0 B8R0.11 CCCCC(CC)CCl S431516 [0,0,0,0,0,0|1,0,3]=4 1 B8R0.11 CCCCC(CC)CN CDS000347 [0,0,0,0,0,0|1,0,3]=4 2 B7R0.3 C(=C(/C)\CC)\CCO T295590 [1,0,0,0,0,0|1,0,1]=3 3 B7R0.3 C(=O)C(=C)CCCC R425885 [1,0,0,0,0,0|0,0,2]=3 4 B7R0.3 C=C(CC)CCCC CDS000215 [1,0,0,0,0,0|0,0,1]=2 5 B7R0.3 CCC#CC(=O)OC T242845 [1,0,0,0,0,0|1,0,2]=4 6 B7R0.3 CCCCC(N)CC CDS021471 [1,0,0,0,0,0|1,0,2]=4 7 B7R0.3 CCCNC(=O)CCl OTV000047 [1,0,0,0,0,0|2,0,0]=3 8 B7R0.3 CCCNC(=S)NC S512176 [1,0,0,0,0,0|2,1,0]=4 9 B7R0.3 CCCOC(=O)CBr PH011324 [1,0,0,0,0,0|2,0,0]=3 10 B7R0.3 CCCOC(=O)CCl S431443 [1,0,0,0,0,0|2,0,0]=3 11 B7R0.3 CCCOC(=O)CN PH019063 [1,0,0,0,0,0|2,0,0]=3 12 B7R0.3 CCCSC(C)CC S570672 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.3 CCOCC(=O)OC EME00071 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.3 CCSCS(=O)CC S697834 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.3 CNC(=O)OCCCl L163082 [1,0,0,0,0,0|3,0,0]=4 16 B7R0.3 CNC(=O)OCCO S392650 [1,0,0,0,0,0|3,0,0]=4 17 B7R0.3 CNCCC(=O)NC CBR01261 [1,0,0,0,0,0|2,0,1]=4 18 B9R0.13 C(=C(\CC)/C(=O)C)\CCC S129674 [0,1,0,0,0,0|0,0,0]=1 19 B9R0.13 CCCC/C(=N\O)/C(=O)O PH007213 [0,1,0,0,0,0|2,0,1]=4 20 B9R0.13 CCN(CCCN)C(=O)C PH010126 [0,1,0,0,0,0|2,0,1]=4 21 B9R0.26 CC/C(=N\O)/CC(C)CC S388327 [0,1,0,0,0,0|1,0,2]=4 22 B9R0.37 CCCC(=O)C(CC)CC S504769 [0,1,0,0,0,0|1,0,2]=4 23 B9R0.37 CCOC(=O)/C(=N/O)/CC S837296 [0,1,0,0,0,0|2,0,1]=4 24 B9R0.40 CC=C/C(=N/CCC)/OC T173797 [0,1,0,0,0,0|3,0,0]=4 25 B9R0.40 CCCCN(C=O)CCO PH000614 [0,1,0,0,0,0|1,0,1]=3 26 B9R1.1 CN1CC=C(CC1)C#N PH012750 [0,0,0,1,0,0|2,0,1]=4 27 B9R1.15 CC\1CCCC/C1=N\O PH001354 [0,0,0,1,0,0|1,0,2]=4 28 B9R1.15 N#CC1=CCCCC1O PH007699 [0,0,0,1,0,0|2,0,1]=4 29 B9R1.15 NCC1=C(CCCC1)Cl T162965 [0,0,0,1,0,0|2,0,1]=4 30 B9R1.21 CCN1C=C(C=N1)CCl CBR01698 [0,0,0,1,0,0|3,0,0]=4 31 B9R1.89 C(=O)N1CCCCCC1 S430455 [0,0,0,1,0,0|1,0,1]=3 32 B9R1.89 O=CC1CCCCCC1 PH015086 [0,0,0,1,0,0|0,0,2]=3 33 B6R0.1 C=C(CO)CCO T293814 [2,0,0,0,0,0|2,0,0]=4 34 B6R0.1 CC/C=C(\C)/CC R289574 [2,0,0,0,0,0|0,0,1]=3 35 B6R0.1 CC/C=C(\C)/CC R289582 [2,0,0,0,0,0|0,0,1]=3 36 B6R0.1 CC/C=C(\C)/CO S888702 [2,0,0,0,0,0|0,0,2]=4 37 B6R0.1 CCC(=O)COC CDS024044 [2,0,0,0,0,0|1,0,0]=3 38 B6R0.1 CCC(=O)OCS PH000959 [2,0,0,0,0,0|2,0,0]=4 39 B6R0.1 CCCC(N)CC CBR01120 [2,0,0,0,0,0|1,0,1]=4 40 B6R0.1 CCNC(=O)CBr CBR01984 [2,0,0,0,0,0|2,0,0]=4 41 B6R0.1 CCNC(=O)CCl TMT00299 [2,0,0,0,0,0|2,0,0]=4 42 B6R0.1 CCOC(=O)NC PH010865 [2,0,0,0,0,0|2,0,0]=4 43 B6R0.1 CCSC(=O)CC CDS001498 [2,0,0,0,0,0|1,0,0]=3 44 B6R0.1 CNCC(=O)NC CBR00235 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.1 CNCC(=O)OC PH006931 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.1 [Li]OC(=O)CCC S813958 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.4 CC(=O)NCCCl CDS001220 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.4 CC(=O)OCCS S363049 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.4 CC/C=C/C(=O)Cl PH009861 [2,0,0,0,0,0|1,0,1]=4 50 B6R0.4 CCC#CC(=O)C CDS000006 [2,0,0,0,0,0|0,0,2]=4 51 B6R0.4 CCCC=C(C)C S419117 [2,0,0,0,0,0|0,0,1]=3 52 B6R0.4 CCCSC(=O)C CDS000298 [2,0,0,0,0,0|1,0,0]=3 53 B6R0.4 CCSCC(=O)C S614262 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.6 CCCCNC=O S550981 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.6 CCCNCCC R580155 [2,0,0,0,0,0|1,0,1]=4 56 B8R0.1 CC=CC(=O)NCCC T173770 [1,1,0,0,0,0|1,0,1]=4 57 B8R0.1 CCCCC(=O)CCC S456489 [1,1,0,0,0,0|0,0,1]=3 58 B8R0.1 CCCNC(=O)NCC S805858 [1,1,0,0,0,0|1,0,0]=3 59 B8R0.1 CCCNC(=O)OCC S361909 [1,1,0,0,0,0|1,0,0]=3 60 B8R0.1 CCOC(=O)CCOC CDS025273 [1,1,0,0,0,0|1,0,1]=4 61 B8R0.1 CCOC(=O)NCCO S391980 [1,1,0,0,0,0|2,0,0]=4 62 B8R0.3 CCCC(=O)C(Br)CC PH011136 [1,1,0,0,0,0|1,0,1]=4 63 B8R0.3 CCCC(O)C(=O)CC PH008572 [1,1,0,0,0,0|0,0,1]=3 64 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [1,1,0,0,0,0|1,0,1]=4 65 B8R0.6 CCC/C=C/C(=O)OC R436038 [1,1,0,0,0,0|1,0,0]=3 66 B8R0.6 CCCCCC(=O)SC CDS010601 [1,1,0,0,0,0|1,0,1]=4 67 B8R0.6 CCCCNC(=O)CCl TMT00394 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.6 CCCCNC(=O)OC S352683 [1,1,0,0,0,0|1,0,1]=4 69 B8R0.6 CCCCOC(=O)CCl S431451 [1,1,0,0,0,0|1,0,1]=4 70 B8R0.6 CCCCOC(=O)CS S436992 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.6 CCOCCC(=O)OC PH000125 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.6 CCSCCC(=O)OC S365688 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [1,1,0,0,0,0|0,0,0]=2 74 B8R0.8 CCCCC(=O)N(C)C S939811 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [1,1,0,0,0,0|0,0,2]=4 76 B8R0.8 COCCC(=O)C(C)C CDS024032 [1,1,0,0,0,0|1,0,1]=4 77 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [1,1,0,0,0,0|2,0,0]=4 78 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [1,1,0,0,0,0|2,0,0]=4 79 B8R0.19 CCC(C)NC(=O)NC S724750 [1,1,0,0,0,0|2,0,0]=4 80 B8R0.25 CCCCS(=O)(=O)CC S775738 [1,1,0,0,0,0|1,0,1]=4 81 B8R0.15 CC(C)N(C=O)CCO PH000615 [1,1,0,0,0,0|2,0,0]=4 82 B8R0.15 CCN(CCO)C(=O)C PH010390 [1,1,0,0,0,0|2,0,0]=4 83 B8R0.22 C(=O)N(CCO)CCO S617296 [1,1,0,0,0,0|2,0,0]=4 84 B8R0.22 CCCC(C=O)CCC PH014413 [1,1,0,0,0,0|0,0,1]=3 85 B10R0.17 CCCCC(C(=O)C)C(C)C S351725 [0,2,0,0,0,0|0,0,2]=4 86 B10R0.17 CCCCC(C(=O)O)C(C)C PH010077 [0,2,0,0,0,0|0,0,2]=4 87 B10R0.84 CCC(CCC(C)C)C(=O)N PH008853 [0,2,0,0,0,0|0,0,2]=4 88 B10R0.85 CCCCN(CC)C(=O)CCl PH010558 [0,2,0,0,0,0|1,0,1]=4 89 B10R0.101 CCCC(=O)C(CC)[N+](=O)[O-] T152498 [0,2,0,0,0,0|1,0,1]=4 90 B10R0.133 CCCCC(C)(CC)C(=O)O S876577 [0,2,0,0,0,0|0,0,2]=4 91 B8R1.1 CCC1CNC(=O)C1 CBR00057 [1,0,0,1,0,0|1,0,1]=4 92 B8R1.1 CCC1COC(=O)N1 CBR02121 [1,0,0,1,0,0|2,0,0]=4 93 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [1,0,0,1,0,0|2,0,0]=4 94 B8R1.1 O=C1CCC(O1)CCl PH010125 [1,0,0,1,0,0|2,0,0]=4 95 B8R1.2 CCC1=NCCCS1 PH008217 [1,0,0,1,0,0|1,1,0]=4 96 B8R1.2 NCC1=CCCCC1 CBR00863 [1,0,0,1,0,0|1,0,1]=4 97 B8R1.2 O=CC1=COCCO1 CDS007966 [1,0,0,1,0,0|2,0,0]=4 98 B8R1.2 O=CC1CCCCO1 CDS019507 [1,0,0,1,0,0|1,0,1]=4 99 B8R1.3 CC1=CCC(CC1)Cl S109576 [1,0,0,1,0,0|1,0,1]=4 100 B8R1.3 NC1CCC(=O)CC1 CDS009700 [1,0,0,1,0,0|1,0,1]=4 101 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [1,0,0,1,0,0|2,0,0]=4 102 B8R1.3 O=C1CCC(CC1)O T292184 [1,0,0,1,0,0|1,0,1]=4 103 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [1,0,0,1,0,0|2,0,0]=4 104 B8R1.5 CC1SCCNC1=O R305707 [1,0,0,1,0,0|2,0,0]=4 105 B8R1.5 NC1CCCNC1=O CDS020148 [1,0,0,1,0,0|2,0,0]=4 106 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [1,0,0,1,0,0|2,0,0]=4 107 B8R1.5 OC1CCCC=C1Br T272590 [1,0,0,1,0,0|2,0,0]=4 108 B8R1.22 O=C1CCSCCN1 SYX00233 [1,0,0,1,0,0|2,0,0]=4 109 B8R1.22 O=C1CNCCCN1 CDS019453 [1,0,0,1,0,0|2,0,0]=4 110 B8R1.38 COC(=O)C1CCC1 S851957 [1,0,0,1,0,0|1,0,1]=4 111 B8R1.40 NCC(=O)NC1CC1 CBR00910 [1,0,0,1,0,0|2,0,0]=4 112 B8R1.83 COC(=O)C1CC1C EME00059 [1,0,0,1,0,0|1,0,1]=4 113 B8R1.8 CCCC1C=CCC1 R289795 [1,0,0,1,0,0|1,0,1]=4 114 B8R1.11 CC1CCC=C1C#N T238554 [1,0,0,1,0,0|1,0,1]=4 115 B8R1.11 CCC1CCNC1=O CBR01663 [1,0,0,1,0,0|1,0,1]=4 116 B8R1.11 O=C1CCCN1CO S362557 [1,0,0,1,0,0|2,0,0]=4 117 B10R1.13 CC1CC=C(CC1)B(O)O CDS009942 [0,1,0,1,0,0|1,0,1]=4 118 B10R1.29 CCCCN1CCCC1=O S434221 [0,1,0,1,0,0|1,0,1]=4 119 B10R1.31 CCN1C=C(C=N1)C(C)O PH015027 [0,1,0,1,0,0|2,0,0]=4 120 B10R1.348 OB(O)C1=CCCCCC1 CDS010279 [0,1,0,1,0,0|1,0,1]=4 121 B10R1.5 CCCC1=NNC=C1C=O PH015093 [0,1,0,1,0,0|1,0,1]=4 122 B10R1.11 CCOC(=O)C1=CCCC1 S942871 [0,1,0,1,0,0|2,0,0]=4 123 B10R1.245 C(=O)N1C(CCCC1C)C S400149 [0,1,0,1,0,0|1,0,1]=4 124 B10R1.245 CC1=CCCC(C1C=O)C PH015085 [0,1,0,1,0,0|0,0,2]=4 125 B10R1.4 CC1CCCCC1=CC#N T208477 [0,1,0,1,0,0|1,0,1]=4 126 B10R1.4 CS/C=C/1\CCCCC1=O L169943 [0,1,0,1,0,0|0,0,2]=4 127 B10R1.4 NCCN1CCCCC1=O CBR02341 [0,1,0,1,0,0|1,0,1]=4 128 B10R1.96 CCC1=CSC(=N1)CCN PH019256 [0,1,0,1,0,0|1,1,0]=4 129 B10R1.96 CCCC1=NC(=CS1)CN CBR00885 [0,1,0,1,0,0|1,1,0]=4 130 B10R1.2 CCC1NCCN(C1=O)C CDS011887 [0,1,0,1,0,0|1,0,1]=4 131 B10R1.2 CCN1CCNC(C1=O)C CBR00710 [0,1,0,1,0,0|1,0,1]=4 132 B10R2.62 O=C1CC2C=CC1CC2 T287628 [0,0,0,2,0,0|0,0,2]=4 133 B10R2.324 OC1CCC1=C2CCC2 T172693 [0,0,0,2,0,0|0,0,2]=4