0 B7R0.6 CC(C)/C=C/C(C)C R289566 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.6 CC(C)CNC(C)C CBR01340 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.6 CC(C)CSC(C)C S547204 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.6 CC(C)NNC(C)C S764884 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.6 CC(O)/C=C/C(C)O S450693 [0,0,0,0,0,0|4,0,0]=4 8 B7R0.6 CN(C)CCN(C)C S745758 [0,0,0,0,0,0|4,0,0]=4 9 B6R0.4 CC(C)OCCN CDS000373 [1,0,0,0,0,0|2,1,0]=4 10 B6R0.4 CCCC=C(C)C S419117 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.4 CCCSC(C)C S570702 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 CSCCC(C)C S351520 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,1,0,0,0,0|2,0,1]=4 16 B8R0.9 CC(C)OCC(O)CCl S553190 [0,1,0,0,0,0|2,1,0]=4 17 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,1,0,0,0,0|3,0,0]=4 18 B8R0.23 CC(C)CC(O)C(C)C S437425 [0,1,0,0,0,0|2,0,0]=3 19 B8R0.23 CC(O)CC(O)C(C)C PH010921 [0,1,0,0,0,0|3,0,0]=4 20 B8R0.29 CC(C)NCC(C)(C)O S509078 [0,1,0,0,0,0|2,0,0]=3 21 B8R0.29 C[N+](=NOC(C)(C)C)C S887382 [0,1,0,0,0,0|2,1,0]=4 22 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,0,0,1,0,0|3,0,0]=4 23 B8R1.3 CC1CCC(CC1)N T138053 [0,0,0,1,0,0|3,0,0]=4 24 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,0,0,1,0,0|3,0,0]=4 25 B8R1.35 CC(C)NCC1CC1 CBR01259 [0,0,0,1,0,0|2,0,0]=3 26 B8R1.51 CC1CCC(N1)(C)C CBR01640 [0,0,0,1,0,0|3,0,0]=4 27 B8R1.51 CC1CNC(C1)(C)C CBR01529 [0,0,0,1,0,0|2,0,0]=3 28 B8R1.51 CC1COC(O1)(C)C T332623 [0,0,0,1,0,0|2,1,0]=4 29 B8R1.51 CC1NC(CO1)(C)C PH016117 [0,0,0,1,0,0|2,1,0]=4 30 B6R0.2 C=C(C)CC(C)C R289256 [0,0,0,0,1,0|1,0,2]=4 31 B6R0.2 CC(=CC(C)C)C R289302 [0,0,0,0,1,0|1,0,1]=3 32 B6R0.2 CC(=CN(C)C)C S365297 [0,0,0,0,1,0|2,0,1]=4 33 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,1,0|2,0,1]=4 34 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,0,0,0,0,1|2,0,1]=4 35 B8R0.28 CC(C)CNCC(C)C S835676 [0,0,0,0,0,1|2,0,0]=3 36 B8R0.28 CC(C)COCC(C)O CDS018532 [0,0,0,0,0,1|2,1,0]=4 37 B5R0.1 CC(C)CCCl S564524 [2,0,0,0,0,0|2,0,0]=4 38 B5R0.1 CNCC(C)C CDS000422 [2,0,0,0,0,0|2,0,0]=4 39 B5R0.2 CCCNCC CDS000615 [2,0,0,0,0,0|2,0,0]=4 40 B5R0.2 CCCOCC CDS000380 [2,0,0,0,0,0|1,1,0]=4 41 B5R0.2 CCNNCC S814563 [2,0,0,0,0,0|2,0,0]=4 42 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.2 CCC(=O)OC(C)C CDS000574 [1,1,0,0,0,0|1,1,0]=4 44 B7R0.2 CCC(O)CC(C)C S447455 [1,1,0,0,0,0|2,0,0]=4 45 B7R0.3 CCCN[C@@H](C)CO PH014617 [1,1,0,0,0,0|2,0,0]=4 46 B7R0.3 CCCN[C@H](C)CO PH014618 [1,1,0,0,0,0|2,0,0]=4 47 B7R0.3 CCCSC(C)CC S570672 [1,1,0,0,0,0|1,0,0]=3 48 B7R0.3 CCSCC(O)CO R161446 [1,1,0,0,0,0|2,0,0]=4 49 B7R0.3 CCSCC(O)CO S327050 [1,1,0,0,0,0|2,0,0]=4 50 B7R0.4 CC(C)CNCCO CBR01428 [1,1,0,0,0,0|2,0,0]=4 51 B7R0.4 CC(C)CSCCO PH017930 [1,1,0,0,0,0|1,0,0]=3 52 B7R0.4 CC(C)OCCCO CBR02059 [1,1,0,0,0,0|1,1,0]=4 53 B7R0.4 CC/C=C/CC(C)C R289604 [1,1,0,0,0,0|2,0,0]=4 54 B7R0.4 CCC/C=C/C(C)C R289590 [1,1,0,0,0,0|2,0,0]=4 55 B7R0.4 CCC/C=C/C(C)C S369713 [1,1,0,0,0,0|2,0,0]=4 56 B7R0.4 CCCCSC(C)C S570605 [1,1,0,0,0,0|1,0,0]=3 57 B7R0.4 CCCSCC(C)C S547131 [1,1,0,0,0,0|1,0,0]=3 58 B7R0.4 COCCNC(C)C CDS000174 [1,1,0,0,0,0|2,0,0]=4 59 B7R0.5 C=C(CCC)C(C)C R289221 [1,1,0,0,0,0|2,0,0]=4 60 B7R0.5 CC/C=C(\C)/C(C)C R289558 [1,1,0,0,0,0|2,0,0]=4 61 B7R0.8 CC(C)(C)SCCO R395358 [1,1,0,0,0,0|2,0,0]=4 62 B7R0.8 CCNCC(C)(C)O S373400 [1,1,0,0,0,0|2,0,0]=4 63 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,1,0,0,1,0|1,0,0]=3 64 B7R0.9 CC(C)CC(C)(C)O S679178 [0,1,0,0,1,0|1,0,0]=3 65 B7R0.9 CC(C)SC(C)(C)C S570680 [0,1,0,0,1,0|0,0,0]=2 66 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,1,0,0,1,0|2,0,0]=4 67 B7R0.9 CN(C)CC(C)(C)N CBR01568 [0,1,0,0,1,0|2,0,0]=4 68 B9R0.1 CCC(C)CCCC(C)C S765406 [0,1,0,0,0,1|2,0,0]=4 69 B9R0.7 CC(C)CCC(=O)C(C)C S450499 [0,1,0,0,0,1|2,0,0]=4 70 B9R0.7 CC(C)NNC(=O)C(C)C PH008978 [0,1,0,0,0,1|2,0,0]=4 71 B9R0.53 CC(C)CS(=O)CC(C)C S767905 [0,1,0,0,0,1|1,0,1]=4 72 B9R0.56 CC(C)CCCC(C)(C)O CDS001576 [0,1,0,0,0,1|2,0,0]=4 73 B9R0.48 CCOC(C)OCC(C)C CDS018832 [0,2,0,0,0,0|1,1,0]=4 74 B9R0.64 CCC(C)(O)CCC(C)C S504955 [0,2,0,0,0,0|2,0,0]=4 75 B9R0.10 CC(C)CC(O)C(C)(C)C S876585 [0,2,0,0,0,0|2,0,0]=4 76 B7R1.3 CC1NCCCS1 T149675 [1,0,0,1,0,0|2,0,0]=4 77 B7R1.3 OC1CCCSC1 S461172 [1,0,0,1,0,0|2,0,0]=4 78 B7R1.7 CCCNC1CC1 CBR00141 [1,0,0,1,0,0|2,0,0]=4 79 B7R1.7 CCNCC1CC1 CBR01783 [1,0,0,1,0,0|2,0,0]=4 80 B7R1.14 CC1(CCCN1)C CDS009329 [1,0,0,1,0,0|2,0,0]=4 81 B7R1.14 CC1(NCCS1)C CDS000182 [1,0,0,1,0,0|2,0,0]=4 82 B7R1.32 CC1(CC1(C)C)C R289647 [0,0,0,1,1,0|1,0,0]=3 83 B9R1.1 N1CC(CCC1C)CC S361844 [0,1,0,1,0,0|2,0,0]=4 84 B9R1.69 C[C@H]1CN([C@H](CN1)C)C PH019511 [0,1,0,1,0,0|2,0,0]=4 85 B9R1.133 CC1(SCC(S1)CO)C T152781 [0,1,0,1,0,0|2,0,0]=4 86 B9R1.133 COC1C=CC(C1)(C)C T243264 [0,1,0,1,0,0|2,0,0]=4 87 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,1,0,1,0,0|2,0,0]=4 88 B9R1.38 CC1CC(C(=O)O1)(C)C PH002288 [0,1,0,1,0,0|1,1,0]=4 89 B9R1.38 N1C(=O)C(CC1C)(C)C S950912 [0,1,0,1,0,0|2,0,0]=4 90 B9R1.137 CC(C)NC(=O)C1CC1 R156906 [0,1,0,1,0,0|2,0,0]=4 91 B9R1.137 CC(C)NC(=O)C1CC1 S619825 [0,1,0,1,0,0|2,0,0]=4