0 B7R0.11 C=CCC(C)(C)CO T273422 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.11 C=CCC(C)(O)CC S411957 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.11 CCCC(C)(C)CC R289418 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.11 CCCC(C)(O)CC S426865 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.11 CCC[N+](C)(C)CC S765708 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.11 CNCC(C)(C)CO CBR00150 [0,0,0,0,0,0|2,0,2]=4 6 B7R0.11 COC(C)(C)CCN CBR01630 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.11 COCC(C)(C)CN CBR00889 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.1 C(=O)CC(C)OC T278319 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.1 CCC(C)CCN CBR00385 [1,0,0,0,0,0|3,0,0]=4 10 B6R0.1 CCCC(C)NC PH018184 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.1 CNC(C)CCO CBR02003 [1,0,0,0,0,0|3,0,0]=4 12 B6R0.5 C(=C\C(C)(C)C)\C S411922 [1,0,0,0,0,0|1,0,2]=4 13 B6R0.5 C(=C\C(C)(C)C)\C S437441 [1,0,0,0,0,0|1,0,2]=4 14 B6R0.5 C=CCC(C)(C)O S437506 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.5 CC(C)(C)/C=N/O PH009800 [1,0,0,0,0,0|1,0,2]=4 16 B6R0.5 CC(C)(C)CC#N PH014763 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.5 CC(C)(C)CCCl S416630 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.5 CC(C)(C)NC#N S435139 [1,0,0,0,0,0|3,0,0]=4 19 B6R0.5 CC(C)(Cl)CCCl S434116 [1,0,0,0,0,0|3,0,0]=4 20 B6R0.5 CC(C)(F)CCO PH018175 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.5 CC(C)(O)C#CBr S881309 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.5 CC(C)(O)CCCl CDS019086 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.5 CC(C)(O)CCN CDS019270 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.5 CCNC(C)(C)C CDS000392 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.5 CNCC(C)(C)C CBR00855 [1,0,0,0,0,0|0,0,2]=3 26 B6R0.5 CNCC(C)(C)C CDS011416 [1,0,0,0,0,0|0,0,2]=3 27 B6R0.5 COCC(C)(C)N CBR00858 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.8 C(=O)C(C)(C)CO R425931 [1,0,0,0,0,0|3,0,0]=4 29 B6R0.8 C=CC(C)(C)CC R289280 [1,0,0,0,0,0|1,0,2]=4 30 B6R0.8 CC(C)(C#N)CCl PH008506 [1,0,0,0,0,0|3,0,0]=4 31 B6R0.8 [NH2+](C)C(C)(C)CO R258164 [1,0,0,0,0,0|2,0,0]=3 32 B8R0.12 C=CCC(C)(C)C(=O)C T292311 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.30 CC(C)(CCO)CCO PH007871 [0,1,0,0,0,0|3,0,0]=4 35 B8R0.34 CNC(C)(C)CC(C)O PH007127 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [0,1,0,0,0,0|1,0,1]=3 37 B8R1.19 C[N+]1=COCC1(C)C S618810 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.51 CC1CNC(C1)(C)C CBR01529 [0,0,0,1,0,0|2,0,1]=4 39 B8R1.51 CC1COC(O1)(C)C T332623 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.72 CC1(CCCCN1)C PH019129 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.72 CC1(CCNCC1)C CDS012487 [0,0,0,1,0,0|3,0,0]=4 42 B8R1.72 CC1(CNCCN1)C CDS009230 [0,0,0,1,0,0|1,0,2]=4 43 B8R1.72 CC1(CNCCO1)C CDS019319 [0,0,0,1,0,0|0,0,2]=3 44 B8R1.82 CNC1(CC1)COC CBR00893 [0,0,0,1,0,0|2,0,1]=4 45 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|2,0,0]=4 46 B5R0.1 CC(C)CCCl S564524 [2,0,0,0,0,0|2,0,0]=4 47 B5R0.1 CC(O)CNN CBR01627 [2,0,0,0,0,0|1,0,1]=4 48 B5R0.1 CNCC(C)C CDS000422 [2,0,0,0,0,0|0,0,2]=4 49 B5R0.2 COCCSC S698245 [2,0,0,0,0,0|1,0,1]=4 50 B5R0.4 CC(C)(O)CN CDS007515 [2,0,0,0,0,0|0,0,1]=3 51 B7R0.7 CCOC(C)CCO S322008 [1,1,0,0,0,0|2,0,0]=4 52 B7R0.7 CCOC(C)CNC CBR01487 [1,1,0,0,0,0|0,0,2]=4 53 B7R0.8 CC(C)(C)SCCO R395358 [1,1,0,0,0,0|2,0,0]=4 54 B7R0.8 CCNCC(C)(C)O S373400 [1,1,0,0,0,0|0,0,2]=4 55 B7R0.8 CNCCC(C)(C)O CBR00149 [1,1,0,0,0,0|0,0,2]=4 56 B7R0.9 CC(C)CC(C)(C)O S679178 [1,1,0,0,0,0|1,0,1]=4 57 B7R0.14 C=CC(C)C(C)(C)O S433365 [1,1,0,0,0,0|1,0,1]=4 58 B7R0.13 C=C(C)C(C)(C)CO S988618 [1,1,0,0,0,0|2,0,0]=4 59 B7R0.13 CC(O)C(C)(C)CO S368474 [1,1,0,0,0,0|2,0,0]=4 60 B7R0.13 COC(C)(C)C(=O)O CDS009439 [1,1,0,0,0,0|1,0,1]=4 61 B7R0.18 CCC(C)(CO)CO R276413 [1,1,0,0,0,0|2,0,0]=4 62 B9R0.22 CCC(C)OC(C)(C)OC PH007359 [0,2,0,0,0,0|1,0,1]=4 63 B7R1.1 COC1CCNC1 CDS009205 [1,0,0,1,0,0|0,0,2]=4 64 B7R1.3 CC1CNCCO1 CDS022716 [1,0,0,1,0,0|0,0,2]=4 65 B7R1.26 CC(C)(C)C1CO1 CDS001448 [1,0,0,1,0,0|1,0,1]=4 66 B7R1.26 CC(C)(O)C1CC1 S671177 [1,0,0,1,0,0|1,0,1]=4 67 B7R1.29 CCC1(CC1)CN CBR02370 [1,0,0,1,0,0|1,0,1]=4 68 B9R1.133 CC1(OCC(O1)CI)C PH002948 [0,1,0,1,0,0|2,0,0]=4 69 B9R1.133 CC1(OC[C@@H](O1)CN)C CDS008851 [0,1,0,1,0,0|2,0,0]=4 70 B9R1.66 CC1(CC(CCO1)N)C CDS009920 [0,1,0,1,0,0|1,0,1]=4 71 B9R1.134 CC1(OCCO1)CCN SYX00214 [0,1,0,1,0,0|2,0,0]=4 72 B9R1.134 CNCC1(OCCO1)C S935581 [0,1,0,1,0,0|0,0,2]=4 73 B9R1.134 [NH2+](C)CC1(OCCO1)C S17230 [0,1,0,1,0,0|0,0,2]=4