0 B21R3.613 C=C(C)c1ccc2c(c[nH]c2c1)CN3CCOCC3 271570a_100000694244_200025707367 [0,0,0,0,0,0|2,0,0]=2 1 B21R3.613 O=[N+]([O-])c1ccc2c(n[nH]c2c1)CN3CCOCC3 270004a_100015191051_100000050627 [0,0,0,0,0,0|2,0,1]=3 2 B21R3.613 O=[N+]([O-])c1ccc2c(n[nH]c2c1)CN3CCSCC3 270004a_100000737611_100000050627 [0,0,0,0,0,0|2,1,1]=4 3 B20R3.80 C=Cc1ccc2c(c[nH]c2c1)CN3CCOCC3 271570a_100011290941_200025707367 [1,0,0,0,0,0|1,0,0]=2 4 B20R3.80 CSc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_200000210301_200025707367 [1,0,0,0,0,0|2,0,0]=3 5 B20R3.80 O=Cc1ccc2c(c[nH]c2c1)SC3CCCCC3 62a_100000210327_200010296436 [1,0,0,0,0,0|3,0,0]=4 6 B20R3.80 [13CH3]Sc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_200025704644_200025707367 [1,0,0,0,0,0|2,0,0]=3 7 B22R3.1245 COC(=O)c1ccc2c(c[nH]c2c1)SC3CCCCC3 62a_100000210327_100010236148 [0,1,0,0,0,0|3,0,0]=4 8 B22R3.1245 COC(=O)c1ccc2c(c[nH]c2n1)SC3CCOCC3 62a_100010295719_100011324220 [0,1,0,0,0,0|3,0,0]=4 9 B22R3.1245 COC(=O)c1ccc2c(n[nH]c2c1)CN3CC=CCC3 270004a_100000698166_100010186054 [0,1,0,0,0,0|2,0,1]=4 10 B22R3.1245 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCCOC3 270004a_100000131196_100010186054 [0,1,0,0,0,0|3,0,0]=4 11 B22R3.1245 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCOCC3 270004a_100015191051_100010186054 [0,1,0,0,0,0|1,0,0]=2 12 B22R3.1245 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCSCC3 270004a_100000737611_100010186054 [0,1,0,0,0,0|1,1,0]=3 13 B22R3.11158749 C[C@H]1COCCN1Cc2n[nH]c3c2ccc(c3)[N+](=O)[O-] 270004a_100009815349_100000050627 [0,1,0,0,0,0|2,0,1]=4 14 B22R3.41755106 CC1CN(CCO1)Cc2n[nH]c3c2ccc(c3)[N+](=O)[O-] 270004a_100000729577_100000050627 [0,1,0,0,0,0|2,0,1]=4 15 B22R3.41755106 O=[N+]([O-])c1ccc2c(n[nH]c2c1)CN3CCOC(C3)O 270004a_100000688207_100000050627 [0,1,0,0,0,0|2,0,1]=4 16 B20R2.10673 NC(=O)c1cccc(c1)NCCCN2CCOCC2 34a_100000217337_100000748698 [0,0,1,0,0,0|1,0,2]=4 17 B20R2.10673 O=C(O)c1cccc(c1)CNCCN2CCOCC2 269956a_100000752609_100000753993 [0,0,1,0,0,0|2,0,1]=4 18 B20R2.1966882 CCOCCNCc1n[nH]c2c1ccc(c2)[N+](=O)[O-] 270004a_102516460346_100000050627 [0,0,1,0,0,0|2,0,1]=4 19 B20R2.2047555 COCCN(C)Cc1n[nH]c2c1ccc(c2)[N+](=O)[O-] 270004a_100000743101_100000050627 [0,0,1,0,0,0|2,0,1]=4 20 B20R2.2806271 CCN(CCO)Cc1n[nH]c2c1ccc(c2)[N+](=O)[O-] 270004a_100000210973_100000050627 [0,0,1,0,0,0|2,0,1]=4 21 B22R4.27064756 c1cc2c(c[nH]c2cc1C3CC3)CN4CCOCC4 271570a_100011220607_200025707367 [0,0,0,1,0,0|2,0,1]=4 22 B20R3.489 CC(=O)c1ccc2c(c[nH]c2c1)C3CCCCC3 1458a_100015368305_200000210301 [0,0,0,0,1,0|3,0,0]=4 23 B20R3.489 [13CH3]C(=O)c1ccc2c(c[nH]c2c1)C3CCCCC3 1458a_100015368305_200025704644 [0,0,0,0,1,0|3,0,0]=4 24 B20R3.15941 O=[N+]([O-])c1ccc2c(n[nH]c2c1)CN3CCCC3 270004a_100000188435_100000050627 [0,0,0,0,1,0|2,0,1]=4 25 B22R3.1331 CC(=Cc1ccc2c(c[nH]c2c1)CN3CCOCC3)C 271570a_100102525489_200025707367 [0,0,0,0,0,1|2,0,0]=3 26 B22R3.1331 CC(C)Sc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100000210206_200025707367 [0,0,0,0,0,1|2,0,1]=4 27 B22R3.784799 O=[N+]([O-])c1ccc2c(n[nH]c2c1)CN3CCCOCC3 270004a_100000685342_100000050627 [0,0,0,0,0,1|2,0,1]=4 28 B19R2.1657676 CCOCCCSc1c[nH]c2c1ccc(c2)C=O 62a_100012232248_200010296436 [1,0,1,0,0,0|2,0,0]=4 29 B19R3.99 Brc1ccc2c(n[nH]c2c1)CN3CCOCC3 270004a_100015191051_100009817233 [2,0,0,0,0,0|2,0,0]=4 30 B19R3.99 Brc1cnc2c(c[nH]c2c1)CN3CCOCC3 270004a_100015191051_100010168556 [2,0,0,0,0,0|2,0,0]=4 31 B19R3.99 Clc1ccc2c(n[nH]c2c1)CN3CCOCC3 270004a_100015191051_100000086628 [2,0,0,0,0,0|2,0,0]=4 32 B19R3.99 Fc1ccc2c(n[nH]c2c1)CN3CCOCC3 270004a_100015191051_100000086633 [2,0,0,0,0,0|2,0,0]=4 33 B19R3.99 Oc1ccc2c(c[nH]c2c1)CN3CCOCC3 271570a_203496583355_200025707367 [2,0,0,0,0,0|0,0,0]=2 34 B21R2.12986 NC(=O)c1cccc(c1)NC(=O)CCN2CCOCC2 22a_100000217337_100000749337 [0,1,1,0,0,0|1,0,1]=4 35 B21R2.1934058 CCCCCNCc1n[nH]c2c1ccc(c2)C(=O)OC 270004a_100000209983_100010186054 [0,1,1,0,0,0|2,0,0]=4 36 B21R2.1934058 CCOCCCSc1c[nH]c2c1ccc(c2)C(=O)OC 62a_100012232248_100010236148 [0,1,1,0,0,0|2,0,0]=4 37 B21R2.1934058 CCOCCNCc1n[nH]c2c1ccc(c2)C(=O)OC 270004a_102516460346_100010186054 [0,1,1,0,0,0|1,0,0]=3 38 B21R2.1934058 CCSCCNCc1n[nH]c2c1ccc(c2)C(=O)OC 270004a_100000106463_100010186054 [0,1,1,0,0,0|1,1,0]=4 39 B21R2.2087744 CCCCN(C)Cc1n[nH]c2c1ccc(c2)C(=O)OC 270004a_100000207549_100010186054 [0,1,1,0,0,0|2,0,0]=4 40 B21R2.2087744 COC(=O)c1ccc2c(n[nH]c2c1)CN(C)CCSC 270004a_100000686725_100010186054 [0,1,1,0,0,0|1,1,0]=4 41 B21R2.2087744 COCCN(C)Cc1n[nH]c2c1ccc(c2)C(=O)OC 270004a_100000743101_100010186054 [0,1,1,0,0,0|1,0,0]=3 42 B21R2.3426028 CCCN(CC)Cc1n[nH]c2c1ccc(c2)C(=O)OC 270004a_100000226822_100010186054 [0,1,1,0,0,0|2,0,0]=4 43 B21R2.3426028 CCN(CCO)Cc1n[nH]c2c1ccc(c2)C(=O)OC 270004a_100000210973_100010186054 [0,1,1,0,0,0|1,0,0]=3 44 B21R3.662 C=C=Cc1ccc2c(c[nH]c2c1)CN3CCOCC3 271570a_100015277604_200025707367 [1,1,0,0,0,0|1,0,0]=3 45 B21R3.662 CC=Cc1ccc2c(c[nH]c2c1)CN3CCOCC3 271570a_100016259895_200025707367 [1,1,0,0,0,0|1,0,0]=3 46 B21R3.662 CCSc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100000210202_200025707367 [1,1,0,0,0,0|1,0,1]=4 47 B21R3.662 FCSc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100015361967_200025707367 [1,1,0,0,0,0|1,0,1]=4 48 B21R3.912 COC(=O)c1ccc2c(c[nH]c2c1)C3=CCOCC3 271570a_100000070234_100010236148 [0,1,0,0,1,0|1,0,1]=4 49 B21R3.912 COC(=O)c1cnc2c(n[nH]c2c1)N3CCOCC3 27a_100015191051_100010289626 [0,1,0,0,1,0|2,0,0]=4 50 B21R3.31893 COC(=O)c1ccc2c(c[nH]c2c1)C=C3CCCC3 271570a_100010378317_100010236148 [0,1,0,0,1,0|1,0,1]=4 51 B21R3.31893 COC(=O)c1ccc2c(c[nH]c2c1)SC3CCCC3 62a_100011217020_100010236148 [0,1,0,0,1,0|2,0,0]=4 52 B21R3.31893 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCCC3 270004a_100000188435_100010186054 [0,1,0,0,1,0|1,0,0]=3 53 B21R3.31893 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCSC3 270004a_100011215254_100010186054 [0,1,0,0,1,0|1,1,0]=4 54 B23R3.4641 CC(=C(C)c1ccc2c(c[nH]c2c1)CN3CCOCC3)C 271570a_200000049429_200025707367 [0,1,0,0,0,1|2,0,0]=4 55 B23R3.5121 CC(CO)Sc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100012180447_200025707367 [0,1,0,0,0,1|1,0,1]=4 56 B23R3.5121 COC(C)Sc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100009879195_200025707367 [0,1,0,0,0,1|1,0,1]=4 57 B23R3.5121 C[C@H](CO)Sc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100016084084_200025707367 [0,1,0,0,0,1|1,0,1]=4 58 B23R3.70769 COC(=O)c1ccc2c(c[nH]c2c1)SCC3CCCCC3 62a_100000211423_100010236148 [0,1,0,0,0,1|2,0,0]=4 59 B23R3.70769 COC(=O)c1ccc2c(c[nH]c2c1)SCC3CCOCC3 62a_100000754603_100010236148 [0,1,0,0,0,1|1,0,0]=3 60 B23R3.70769 COC(=O)c1ccc2c(c[nH]c2n1)SCC3CCOCC3 62a_100010295719_100000749018 [0,1,0,0,0,1|2,0,0]=4 61 B23R3.70769 COC(=O)c1ccc2c(n[nH]c2c1)CNC3CCOCC3 270004a_100000741149_100010186054 [0,1,0,0,0,1|2,0,0]=4 62 B23R3.70769 COC(=O)c1ccc2c(n[nH]c2c1)SCC3CCOCC3 62a_100000754603_100010186053 [0,1,0,0,0,1|2,0,0]=4 63 B23R3.70769 COC(=O)c1cnc2c(c[nH]c2c1)SCC3CCOCC3 62a_100000754603_100010168563 [0,1,0,0,0,1|2,0,0]=4 64 B23R3.1384245 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCCCCC3 270004a_100000185865_100010186054 [0,1,0,0,0,1|2,0,0]=4 65 B23R3.1384245 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCCOCC3 270004a_100000685342_100010186054 [0,1,0,0,0,1|1,0,0]=3 66 B23R3.70755 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCCCC3C 270004a_100000211376_100010186054 [0,2,0,0,0,0|2,0,0]=4 67 B23R3.70755 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCOC[C@@H]3C 270004a_100009815349_100010186054 [0,2,0,0,0,0|1,0,0]=3 68 B23R3.70770 C=C1CCN(CC1)Cc2n[nH]c3c2ccc(c3)C(=O)OC 270004a_100000752442_100010186054 [0,2,0,0,0,0|2,0,0]=4 69 B23R3.70770 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCC(CC3)C 270004a_100000188429_100010186054 [0,2,0,0,0,0|2,0,0]=4 70 B23R3.70770 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCC(CC3)F 270004a_100015193889_100010186054 [0,2,0,0,0,0|2,0,0]=4 71 B23R3.70770 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCC(CC3)O 270004a_100025773856_100010186054 [0,2,0,0,0,0|2,0,0]=4 72 B23R3.70770 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCN(CC3)C 270004a_100000188432_100010186054 [0,2,0,0,0,0|2,0,0]=4 73 B23R3.70770 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCS(=O)CC3 270004a_100000752083_100010186054 [0,2,0,0,0,0|1,1,0]=4 74 B23R3.1384246 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCCC(C3)F 270004a_100000697950_100010186054 [0,2,0,0,0,0|2,0,0]=4 75 B23R3.1384246 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCCC(C3)O 270004a_100000211013_100010186054 [0,2,0,0,0,0|2,0,0]=4 76 B23R3.1384246 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCC[C@@H](C3)C 270004a_100000717927_100010186054 [0,2,0,0,0,0|2,0,0]=4 77 B23R3.1384246 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCOC(=O)C3 270004a_100000131268_100010186054 [0,2,0,0,0,0|1,0,1]=4 78 B23R3.1384246 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCOC(C3)C 270004a_100000729577_100010186054 [0,2,0,0,0,0|1,0,0]=3 79 B23R3.1384246 COC(=O)c1ccc2c(n[nH]c2c1)CN3CCOC(C3)O 270004a_100000688207_100010186054 [0,2,0,0,0,0|1,0,0]=3 80 B23R3.25269642 COC(=O)c1ccc2c(cn(c2c1)C)SC3CCOCC3 62a_100010163953_100011324220 [0,2,0,0,0,0|2,0,0]=4 81 B23R4.792692 COC(=O)c1ccc2c(n[nH]c2c1)CN3CC4CC4C3 270004a_100000741873_100010186054 [0,1,0,1,0,0|2,0,0]=4 82 B19R3.2867 O=Cc1ccc2c(c[nH]c2c1)SC3CCCC3 62a_100011217020_200010296436 [1,0,0,0,1,0|2,0,0]=4 83 B21R2.12973 O=C(O)c1cccc(c1)CNCCCN2CCOCC2 269956a_100000752609_100000760944 [0,0,1,0,0,1|0,0,2]=4 84 B21R3.4571 O=Cc1ccc2c(c[nH]c2c1)SCC3CCCCC3 62a_100000211423_200010296436 [1,0,0,0,0,1|2,0,0]=4 85 B21R3.4571 O=Cc1ccc2c(c[nH]c2c1)SCC3CCOCC3 62a_100000754603_200010296436 [1,0,0,0,0,1|1,0,0]=3 86 B21R3.4571 O=Cc1ccc2c(n[nH]c2c1)SCC3CCOCC3 62a_100000754603_100010231508 [1,0,0,0,0,1|2,0,0]=4 87 B23R3.18295 C=C(C)CSc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100000748629_200025707367 [0,0,0,0,0,2|2,0,0]=4 88 B23R3.18295 C=C(F)CSc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100000042424_200025707367 [0,0,0,0,0,2|2,0,0]=4 89 B23R3.18295 CC(O)C=Cc1ccc2c(c[nH]c2c1)CN3CCOCC3 271570a_200011019289_200025707367 [0,0,0,0,0,2|1,0,1]=4 90 B23R3.18295 CC(O)CSc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100011218427_200025707367 [0,0,0,0,0,2|1,0,1]=4 91 B23R3.18295 C[C@@H](O)CSc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100009817552_200025707367 [0,0,0,0,0,2|1,0,1]=4 92 B23R3.18295 NC(=O)CSc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100000747473_200025707367 [0,0,0,0,0,2|1,0,0]=3 93 B23R3.18295 O=C([O-])CSc1ccc2c(c[nH]c2c1)CN3CCOCC3 62a_100020667443_200025707367 [0,0,0,0,0,2|0,0,1]=3 94 B23R3.1442105 CC(=O)Nc1ccc2nc(ccc2c1)CN3CCOCC3 270004a_100015191051_200000050849 [0,0,0,0,0,2|2,0,0]=4