0 B10R0.30 CC/C=C(/C(=O)C)\C(=O)OC S125342 [0,0,0,0,0,0|2,0,2]=4 1 B9R0.15 C=CCC(CCC)C(=O)O PH004878 [1,0,0,0,0,0|0,0,3]=4 2 B9R0.15 CC/C=C(\CCC)/C(=O)O PH002965 [1,0,0,0,0,0|0,0,1]=2 3 B9R0.15 CCCC(CCC)C(=O)Cl CDS001452 [1,0,0,0,0,0|1,0,1]=3 4 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [1,0,0,0,0,0|2,0,1]=4 5 B9R0.33 CCCC(C(=O)N)C(=O)N PH009402 [1,0,0,0,0,0|2,0,0]=3 6 B11R0.41 CCCC(C(=O)NC)C(=O)NC PH007138 [0,1,0,0,0,0|2,0,0]=3 7 B11R0.57 C=CCC(C(=O)C)C(=O)OCC S348058 [0,1,0,0,0,0|1,0,2]=4 8 B11R0.57 CCCC(C(=O)OCC)[N+](=O)[O-] S918458 [0,1,0,0,0,0|1,0,1]=3 9 B11R1.143 CN1CCCCCC1C(=O)O CBR00944 [0,0,0,1,0,0|2,0,0]=3 10 B11R1.143 O=C1CCCCCC1[N+](=O)[O-] T152412 [0,0,0,1,0,0|1,0,1]=3 11 B11R1.222 COC(=O)C1CCCCC1O S764612 [0,0,0,1,0,0|2,0,1]=4 12 B11R1.222 COC(=O)C1CSCCC1=O T162191 [0,0,0,1,0,0|3,0,0]=4 13 B11R1.225 COC(=O)[C@@H]1CC(OC1=O)C T260177 [0,0,0,1,0,0|1,0,0]=2 14 B11R1.471 CCC1=C(C(=O)OC1)C(=O)O T242861 [0,0,0,1,0,0|1,0,2]=4 15 B11R1.605 C=CCC1C(=O)CCCC1=O S305316 [0,0,0,1,0,0|1,0,2]=4 16 B11R1.605 O=C1CCCC(=O)N1CCCl PH018015 [0,0,0,1,0,0|3,0,0]=4 17 B11R1.672 CC1C[C@H](C(C1C)C)C(=O)O S114979 [0,0,0,1,0,0|1,0,1]=3 18 B11R0.236 CCCC(NC(=O)CCl)C(=O)O S450839 [0,0,0,0,0,1|1,0,0]=2 19 B8R0.3 CCCC(O)C(=O)CC PH008572 [2,0,0,0,0,0|0,0,0]=2 20 B8R0.3 CCCC(O)C(C)CC S412430 [2,0,0,0,0,0|1,0,1]=4 21 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [2,0,0,0,0,0|2,0,0]=4 22 B8R0.22 CCCC(C=O)CCC PH014413 [2,0,0,0,0,0|0,0,1]=3 23 B8R0.18 CCC(C(=O)N)C(=O)N PH009400 [2,0,0,0,0,0|2,0,0]=4 24 B10R0.33 CCCC(CN)C(=O)OCC PH015720 [1,1,0,0,0,0|1,0,1]=4 25 B10R0.23 CCC[C@@H](NC(=O)C)C(=O)O CDS000759 [1,1,0,0,0,0|1,0,1]=4 26 B10R0.139 CCCC(CCC)S(=O)(=O)O PH015877 [1,1,0,0,0,0|1,0,1]=4 27 B10R0.101 CCCC(=O)C(CC)[N+](=O)[O-] T152498 [1,1,0,0,0,0|1,0,1]=4 28 B10R0.17 CCCCC(C(=O)N)C(=O)N PH009401 [1,1,0,0,0,0|2,0,0]=4 29 B10R0.17 CCCCC(C(=O)O)C(C)C PH010077 [1,1,0,0,0,0|1,0,1]=4 30 B10R0.149 CNCC(O)(C(=O)O)C(=O)O S454680 [1,1,0,0,0,0|2,0,0]=4 31 B12R0.180 CNC(=O)C(CC(C)C)NC(=O)C S790583 [0,1,0,0,0,1|2,0,0]=4 32 B12R0.180 COC(=O)C(CC(C)C)NC(=O)C S765813 [0,1,0,0,0,1|2,0,0]=4 33 B12R0.180 COC(=O)C(CC(C)C)NC(=O)C T257435 [0,1,0,0,0,1|2,0,0]=4 34 B12R0.407 COCC(CC(=O)OC)C(=O)OC S950157 [0,1,0,0,0,1|2,0,0]=4 35 B12R0.129 CCCCC(NC(=O)CCl)C(=O)O PH011244 [0,1,0,0,0,1|1,0,0]=3 36 B12R0.129 CCCCC(NC(=O)CN)C(=O)O S785113 [0,1,0,0,0,1|1,0,0]=3 37 B12R0.129 [C@@H](CCSC)(NC(=O)CN)C(=O)O T308226 [0,1,0,0,0,1|1,0,0]=3 38 B12R0.151 CC(C)CC(NC(=O)CCl)C(=O)O S343943 [0,1,0,0,0,1|1,0,0]=3 39 B12R0.151 CC(C)CC(NC(=O)CCl)C(=O)O S343951 [0,1,0,0,0,1|1,0,0]=3 40 B12R0.400 CCCC(NC(=O)C(C)Br)C(=O)O S342769 [0,1,0,0,0,1|0,0,0]=2 41 B12R0.400 CCCC(NC(=O)C(C)N)C(=O)O R276804 [0,1,0,0,0,1|0,0,0]=2 42 B12R0.73 CCOC(=O)C(CC(=O)C)C(=O)C TMT00517 [0,2,0,0,0,0|1,0,1]=4 43 B12R0.337 C=CCCC(C(=O)C)C(=O)OCC S926108 [0,2,0,0,0,0|1,0,1]=4 44 B12R0.337 CCCCC(C(=O)C)C(=O)OCC CDS004004 [0,2,0,0,0,0|1,0,0]=3 45 B12R0.337 CCCCC(C(=O)OCC)[N+](=O)[O-] S918865 [0,2,0,0,0,0|1,0,1]=4 46 B10R1.2 CC1CCC/C(=C\O)/C1=O T219460 [1,0,0,1,0,0|0,0,1]=3 47 B10R1.15 CCC(=O)C1CCCNC1 CBR01650 [1,0,0,1,0,0|1,0,1]=4 48 B10R1.149 COC(=O)C1CCOC1=O T260215 [1,0,0,1,0,0|2,0,0]=4 49 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [1,0,0,1,0,0|1,0,0]=3 50 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [1,0,0,1,0,0|1,0,1]=4 51 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [1,0,0,1,0,0|1,0,1]=4 52 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [1,0,0,1,0,0|2,0,0]=4 53 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [1,0,0,1,0,0|2,0,0]=4 54 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [1,0,0,1,0,0|1,0,1]=4 55 B10R1.381 COCC1(CCC1)C(=O)O CBR00313 [1,0,0,1,0,0|1,0,1]=4 56 B10R1.61 NC(=O)C1CCCNC1=O PH007029 [1,0,0,1,0,0|2,0,0]=4 57 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [1,0,0,1,0,0|1,0,1]=4 58 B10R1.61 O=C(O)C1CCCCC1=O CDS021562 [1,0,0,1,0,0|0,0,0]=2 59 B10R1.61 O=C(O)C1CCCNC1=O CBR01770 [1,0,0,1,0,0|1,0,0]=3 60 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [1,0,0,1,0,0|0,0,2]=4 61 B10R1.425 COC(=O)C1(CC1)C(=O)O CDS002973 [1,0,0,1,0,0|1,0,0]=3 62 B12R1.210 NC(=O)CN1CCCCCC1=O T323020 [0,0,0,1,0,1|2,0,0]=4 63 B12R1.368 CCC(=O)N1CCC[C@H]1C(=O)O R228745 [0,0,0,1,0,1|1,0,0]=3 64 B12R1.368 NCC(=O)N1CCCC1C(=O)O S765597 [0,0,0,1,0,1|2,0,0]=4 65 B12R1.354 COC(=O)C1CC(CCC1=O)C T296252 [0,1,0,1,0,0|0,0,0]=2 66 B12R1.365 COC(=O)C1CCCCOC1=O T260223 [0,1,0,1,0,0|1,0,0]=3 67 B12R1.1116 CC1(OC(=O)N(C1=O)CCCl)C PH018115 [0,1,0,1,0,0|2,0,0]=4 68 B12R1.212 N[C@H]1CCCCCC[C@H]1C(=O)O BBO000396 [0,1,0,1,0,0|1,0,1]=4 69 B12R1.1631 CCCCN1C(=O)CCNC1=O PH010745 [0,1,0,1,0,0|2,0,0]=4 70 B12R1.1631 O=C1CCCC(=O)N1CCCCl PH018014 [0,1,0,1,0,0|2,0,0]=4 71 B12R2.1392 O=C(O)C1CC2CCC1CC2 S928674 [0,0,0,2,0,0|1,0,1]=4 72 B12R2.2028 CC1OC(=O)C2=C1CCCC2 T242934 [0,0,0,2,0,0|1,0,1]=4 73 B12R2.997 CC1C(=O)C2CCC1CC2=O T233226 [0,0,0,2,0,0|1,0,0]=3 74 B12R2.1540 COC(=O)C12CC1COC2=O PH008518 [0,0,0,2,0,0|1,0,0]=3 75 B10R0.53 CCC(NC(=O)CCl)C(=O)O R288136 [1,0,0,0,0,1|1,0,0]=3 76 B10R0.53 NCC(=O)NC(CO)C(=O)O S350265 [1,0,0,0,0,1|2,0,0]=4 77 B10R0.53 O=C(CCl)NC(CO)C(=O)O S343994 [1,0,0,0,0,1|2,0,0]=4