0]=4 29 B6R1.2 O=C1C=COC1 D75288 [0,0,0,1,0,0|2,0,1]=4 30 B6R1.5 C[C@H]1C[C@@H](O)C1 P20283 [0,0,0,1,0,0|1,0,2]=4 31 B6R1.5 O=C1C[C@H](F)N1 D72810 [0,0,0,1,0,0|2,0,0]=3 32 B6R1.5 OC1=C[C@@H](F)C1 F18634 [0,0,0,1,0,0|2,0,1]=4 33 B6R1.10 CC1(C)CCN1 AT11216 [0,0,0,1,0,0|2,0,1]=4 34 B6R1.11 O=[N+]([O-])C1CC1 AT19034 [0,0,0,1,0,0|3,0,0]=4 35 B3R0.2 C[13C](=O)[O-] 41466 [2,0,0,0,0,0|0,1,0]=3 36 B3R0.2 O=[13C]([O-])[O-] 41464 [2,0,0,0,0,0|1,1,0]=4 37 B3R0.2 [13CH3]C(=O)[O-] 41465 [2,0,0,0,0,0|0,1,0]=3 38 B3R0.2 [13CH3][13C](=O)O 41419 [2,0,0,0,0,0|0,1,0]=3 39 B3R0.2 [13CH3][13C](=O)[O-] 41460 [2,0,0,0,0,0|0,1,0]=3 40 B5R0.3 CC[C@H](F)CN D76437 [1,1,0,0,0,0|1,0,1]=4 41 B5R0.3 CC[C@H](N)CF AC5314 [1,1,0,0,0,0|1,0,1]=4 42 B5R0.3 CC[C@H](O)CN D72871 [1,1,0,0,0,0|0,0,2]=4 43 B5R0.3 O=C(CO)CBr AC6051 [1,1,0,0,0,0|1,0,0]=3 44 B5R0.4 CS(=O)(=O)CBr AT13120 [1,1,0,0,0,0|2,0,0]=4 45 B5R0.5 CC(=O)[C@H](C)N 91521 [1,1,0,0,0,0|0,0,0]=2 46 B5R0.5 CC(C)[C@H](C)N AC5874 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.5 C[C@H](O)[C@@H](C)N E72739 [1,1,0,0,0,0|0,0,2]=4 48 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [1,1,0,0,0,0|1,0,0]=3 49 B5R0.2 CCNCCS AT25561 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.2 CCOCC=O AT18655 [1,1,0,0,0,0|0,1,0]=3 51 B5R0.2 CNCCCF AT22549 [1,1,0,0,0,0|2,0,0]=4 52 B5R0.2 CSSCCN AT25568 [1,1,0,0,0,0|1,0,0]=3 53 B5R0.2 O=CCCCBr AT24507 [1,1,0,0,0,0|1,0,0]=3 54 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [0,2,0,0,0,0|2,0,0]=4 55 B7R0.2 NC[C@@H](F)CC(=O)O AT24734 [0,2,0,0,0,0|2,0,0]=4 56 B7R0.2 N[C@H](CF)CC(=O)O AT24444 [0,2,0,0,0,0|2,0,0]=4 57 B7R0.2 N[C@H](CF)CC(=O)O AT24502 [0,2,0,0,0,0|2,0,0]=4 58 B7R0.2 N[C@H](CF)CC(=O)O AT24503 [0,2,0,0,0,0|2,0,0]=4 59 B7R0.3 CCONC(=O)CO AT24923 [0,2,0,0,0,0|0,1,0]=3 60 B7R0.3 COC(=O)C#CCN AT20732 [0,2,0,0,0,0|1,0,1]=4 61 B7R0.3 C\C=C(/C)CCCC T72329 [0,2,0,0,0,0|2,0,0]=4 62 B7R0.3 O=C(CO)NCCO D86391 [0,2,0,0,0,0|1,0,0]=3 63 B7R0.5 NCC[C@H](F)C(=O)O AT24736 [0,2,0,0,0,0|2,0,0]=4 64 B7R0.5 NCC[C@H](O)C(=O)O AT18032 [0,2,0,0,0,0|2,0,0]=4 65 B7R0.10 COC(=O)[C@@H](F)CN 94838 [0,2,0,0,0,0|2,0,0]=4 66 B7R0.10 COC(=O)[C@@H](F)CN AT15554 [0,2,0,0,0,0|2,0,0]=4 67 B7R0.10 COC(=O)[C@@H](N)CF AT23056 [0,2,0,0,0,0|2,0,0]=4 68 B7R0.10 CON(C)C(=O)CF 78564 [0,2,0,0,0,0|2,0,0]=4 69 B7R0.9 CC(F)(F)CC(=O)O H11192 [0,2,0,0,0,0|2,0,0]=4 70 B7R0.9 [2H]C([2H])([2H])NC(C)=O D99095 [0,2,0,0,0,0|2,0,0]=4 71 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O AT23378 [0,2,0,0,0,0|2,0,0]=4 72 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,2,0,0,0,0|2,0,0]=4 73 B7R0.16 C[C@H](F)[C@H](N)C(=O)O E73061 [0,2,0,0,0,0|2,0,0]=4 74 B7R0.16 C[C@H](N)[C@@H](C)C(=O)O 75053 [0,2,0,0,0,0|2,0,0]=4 75 B7R0.13 CC[C@](C)(O)C(=O)O D78566 [0,2,0,0,0,0|2,0,0]=4 76 B7R0.4 CCCCC[13C](=O)O 41454 [0,2,0,0,0,0|2,0,0]=4 77 B7R0.4 C[S@](=O)CCCCN AT23964 [0,2,0,0,0,0|2,0,0]=4 78 B7R0.4 NCCCCC(N)=O D77059 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.4 O=C(O)COCCBr C70239 [0,2,0,0,0,0|1,1,0]=4 80 B7R0.4 O=C(O)COCCF AT25496 [0,2,0,0,0,0|1,1,0]=4 81 B7R0.6 C[C@H](N)CCC(=O)O D75535 [0,2,0,0,0,0|2,0,0]=4 82 B7R0.6 O=C(O)CCC(F)F P19183 [0,2,0,0,0,0|2,0,0]=4 83 B7R0.6 O=C(O)CSC(F)F AC9774 [0,2,0,0,0,0|2,0,0]=4 84 B7R0.8 CP(C)(=O)CCCN AT13346 [0,2,0,0,0,0|2,0,0]=4 85 B7R0.8 CP(C)(=O)CCCN AT13377 [0,2,0,0,0,0|2,0,0]=4 86 B7R0.8 CS(C)(=O)=NCCN AT25739 [0,2,0,0,0,0|2,0,0]=4 87 B5R1.2 C[C@H]1CCN1 S11047 [1,0,0,1,0,0|1,0,1]=4 88 B5R1.2 SC1CCC1 AT12396 [1,0,0,1,0,0|0,1,1]=4 89 B5R1.4 CC1CC1Br AT22556 [1,0,0,1,0,0|1,0,1]=4 90 B5R1.4 C[C@@H]1C[C@@H]1N AT26073 [1,0,0,1,0,0|1,0,1]=4 91 B5R1.4 C[C@H]1C[C@@H]1N AT11455 [1,0,0,1,0,0|1,0,1]=4 92 B5R1.4 C[C@H]1C[C@@H]1N AT11456 [1,0,0,1,0,0|1,0,1]=4 93 B5R1.5 CC1(Br)CC1 P15914 [1,0,0,1,0,0|1,0,1]=4 94 B7R1.1 O=C[C@@H]1CCCO1 98506 [0,1,0,1,0,0|0,1,1]=4 95 B7R1.1 O=C[C@@H]1CCCO1 98507 [0,1,0,1,0,0|0,1,1]=4 96 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,1,0,1,0,0|1,0,0]=3 97 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,1,0,1,0,0|1,0,0]=3 98 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,1,0,1,0,0|1,0,0]=3 99 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,1,0,1,0,0|1,0,0]=3 100 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,1,0,1,0,0|1,0,0]=3 101 B7R1.2 N[C@@H]1CNC(=O)C1 D72849 [0,1,0,1,0,0|1,0,0]=3 102 B7R1.2 O=C1CSC(=O)C1 AT24293 [0,1,0,1,0,0|0,0,1]=3 103 B7R1.3 C=C1CCNCC1 D77655 [0,1,0,1,0,0|2,0,0]=4 104 B7R1.3 C[C@H]1CNCCS1 AT10752 [0,1,0,1,0,0|1,0,1]=4 105 B7R1.3 C[C@H]1CSCCN1 AT10757 [0,1,0,1,0,0|1,0,1]=4 106 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,1,0,1,0,0|1,0,1]=4 107 B7R1.4 C[C@H]1CCNC1=O D72756 [0,1,0,1,0,0|1,0,0]=3 108 B7R1.4 C[C@H]1CONC1=O D73580 [0,1,0,1,0,0|2,0,0]=4 109 B7R1.4 O=C1CCNC1=O AT24684 [0,1,0,1,0,0|1,0,1]=4 110 B7R1.10 CO[C@H]1CC(=O)N1 D72811 [0,1,0,1,0,0|1,0,0]=3 111 B7R1.10 CSC1CC(=O)C1 AT20150 [0,1,0,1,0,0|1,0,0]=3 112 B7R1.10 O=C1C[C@H](CBr)O1 AC5920 [0,1,0,1,0,0|0,1,0]=3 113 B7R1.22 COC(=O)[C@@H]1CN1 63808 [0,1,0,1,0,0|2,0,0]=4 114 B7R1.22 COC(=O)[C@@H]1CN1 63810 [0,1,0,1,0,0|2,0,0]=4 115 B7R1.22 O=CC(=O)C1CC1 D74797 [0,1,0,1,0,0|1,0,1]=4 116 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [0,1,0,1,0,0|2,0,0]=4 117 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [0,1,0,1,0,0|2,0,0]=4 118 B7R1.12 O=C(O)[C@@H]1C[C@@H]1Br E73137 [0,1,0,1,0,0|2,0,0]=4 119 B7R1.12 O=C(O)[C@H]1C[C@@H]1I CS3435 [0,1,0,1,0,0|2,0,0]=4 120 B7R1.16 CC1(O)CC(=O)C1 AT22537 [0,1,0,1,0,0|1,0,0]=3 121 B7R1.20 NC(=O)CC1CC1 D72924 [0,1,0,1,0,0|2,0,0]=4 122 B7R1.20 O=C(Cl)OC1CC1 C77415 [0,1,0,1,0,0|1,1,0]=4 123 B7R1.20 O=C(O)C=C1CC1 AT21198 [0,1,0,1,0,0|2,0,0]=4 124 B7R1.17 CC1(C)SC[C@@H]1N E72936 [0,1,0,1,0,0|1,0,1]=4 125 B7R1.18 CC(=O)C1CNC1 C14559 [0,1,0,1,0,0|1,0,0]=3 126 B7R1.18 NC(=O)N1CCC1 D77052 [0,1,0,1,0,0|2,0,0]=4 127 B7R1.18 NC(=O)[C@@H]1CCN1 AT22807 [0,1,0,1,0,0|2,0,0]=4 128 B7R1.18 O=C(Cl)C1COC1 AT24224 [0,1,0,1,0,0|2,0,0]=4 129 B7R1.19 CC(=O)C1(Br)CC1 52421 [0,1,0,1,0,0|1,0,0]=3 130 B7R1.19 NC(=O)C1(O)CC1 D74326 [0,1,0,1,0,0|2,0,0]=4 131 B7R1.19 O=C(O)C1(I)CC1 E70160 [0,1,0,1,0,0|2,0,0]=4