0 B15R2.4980 CCC1(CCNCC1)N2CCCCC2 MCULE-9559977885 [0,0,0,0,0,0|2,0,1]=3 1 B15R2.4980 CCC1(CCNCC1)N2CCOCC2 MCULE-5734336919 [0,0,0,0,0,0|3,0,1]=4 2 B15R2.4980 N#CC1(CCCCC1)N2CCCCC2 MCULE-8029620038 [0,0,0,0,0,0|0,0,0]=0 3 B15R2.4980 N#CC1(CCCCC1)N2CCNCC2 MCULE-1284945225 [0,0,0,0,0,0|1,0,0]=1 4 B15R2.4980 N#CC1(CCCCC1)N2CCOCC2 MCULE-2684520172 [0,0,0,0,0,0|1,0,0]=1 5 B15R2.4980 N#CC1(CCOCC1)N2CCCCC2 MCULE-8218470231 [0,0,0,0,0,0|1,0,0]=1 6 B15R2.4980 N#CC1(CCOCC1)N2CCOCC2 MCULE-6820593804 [0,0,0,0,0,0|2,0,0]=2 7 B15R2.4980 NCC1(CCCCC1)N2CCCCC2 MCULE-1658311045 [0,0,0,0,0,0|0,0,2]=2 8 B15R2.4980 NCC1(CCCCC1)N2CCCCC2 MCULE-3513550538 [0,0,0,0,0,0|0,0,2]=2 9 B15R2.4980 NCC1(CCCCC1)N2CCCCC2 MCULE-4011298691 [0,0,0,0,0,0|0,0,2]=2 10 B15R2.4980 NCC1(CCCCC1)N2CCOCC2 MCULE-2496962540 [0,0,0,0,0,0|1,0,2]=3 11 B15R2.4980 NCC1(CCCCC1)N2CCOCC2 MCULE-3579335401 [0,0,0,0,0,0|1,0,2]=3 12 B15R2.4980 NCC1(CCCCC1)N2CCSCC2 MCULE-3028440658 [0,0,0,0,0,0|1,0,2]=3 13 B15R2.4980 NCC1(CCCOC1)N2CCOCC2 MCULE-1246915967 [0,0,0,0,0,0|2,0,2]=4 14 B15R2.4980 NCC1(CCOCC1)N2CCCCC2 MCULE-1747273155 [0,0,0,0,0,0|1,0,2]=3 15 B15R2.4980 NCC1(CCOCC1)N2CCCCC2 MCULE-6927577247 [0,0,0,0,0,0|1,0,2]=3 16 B15R2.4980 NCC1(CCOCC1)N2CCOCC2 MCULE-8232386899 [0,0,0,0,0,0|2,0,2]=4 17 B15R2.4980 NCC1(CCOCC1)N2CCSCC2 MCULE-6185354578 [0,0,0,0,0,0|2,0,2]=4 18 B15R2.4980 NCC1(CCSCC1)N2CCOCC2 MCULE-2087614688 [0,0,0,0,0,0|2,0,2]=4 19 B15R2.4980 O=CC1(CCCCC1)C2=CCCCC2 MCULE-3660075047 [0,0,0,0,0,0|2,0,2]=4 20 B14R2.5540 CC1(CCNCC1)N2CCCCC2 MCULE-8858504571 [1,0,0,0,0,0|1,0,1]=3 21 B14R2.5540 CC1(CCNCC1)N2CCCCC2 MCULE-9842918845 [1,0,0,0,0,0|1,0,1]=3 22 B14R2.5540 CC1(CCNCC1)N2CCOCC2 MCULE-2576195021 [1,0,0,0,0,0|2,0,1]=4 23 B14R2.5540 CC1(CCNCC1)N2CCOCC2 MCULE-3467431072 [1,0,0,0,0,0|2,0,1]=4 24 B14R2.5540 OC1(CCNCC1)C2CCCCC2 MCULE-2361391185 [1,0,0,0,0,0|3,0,0]=4 25 B14R2.5540 OC1(CCNCC1)C2CCCCC2 MCULE-9885371285 [1,0,0,0,0,0|3,0,0]=4 26 B16R2.6076 CC1CCN(CC1)C2(CCCCC2)CN MCULE-7871206888 [0,1,0,0,0,0|0,0,2]=3 27 B16R2.6076 CN1CCN(CC1)C2(CCCCC2)C#N MCULE-5230654492 [0,1,0,0,0,0|1,0,0]=2 28 B16R2.6076 CN1CCN(CC1)C2(CCCCC2)CN MCULE-1947281804 [0,1,0,0,0,0|1,0,2]=4 29 B16R2.7941 CC1CN(CCO1)C2(CCCCC2)C#N MCULE-5428230626 [0,1,0,0,0,0|1,0,0]=2 30 B16R2.27540 NC(=O)C1(CCCCC1)N2CCCCC2 MCULE-2020246961 [0,1,0,0,0,0|0,0,2]=3 31 B16R2.27540 NC(=O)C1(CCCCC1)N2CCNCC2 MCULE-1728417671 [0,1,0,0,0,0|1,0,2]=4 32 B16R2.27540 NC(=O)C1(CCCCC1)N2CCNCC2 MCULE-7733168302 [0,1,0,0,0,0|1,0,2]=4 33 B16R2.27540 NC(=O)C1(CCNCC1)N2CCCCC2 MCULE-8266559667 [0,1,0,0,0,0|1,0,2]=4 34 B16R2.27540 NC(=O)C1(CCNCC1)N2CCCCC2 MCULE-9320532431 [0,1,0,0,0,0|1,0,2]=4 35 B16R2.27540 O=C(O)C1(CCCCC1)C2CCCCC2 MCULE-3393729107 [0,1,0,0,0,0|2,0,1]=4 36 B16R2.27540 O=C(O)C1(CCCCC1)N2CCCCC2 MCULE-7769229191 [0,1,0,0,0,0|1,0,1]=3 37 B16R2.27540 O=C(O)C1(CCCCC1)N2CCCCC2 MCULE-8178245189 [0,1,0,0,0,0|1,0,1]=3 38 B16R2.27540 O=C(O)C1(CCNCC1)N2CCCCC2 MCULE-1082821700 [0,1,0,0,0,0|2,0,1]=4 39 B16R2.27540 O=C([O-])C1(CCCCC1)N2CCCCC2 MCULE-7472862936 [0,1,0,0,0,0|1,0,1]=3 40 B16R2.28436 CNCC1(CCCCC1)N2CCCCC2 MCULE-1058611051 [0,1,0,0,0,0|0,0,2]=3 41 B16R2.28436 CNCC1(CCCCC1)N2CCOCC2 MCULE-8461827128 [0,1,0,0,0,0|1,0,2]=4 42 B16R2.46345 CC1CCC(CC1)(CN)N2CCCCC2 MCULE-8234758438 [0,1,0,0,0,0|0,0,2]=3 43 B16R2.46345 CN1CCC(CC1)(C#N)N2CCCCC2 MCULE-7435165658 [0,1,0,0,0,0|1,0,0]=2 44 B16R2.46345 CN1CCC(CC1)(C#N)N2CCOCC2 MCULE-1930636231 [0,1,0,0,0,0|2,0,0]=3 45 B16R2.46345 N#CC1(CCC(=O)CC1)C2CCOCC2 MCULE-9100427577 [0,1,0,0,0,0|2,0,1]=4 46 B14R1.13880 C#CC1(CCCCC1)N(CC)CCO MCULE-7846916364 [0,0,1,0,0,0|2,0,0]=3 47 B14R2.2974 N#CC1(CCCC1)N2CCCCC2 MCULE-8105504277 [0,0,0,0,1,0|0,0,0]=1 48 B14R2.2974 N#CC1(CCCC1)N2CCOCC2 MCULE-9457447447 [0,0,0,0,1,0|1,0,0]=2 49 B14R2.2974 NCC1(CCCC1)N2CCCCC2 MCULE-6156205880 [0,0,0,0,1,0|0,0,2]=3 50 B14R2.2974 NCC1(CCCC1)N2CCOCC2 MCULE-4926763341 [0,0,0,0,1,0|1,0,2]=4 51 B14R2.2974 NCC1(CCCC1)N2CCOCC2 MCULE-5036249850 [0,0,0,0,1,0|1,0,2]=4 52 B14R2.2974 NCC1(CCCC1)N2CCSCC2 MCULE-9602878666 [0,0,0,0,1,0|1,0,2]=4 53 B14R2.3371 CCC1(CCNCC1)N2CCCC2 MCULE-8499612038 [0,0,0,0,1,0|2,0,1]=4 54 B14R2.3371 N#CC1(CCCCC1)N2CCCC2 MCULE-7035221330 [0,0,0,0,1,0|0,0,0]=1 55 B14R2.3371 N#CC1(CCNCC1)N2CCCC2 MCULE-1945446836 [0,0,0,0,1,0|1,0,0]=2 56 B14R2.3371 N#CC1(CCOCC1)N2CCCC2 MCULE-3328347825 [0,0,0,0,1,0|1,0,0]=2 57 B14R2.3371 NCC1(CCCCC1)N2CCCC2 MCULE-4847472387 [0,0,0,0,1,0|0,0,2]=3 58 B14R2.3371 NCC1(CCCCC1)N2CCCC2 MCULE-9440467156 [0,0,0,0,1,0|0,0,2]=3 59 B14R2.3371 NCC1(CCOCC1)N2CCCC2 MCULE-4107784276 [0,0,0,0,1,0|1,0,2]=4 60 B14R2.3371 OCC1(CCCCC1)N2CCCC2 MCULE-1429741527 [0,0,0,0,1,0|1,0,1]=3 61 B14R2.3371 OCC1(CCNCC1)N2CCCC2 MCULE-7771028593 [0,0,0,0,1,0|2,0,1]=4 62 B16R2.7942 N#CC1(CCCCC1)NC2CCCCC2 MCULE-5894025102 [0,0,0,0,0,1|1,0,0]=2 63 B16R2.7942 NCC1(CCCCC1)CN2CCOCC2 MCULE-2170979079 [0,0,0,0,0,1|1,0,2]=4 64 B16R2.7942 O=CC1(CCCCC1)CN2CCOCC2 MCULE-4043658725 [0,0,0,0,0,1|2,0,1]=4 65 B16R2.8136 NCC1(CCCCCC1)N2CCOCC2 MCULE-7717787430 [0,0,0,0,0,1|1,0,2]=4 66 B16R2.265411 NCC1(CCCCC1)N2CCCCCC2 MCULE-3514121085 [0,0,0,0,0,1|0,0,2]=3 67 B13R1.24 CCCCCC(C)N1CCNCC1 MCULE-5991002412 [1,0,1,0,0,0|1,0,1]=4 68 B13R1.8938 CCCCCC1(CCCCC1)CO MCULE-2553108231 [1,0,1,0,0,0|1,0,1]=4 69 B13R1.8541 CCN(CC)C1(CCCCC1)C#N MCULE-7961094845 [1,0,1,0,0,0|0,0,0]=2 70 B13R1.8541 CCN(CC)C1(CCCCC1)CN MCULE-5381462406 [1,0,1,0,0,0|0,0,2]=4 71 B13R2.3 C1=C(CCCC1)C2CCCCC2 MCULE-6350187307 [2,0,0,0,0,0|1,0,1]=4 72 B13R2.3 C1=C(CCCC1)N2CCCCC2 MCULE-4920092003 [2,0,0,0,0,0|0,0,2]=4 73 B13R2.3 C1CC(CCN1)N2CCNCC2 MCULE-7063441660 [2,0,0,0,0,0|2,0,0]=4 74 B13R2.3 C1CC(CCN1)N2CCNCC2 MCULE-7089724821 [2,0,0,0,0,0|2,0,0]=4 75 B13R2.3 C1CC(CCN1)N2CCOCC2 MCULE-3102796943 [2,0,0,0,0,0|2,0,0]=4 76 B13R2.3 C1CC(CCN1)N2CCOCC2 MCULE-5173148289 [2,0,0,0,0,0|2,0,0]=4 77 B13R2.3 C1CC(CCN1)N2CCOCC2 MCULE-5542921038 [2,0,0,0,0,0|2,0,0]=4 78 B13R2.3 C1CC(CCN1)N2CCOCC2 MCULE-8792348715 [2,0,0,0,0,0|2,0,0]=4 79 B13R2.3 C1CC(CCN1)N2CCSCC2 MCULE-8148511811 [2,0,0,0,0,0|2,0,0]=4 80 B13R2.3 C1CC(CCN1)N2CCSCC2 MCULE-9243255952 [2,0,0,0,0,0|2,0,0]=4 81 B13R2.3 C1CCC(=C2CCCCC2)CC1 MCULE-3282836543 [2,0,0,0,0,0|1,0,1]=4 82 B13R2.3 C1CCC(CC1)C2CCCCC2 MCULE-3955736498 [2,0,0,0,0,0|1,0,0]=3 83 B13R2.3 C1CCC(CC1)C2CCCCN2 MCULE-5710151824 [2,0,0,0,0,0|2,0,0]=4 84 B13R2.3 C1CCC(CC1)C2CCCCN2 MCULE-6824813188 [2,0,0,0,0,0|2,0,0]=4 85 B13R2.3 C1CCC(CC1)C2CCCCN2 MCULE-8267202784 [2,0,0,0,0,0|2,0,0]=4 86 B13R2.3 C1CCC(CC1)C2CCCNC2 MCULE-9079263956 [2,0,0,0,0,0|2,0,0]=4 87 B13R2.3 C1CCC(CC1)C2CCCNC2 MCULE-9195309970 [2,0,0,0,0,0|2,0,0]=4 88 B13R2.3 C1CCC(CC1)C2CCCSC2 MCULE-5671757281 [2,0,0,0,0,0|2,0,0]=4 89 B13R2.3 C1CCC(CC1)C2CCNCC2 MCULE-5636356095 [2,0,0,0,0,0|2,0,0]=4 90 B13R2.3 C1CCC(CC1)C2CCNCC2 MCULE-7795936740 [2,0,0,0,0,0|2,0,0]=4 91 B13R2.3 C1CCC(CC1)N2CCCCC2 MCULE-1043889198 [2,0,0,0,0,0|0,0,0]=2 92 B13R2.3 C1CCC(CC1)N2CCNCC2 MCULE-2410030761 [2,0,0,0,0,0|1,0,0]=3 93 B13R2.3 C1CCC(CC1)N2CCNCC2 MCULE-8125222042 [2,0,0,0,0,0|1,0,0]=3 94 B13R2.3 C1CCC(CC1)N2CCOCC2 MCULE-1072666313 [2,0,0,0,0,0|1,0,0]=3 95 B13R2.3 C1CCN(CC1)C2CCCNC2 MCULE-2302361944 [2,0,0,0,0,0|1,0,0]=3 96 B13R2.3 C1CCN(CC1)C2CCCNC2 MCULE-3254765404 [2,0,0,0,0,0|1,0,0]=3 97 B13R2.3 C1CCN(CC1)C2CCNCC2 MCULE-3434787590 [2,0,0,0,0,0|1,0,0]=3 98 B13R2.3 C1CCN(CC1)C2CCNCC2 MCULE-6651330610 [2,0,0,0,0,0|1,0,0]=3 99 B13R2.3 C1CCN(CC1)C2CCNCC2 MCULE-8608047370 [2,0,0,0,0,0|1,0,0]=3 100 B13R2.3 C1CN(CCN1)C2CCOCC2 MCULE-1127343134 [2,0,0,0,0,0|2,0,0]=4 101 B13R2.3 C1CN(CCN1)C2CCOCC2 MCULE-3468792715 [2,0,0,0,0,0|2,0,0]=4 102 B13R2.3 C1CN(CCN1)C2CCSCC2 MCULE-1894770306 [2,0,0,0,0,0|2,0,0]=4 103 B13R2.3 C1CN(CCN1)C2CCSCC2 MCULE-6613155159 [2,0,0,0,0,0|2,0,0]=4 104 B13R2.3 C1CNCC(C1)N2CCOCC2 MCULE-5369439007 [2,0,0,0,0,0|2,0,0]=4 105 B13R2.3 C1CNCC(C1)N2CCOCC2 MCULE-7574957024 [2,0,0,0,0,0|2,0,0]=4 106 B13R2.3 C1CNCC(C1)N2CCOCC2 MCULE-9017509454 [2,0,0,0,0,0|2,0,0]=4 107 B13R2.3 C1COCC(C1)N2CCNCC2 MCULE-1512591263 [2,0,0,0,0,0|2,0,0]=4 108 B15R2.18914 CC1(CCCCC1)N2CCC(CC2)N MCULE-6733052359 [1,1,0,0,0,0|0,0,1]=3 109 B15R2.18914 CC1(CCNCC1)N2CCC(CC2)O MCULE-3482572647 [1,1,0,0,0,0|1,0,1]=4 110 B15R2.18914 CC1(CCNCC1)N2CCC(CC2)O MCULE-7032565484 [1,1,0,0,0,0|1,0,1]=4 111 B15R2.144145 OC1(CCCCC1)C2(CCCCC2)O MCULE-7564907738 [1,1,0,0,0,0|2,0,0]=4 112 B15R2.26648 CC1CCCCN1C2(CCCC2)CN MCULE-9089160545 [0,1,0,0,1,0|0,0,2]=4 113 B15R2.16332 NC(=O)C1(CCCCC1)N2CCCC2 MCULE-6278086389 [0,1,0,0,1,0|0,0,2]=4 114 B15R2.16332 O=C(O)C1(CCCCC1)N2CCCC2 MCULE-3271291677 [0,1,0,0,1,0|1,0,1]=4 115 B15R2.16332 O=C(O)C1(CCCCC1)N2CCCC2 MCULE-4303244684 [0,1,0,0,1,0|1,0,1]=4 116 B15R2.25878 CN1CCC(CC1)(C#N)N2CCCC2 MCULE-4659825812 [0,1,0,0,1,0|1,0,0]=3 117 B17R2.45320 O=C(O)C1(CCCCCC1)N2CCCCC2 MCULE-3019088820 [0,1,0,0,0,1|1,0,1]=4 118 B17R2.1328104 CC1CCC(CC1)(CN)N2CCCCCC2 MCULE-4284305858 [0,1,0,0,0,1|0,0,2]=4 119 B17R2.165799 CCN1CCN(CC1)C2(CCCCC2)C#N MCULE-7210068410 [0,2,0,0,0,0|1,0,0]=3 120 B17R2.2425 CCC1CCC(CC1)(CN)N2CCCCC2 MCULE-2288926219 [0,2,0,0,0,0|0,0,2]=4 121 B17R2.81624 CC1(CC(CCO1)(C#N)N2CCOCC2)C MCULE-6042562729 [0,2,0,0,0,0|2,0,0]=4 122 B15R2.54 OC1CCCCCC1N2CCCCC2 MCULE-3628581594 [0,0,1,1,0,0|1,0,1]=4 123 B15R2.54 O[C@@H]1CCCCC[C@H]1N2CCCCC2 MCULE-4342476824 [0,0,1,1,0,0|1,0,1]=4 124 B13R2.3211 CC1(CCNCC1)N2CCCC2 MCULE-3021291719 [1,0,0,0,1,0|1,0,1]=4 125 B13R2.2370 NCC1(CCCC1)N2CCCC2 MCULE-1880155180 [0,0,0,0,2,0|0,0,2]=4 126 B13R2.2539 N#CC1(COC1)N2CCNCC2 MCULE-2537929197 [0,0,0,0,2,0|2,0,0]=4 127 B13R2.2539 N#CC1(COC1)N2CCNCC2 MCULE-6428149621 [0,0,0,0,2,0|2,0,0]=4 128 B15R2.7956 NC1(CCCCC1)CN2CCCCC2 MCULE-6782757386 [1,0,0,0,0,1|0,0,1]=3 129 B15R2.7956 NC1(CCCCC1)CN2CCOCC2 MCULE-9212189142 [1,0,0,0,0,1|1,0,1]=4 130 B15R2.7956 OC1(CCCCC1)CN2CCNCC2 MCULE-5526069826 [1,0,0,0,0,1|2,0,0]=4 131 B15R2.7956 OC1(CCCCC1)CN2CCOCC2 MCULE-5557213062 [1,0,0,0,0,1|2,0,0]=4 132 B15R2.7956 OC1(CCOCC1)CN2CCCCC2 MCULE-5950229891 [1,0,0,0,0,1|2,0,0]=4 133 B15R2.7956 [NH2+]1CCN(CC1)CC2(CCCCC2)O MCULE-5053740965 [1,0,0,0,0,1|2,0,0]=4