0 B9R0.44 C[N+](C)(C)CC(O)CC#N S343781 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.21 CC(C)(C)NCCCCl PH013728 [1,0,0,0,0,0|2,0,1]=4 2 B8R0.21 CC(C)(C)NCCCN CDS003052 [1,0,0,0,0,0|2,0,1]=4 3 B8R0.21 CC(C)(C)NCCCO PH012685 [1,0,0,0,0,0|1,0,2]=4 4 B8R0.21 CC(C)(C)OCCCCl S261300 [1,0,0,0,0,0|2,0,1]=4 5 B8R0.21 CC(C)(S)CCOC=O CDS012047 [1,0,0,0,0,0|2,0,0]=3 6 B8R0.21 CCCCCC(C)(C)O S431567 [1,0,0,0,0,0|2,0,1]=4 7 B8R0.21 CCCCSC(C)(C)C S570575 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.21 C[Si](C)(C)CCCCO S827878 [1,0,0,0,0,0|0,1,2]=4 9 B8R0.24 C=C(CO)CC(C)(C)C S448338 [1,0,0,0,0,0|0,0,3]=4 10 B8R0.24 C=CC(C)CC(C)(C)C S431591 [1,0,0,0,0,0|0,0,1]=2 11 B8R0.24 CC(CS)CC(C)(C)C S663433 [1,0,0,0,0,0|0,1,0]=2 12 B10R0.31 CC(CC(=O)O)CC(C)(C)C S415006 [0,1,0,0,0,0|0,0,0]=1 13 B10R0.31 C[N+](C)(C)C[C@@H](O)CC(=O)[O-] CDS013585 [0,1,0,0,0,0|2,0,0]=3 14 B10R1.33 CC1(CC(C(C1)CO)O)C T215082 [0,0,0,1,0,0|1,0,2]=4 15 B10R1.329 CC1=CC(=O)OC(C1)(C)C S346292 [0,0,0,1,0,0|1,0,2]=4 16 B10R1.329 CC1=NC(=O)NC(C1)(C)C S756296 [0,0,0,1,0,0|2,0,1]=4 17 B10R1.329 CC1CC(CC(C1)(C)C)N PH009940 [0,0,0,1,0,0|1,0,1]=3 18 B10R1.329 CC1CC(CC(C1)(C)C)O S419001 [0,0,0,1,0,0|0,0,2]=3 19 B10R1.329 CC1CC(NC(C1)(C)C)C PH012624 [0,0,0,1,0,0|2,0,1]=4 20 B8R0.14 C=CCC(O)C(C)(C)C PH009857 [0,0,0,0,1,0|2,0,0]=3 21 B8R0.14 CCCC(C)C(C)(C)O S433187 [0,0,0,0,1,0|2,0,1]=4 22 B8R0.14 CCCC(O)C(C)(C)C S431532 [0,0,0,0,1,0|2,0,1]=4 23 B7R0.2 C=CC(O)CC(C)C PH008414 [2,0,0,0,0,0|1,0,1]=4 24 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [2,0,0,0,0,0|1,0,1]=4 25 B7R0.2 CC(CCl)CN(C)C R276561 [2,0,0,0,0,0|2,0,0]=4 26 B7R0.2 CC(CN)CN(C)C CBR00154 [2,0,0,0,0,0|2,0,0]=4 27 B7R0.2 CCC(O)CC(C)C S447455 [2,0,0,0,0,0|1,0,1]=4 28 B7R0.7 C=CCC(O)CCC S350389 [2,0,0,0,0,0|2,0,0]=4 29 B7R0.7 CCCC(C)CC#N PH002982 [2,0,0,0,0,0|1,0,1]=4 30 B7R0.8 CC(C)(C)SCCO R395358 [2,0,0,0,0,0|1,0,1]=4 31 B7R0.8 CCCC[N+](C)(C)C S949825 [2,0,0,0,0,0|1,0,1]=4 32 B7R0.8 C[N+](C)(C)CCCO S937398 [2,0,0,0,0,0|1,0,1]=4 33 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [2,0,0,0,0,0|1,0,1]=4 34 B7R0.9 CC(C)CC(C)(C)N CBR01536 [2,0,0,0,0,0|1,0,0]=3 35 B7R0.9 CC(C)CC(C)(C)O S679178 [2,0,0,0,0,0|1,0,0]=3 36 B7R0.9 CC(C)SC(C)(C)C S570680 [2,0,0,0,0,0|1,0,0]=3 37 B7R0.9 CC(O)CC(C)(C)S CDS012171 [2,0,0,0,0,0|1,0,1]=4 38 B7R0.9 CN(C)CC(C)(C)N CBR01568 [2,0,0,0,0,0|2,0,0]=4 39 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [1,1,0,0,0,0|1,0,0]=3 40 B9R0.3 CCCCC(O)C(C)(C)C S416975 [1,1,0,0,0,0|1,0,1]=4 41 B9R0.38 CC(C)(C)NCCCCN PH001116 [1,1,0,0,0,0|1,0,1]=4 42 B9R0.38 CC(C)(C)NCCCCO PH010144 [1,1,0,0,0,0|0,0,2]=4 43 B9R0.56 CC(=O)O[Hg]CC(C)(C)C S881805 [1,1,0,0,0,0|2,0,0]=4 44 B9R0.56 CC(C)(C)SCCC(=O)O PH010949 [1,1,0,0,0,0|1,0,0]=3 45 B9R0.22 CCC(C)OC(C)(C)OC PH007359 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.30 CC(C)(C)CC(C)(O)CO S291439 [1,1,0,0,0,0|0,0,1]=3 47 B9R0.30 CSC(C)(C)CC(C)(C)C S919306 [1,1,0,0,0,0|1,0,1]=4 48 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [1,1,0,0,0,0|1,0,0]=3 49 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O CDS005404 [0,1,0,0,1,0|1,0,0]=3 50 B11R0.34 CC(C)(C)CC(=O)NCC(=O)O R407771 [0,2,0,0,0,0|1,0,1]=4 51 B11R0.119 COC(=O)CC(=O)CC(C)(C)C PH015912 [0,2,0,0,0,0|1,0,1]=4 52 B11R0.245 C=CCNC(C)(C)CC(C)(C)C PH007128 [0,2,0,0,0,0|1,0,0]=3 53 B11R0.208 CC(=CC(C)(C)CC(C)(C)C)C S430013 [0,2,0,0,0,0|1,0,1]=4 54 B11R0.208 CC(=O)NC(C)(C)CC(C)(C)C R701432 [0,2,0,0,0,0|1,0,0]=3 55 B9R1.34 CC1CC(=O)CC(C1)C S419052 [1,0,0,1,0,0|0,0,0]=2 56 B9R1.34 C[C@@H]1C[C@@H](C[C@@H](C1)C)O PH019597 [1,0,0,1,0,0|0,0,2]=4 57 B9R1.38 CC1CC(C(=O)O1)(C)C PH002288 [1,0,0,1,0,0|1,0,0]=3 58 B9R1.38 N1C(=O)C(CC1C)(C)C S950912 [1,0,0,1,0,0|1,0,0]=3 59 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [1,0,0,1,0,0|1,0,0]=3 60 B9R1.36 CC1(CC(C(C1)Br)Br)C T239070 [1,0,0,1,0,0|2,0,0]=4 61 B9R1.36 CC1(CC(C(C1)O)O)C T239062 [1,0,0,1,0,0|1,0,1]=4 62 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [1,0,0,1,0,0|1,0,0]=3 63 B11R1.325 CC1CC(N(C(C1)(C)C)C)C PH012628 [0,1,0,1,0,0|1,0,1]=4 64 B11R1.10 C=CC1OC(CC(O1)(C)C)C S553247 [0,1,0,1,0,0|2,0,0]=4 65 B11R1.10 CCC1=CC(=O)CC(C1)(C)C T287865 [0,1,0,1,0,0|0,0,2]=4 66 B11R1.10 CNC1=CC(=O)CC(C1)(C)C S897388 [0,1,0,1,0,0|0,0,2]=4 67 B11R1.940 C(=O)[C@@H]1OC(O[C@H]1CO)(C)C T256994 [0,1,0,1,0,0|2,0,0]=4 68 B11R1.1362 CC1(CC(CC(C1)(C)C)N)C PH015354 [0,1,0,1,0,0|1,0,1]=4 69 B11R1.1362 CC1(CC(CC(C1)(C)C)O)C R750905 [0,1,0,1,0,0|0,0,2]=4 70 B11R1.316 CC1C(CCC1C(C)(C)C)O S793078 [0,1,0,1,0,0|1,0,1]=4 71 B11R1.1361 CC1(CC(=O)C(C(=O)C1)Br)C S812110 [0,1,0,1,0,0|1,0,1]=4 72 B11R1.1361 CC1CC(CC(=O)C1=O)(C)C S17354 [0,1,0,1,0,0|0,0,1]=3 73 B11R2.739 C1(CC2CC1C(C2)(C)C)O T258679 [0,0,0,2,0,0|0,0,2]=4 74 B11R2.739 CC1(CC2CC(=O)C1C2)C T245739 [0,0,0,2,0,0|0,0,0]=2 75 B7R0.14 C/C=C(\C)/C(C)(C)C R289345 [1,0,0,0,1,0|1,0,1]=4 76 B7R0.14 C=CC(C)C(C)(C)O S433365 [1,0,0,0,1,0|1,0,1]=4