0 B6R0.1 C(=O)CC(C)OC T278319 [0,0,0,0,0,0|2,1,1]=4 1 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.1 C/C=C\C(C)CC R289485 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.1 CC(CO)CCN CDS000171 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.1 CC/C=C(\C)/CC R289574 [0,0,0,0,0,0|2,0,2]=4 5 B6R0.1 CC/C=C(\C)/CC R289582 [0,0,0,0,0,0|2,0,2]=4 6 B6R0.1 CCC(C)CCN CBR00385 [0,0,0,0,0,0|2,0,1]=3 7 B6R0.1 CCC(C)NC=O S620394 [0,0,0,0,0,0|0,1,2]=3 8 B6R0.1 CCCC(C)NC PH018184 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.1 CCCC(N)CC CBR01120 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.1 CCNC(C)CC CBR00870 [0,0,0,0,0,0|1,0,2]=3 11 B6R0.1 CC[C@@H](N)CC#N CDS005516 [0,0,0,0,0,0|3,0,1]=4 12 B6R0.1 CC[C@H](N)COC PH019017 [0,0,0,0,0,0|4,0,0]=4 13 B6R0.1 CNC(C)CCO CBR02003 [0,0,0,0,0,0|2,1,1]=4 14 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,0,0,0,0,0|3,0,1]=4 15 B5R0.1 C(=O)NC(C)C S378380 [1,0,0,0,0,0|0,1,2]=4 16 B5R0.1 CC(C)C=NO S388378 [1,0,0,0,0,0|2,1,0]=4 17 B5R0.1 CC(C)CCCl S564524 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.1 CNCC(C)C CDS000422 [1,0,0,0,0,0|3,0,0]=4 19 B5R0.2 C=C=CCCI T230871 [1,0,0,0,0,0|3,0,0]=4 20 B5R0.2 CCC/C=N/O S429139 [1,0,0,0,0,0|2,1,0]=4 21 B5R0.2 CCCCSC S447420 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.2 CCCC[Hg]Cl S829617 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.2 CCCNCC CDS000615 [1,0,0,0,0,0|1,0,2]=4 24 B5R0.2 CCCOCC CDS000380 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.3 C/C(=N\O)/CS R262161 [1,0,0,0,0,0|1,1,1]=4 26 B5R0.3 CC(CN)CO CDS010871 [1,0,0,0,0,0|1,1,1]=4 27 B5R0.3 CCC(C)NN PH019109 [1,0,0,0,0,0|1,0,1]=3 28 B5R0.3 CCC(N)CC TMT00064 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.3 CCC(O)CBr PH018186 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.3 CCC(O)CN CDS000624 [1,0,0,0,0,0|2,0,1]=4 31 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,1,0,0,0,0|1,1,1]=4 32 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,1,0,0,0,0|1,1,1]=4 33 B7R0.3 C=CCSC(C)CC S366307 [0,1,0,0,0,0|2,0,1]=4 34 B7R0.3 CCCSC(C)CC S570672 [0,1,0,0,0,0|2,0,1]=4 35 B7R0.5 CCCC(C)C(C)O S433373 [0,1,0,0,0,0|2,0,1]=4 36 B7R0.7 CCCC(C)CC#N PH002982 [0,1,0,0,0,0|2,0,1]=4 37 B7R0.7 CCOC(C)CCO S322008 [0,1,0,0,0,0|1,1,1]=4 38 B7R0.7 CCOC(C)CNC CBR01487 [0,1,0,0,0,0|2,0,1]=4 39 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [0,1,0,0,0,0|2,1,0]=4 40 B7R0.11 C=CCC(C)(O)CC S411957 [0,1,0,0,0,0|2,0,1]=4 41 B7R0.11 CCCC(C)(C)CC R289418 [0,1,0,0,0,0|2,0,1]=4 42 B7R0.11 CCCC(C)(O)CC S426865 [0,1,0,0,0,0|2,0,1]=4 43 B7R0.12 CCC(CC)N=C=O CDS019809 [0,1,0,0,0,0|0,1,0]=2 44 B7R0.12 CCN[C@H](CC)CO PH018891 [0,1,0,0,0,0|1,0,2]=4 45 B7R0.12 CCOC(CC)CN CBR01063 [0,1,0,0,0,0|2,0,1]=4 46 B7R1.1 CCC1C=CCC1 S416223 [0,0,0,1,0,0|2,0,1]=4 47 B7R1.2 CC1CCC(N1)C S652032 [0,0,0,1,0,0|1,0,2]=4 48 B7R1.2 CC1CNC(=S)S1 S920002 [0,0,0,1,0,0|2,0,1]=4 49 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,0,0,1,0,0|1,0,2]=4 50 B7R1.4 CC1CCCC1C R289701 [0,0,0,1,0,0|2,0,1]=4 51 B7R1.4 CC1OCOC1C T332674 [0,0,0,1,0,0|1,1,1]=4 52 B7R1.5 CC1CC1CNN PH019040 [0,0,0,1,0,0|3,0,0]=4 53 B7R1.6 NCCC1CCC1 CBR02277 [0,0,0,1,0,0|2,0,1]=4 54 B7R1.6 NNCC1CCC1 PH019044 [0,0,0,1,0,0|3,0,0]=4 55 B7R1.6 O=C=NC1CCC1 CDS019187 [0,0,0,1,0,0|0,1,0]=2 56 B7R1.15 CC1NC(=O)C1C T173835 [0,0,0,1,0,0|0,1,2]=4 57 B7R1.15 CC1NC(=O)C1C T173843 [0,0,0,1,0,0|0,1,2]=4 58 B4R0.1 CC(C)NN CDS002505 [2,0,0,0,0,0|1,0,1]=4 59 B4R0.1 CC(C)NN CDS002842 [2,0,0,0,0,0|1,0,1]=4 60 B4R0.1 CCC(=N)N CBR01339 [2,0,0,0,0,0|1,0,1]=4 61 B4R0.1 CCC(=S)N CDS000328 [2,0,0,0,0,0|1,0,1]=4 62 B4R0.2 CCCC[NH3+] S342920 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.2 CC(C)OC(=S)N PH008713 [1,1,0,0,0,0|1,0,1]=4 64 B6R0.4 CC(C)CN=C=S CDS001467 [1,1,0,0,0,0|0,0,0]=2 65 B6R0.6 C=C=CCCCO CVT00100 [1,1,0,0,0,0|2,0,0]=4 66 B6R0.6 COCCN=C=O CBR02010 [1,1,0,0,0,0|0,1,0]=3 67 B6R0.8 C=CC(C)(C)CC R289280 [1,1,0,0,0,0|1,0,1]=4 68 B6R0.9 CCC(CC)CN CDS014133 [1,1,0,0,0,0|1,0,1]=4 69 B6R0.9 CCC(CC)NC CBR01265 [1,1,0,0,0,0|0,0,2]=4 70 B6R0.9 CCC(CN)OC CBR00912 [1,1,0,0,0,0|1,0,1]=4 71 B6R0.9 CCC(CN)OC CDS002072 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.3 COC(=O)[C@H](C)N=C=S PH015177 [0,2,0,0,0,0|0,0,1]=3 73 B8R1.18 CC1=NC(OC1C)C CDS001470 [0,1,0,1,0,0|1,0,1]=4 74 B8R1.8 S=C=NC1CCCC1 CDS000716 [0,1,0,1,0,0|0,0,0]=2