0 B9R0.7 C=C(C)C(=O)NCC(C)O ANV00013 [0,0,0,0,0,0|2,0,2]=4 1 B9R0.7 CC(=NNC(=O)C(C)C)C S420220 [0,0,0,0,0,0|2,0,1]=3 2 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [0,0,0,0,0,0|1,0,1]=2 3 B9R0.7 CC(C)C(=O)NCC(=O)O CDS012058 [0,0,0,0,0,0|3,0,1]=4 4 B9R0.7 CC(C)CCC(=O)C(C)C S450499 [0,0,0,0,0,0|1,0,0]=1 5 B9R0.7 CC(C)CCC(=O)C(Cl)Cl R462357 [0,0,0,0,0,0|3,0,0]=3 6 B9R0.7 CC(C)NNC(=O)C(C)C PH008978 [0,0,0,0,0,0|2,0,0]=2 7 B8R0.8 CCCCC(=O)N(C)C S939811 [1,0,0,0,0,0|2,0,0]=3 8 B8R0.8 CN(C)C(=O)CCCN CBR00927 [1,0,0,0,0,0|3,0,0]=4 9 B8R0.8 COCCC(=O)C(C)C CDS024032 [1,0,0,0,0,0|2,0,0]=3 10 B8R0.9 C=CC(=O)OCC(C)O S511951 [1,0,0,0,0,0|1,0,2]=4 11 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.9 CCC(O)CCC(C)C CDS000278 [1,0,0,0,0,0|1,0,2]=4 13 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.28 CC(C)CNCC(C)C S835676 [1,0,0,0,0,0|1,0,1]=3 15 B8R0.28 CC(C)COCC(C)O CDS018532 [1,0,0,0,0,0|1,0,1]=3 16 B8R0.28 CC(O)COCC(C)O PH011069 [1,0,0,0,0,0|2,0,1]=4 17 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [1,0,0,0,0,0|2,0,1]=4 18 B10R0.12 CC(C)(C)C(=O)OCC(=S)N PH014565 [0,1,0,0,0,0|2,0,1]=4 19 B10R0.12 CN(C)CCC(=O)C(C)(C)C S681008 [0,1,0,0,0,0|2,0,0]=3 20 B10R0.82 CC(O)C(=O)OCC(O)CO PH007087 [0,1,0,0,0,0|2,0,0]=3 21 B10R0.82 O=C(OCC(O)CCl)C(Cl)Cl R345571 [0,1,0,0,0,0|3,0,0]=4 22 B10R0.84 CC(=C(CO)CCC(C)C)C S351598 [0,1,0,0,0,0|1,0,2]=4 23 B10R0.92 CC(C)C(=O)NOC(C)(C)C S304239 [0,1,0,0,0,0|2,0,0]=3 24 B10R0.93 C=C(CC(O)C(C)C)C(C)O T262293 [0,1,0,0,0,0|3,0,0]=4 25 B10R0.93 CC(=CC(=O)C(C)C)C(C)C S38521 [0,1,0,0,0,0|1,0,1]=3 26 B10R1.83 CC(=C1OC(=O)C1(C)C)C PH009575 [0,0,0,1,0,0|0,0,2]=3 27 B10R1.147 CC1(CCC(=O)C(=O)C1)C PH008262 [0,0,0,1,0,0|2,0,1]=4 28 B10R1.211 CN(C)/C=C/C(=O)C1CC1 KOB0091 [0,0,0,1,0,0|2,0,1]=4 29 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,0,0,0,1,0|1,0,1]=3 30 B8R0.23 CC(C)CC(O)C(C)C S437425 [0,0,0,0,1,0|0,0,2]=3 31 B8R0.23 CC(C)OC(=O)N(F)F PH009514 [0,0,0,0,1,0|3,0,0]=4 32 B8R0.23 CC(O)CC(O)C(C)C PH010921 [0,0,0,0,1,0|1,0,2]=4 33 B10R0.98 CC(C)CCOC(=O)C(C)O PH011490 [0,0,0,0,0,1|1,0,0]=2 34 B7R0.3 C=C(CC)CCCC CDS000215 [2,0,0,0,0,0|2,0,0]=4 35 B7R0.3 CCCNC(=O)CCl OTV000047 [2,0,0,0,0,0|2,0,0]=4 36 B7R0.3 CCCOC(=O)CBr PH011324 [2,0,0,0,0,0|1,0,0]=3 37 B7R0.3 CCCOC(=O)CCl S431443 [2,0,0,0,0,0|1,0,0]=3 38 B7R0.3 CCCOC(=O)CN PH019063 [2,0,0,0,0,0|1,0,0]=3 39 B7R0.3 CNC(=O)OCCCl L163082 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.3 CNC(=O)OCCO S392650 [2,0,0,0,0,0|2,0,0]=4 41 B7R0.4 CC/C=C/CC(C)C R289604 [2,0,0,0,0,0|1,0,0]=3 42 B7R0.4 CCC/C=C/C(C)C R289590 [2,0,0,0,0,0|1,0,0]=3 43 B7R0.4 CCC/C=C/C(C)C S369713 [2,0,0,0,0,0|1,0,0]=3 44 B7R0.4 CCCCSC(C)C S570605 [2,0,0,0,0,0|2,0,0]=4 45 B7R0.4 CCCSCC(C)C S547131 [2,0,0,0,0,0|0,1,1]=4 46 B7R0.5 C=C(CCC)C(C)C R289221 [2,0,0,0,0,0|1,0,0]=3 47 B7R0.5 CC/C=C(\C)/C(C)C R289558 [2,0,0,0,0,0|1,0,1]=4 48 B7R0.5 CCCC(=C(C)C)C R289469 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.5 CCOC(=O)C(Br)Br PH011431 [2,0,0,0,0,0|2,0,0]=4 50 B7R0.5 CCOC(=O)C(C)N CDS015013 [2,0,0,0,0,0|1,0,0]=3 51 B7R0.5 CCOC(=O)N(C)C PH001938 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.5 CCOC(=O)N(C)N PH007944 [2,0,0,0,0,0|2,0,0]=4 53 B7R0.5 CN(C)C(=O)CCN CBR00920 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.5 CNCC(=O)N(C)C CDS007544 [2,0,0,0,0,0|2,0,0]=4 55 B7R0.5 COCC(=O)C(C)C CDS024045 [2,0,0,0,0,0|1,0,0]=3 56 B7R0.5 CSCC(=O)N(C)C PH007257 [2,0,0,0,0,0|2,0,0]=4 57 B7R0.6 CC(C)CCC(=O)Cl PH015411 [2,0,0,0,0,0|2,0,0]=4 58 B7R0.6 CC(C)COC(=O)N S362840 [2,0,0,0,0,0|1,0,0]=3 59 B9R0.6 CCCC(C)C(=O)C(C)C S433179 [1,1,0,0,0,0|1,0,0]=3 60 B9R0.8 CCCCC(=O)C(C)CC S431486 [1,1,0,0,0,0|1,0,0]=3 61 B9R0.8 CCCOC(=O)C(C)CC CDS000542 [1,1,0,0,0,0|0,0,0]=2 62 B9R0.42 C=C(C)C(=O)OC(C)CC CDS010603 [1,1,0,0,0,0|0,0,2]=4 63 B9R0.42 CCC(C)OC(=O)C(Cl)Cl PH008760 [1,1,0,0,0,0|2,0,0]=4 64 B9R0.47 CCCCCC(=O)C(C)C S357944 [1,1,0,0,0,0|1,0,0]=3 65 B9R0.21 CCC(=O)NOC(C)(C)C S287849 [1,1,0,0,0,0|2,0,0]=4 66 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [1,1,0,0,0,0|2,0,0]=4 67 B9R0.24 O=C(CCl)OCC(Br)CBr S556394 [1,1,0,0,0,0|2,0,0]=4 68 B9R0.48 CCOC(C)OCC(C)C CDS018832 [1,1,0,0,0,0|1,0,1]=4 69 B9R0.1 CCC(C)CCCC(C)C S765406 [1,1,0,0,0,0|1,0,1]=4 70 B9R0.53 CC(C)CS(=O)CC(C)C S767905 [1,1,0,0,0,0|0,1,1]=4 71 B9R0.56 CC(C)CCCC(C)(C)O CDS001576 [1,1,0,0,0,0|1,0,1]=4 72 B9R0.10 CC(C)CC(O)C(C)(C)C S876585 [0,1,0,0,1,0|0,0,2]=4 73 B9R0.10 CC(C)OC(=O)C(Cl)(Cl)Cl PH003681 [0,1,0,0,1,0|2,0,0]=4 74 B9R0.11 CC(C)CS(=O)(=O)C(C)Cl T163759 [0,1,0,0,1,0|2,0,0]=4 75 B9R0.57 CC(O)C(=O)NC(C)(C)C PH010090 [0,1,0,0,1,0|2,0,0]=4 76 B11R0.33 CC(=CC(=O)CC(O)C(C)C)C S843520 [0,1,0,0,0,1|1,0,1]=4 77 B11R0.149 CC(C)NC(=O)C(=O)NC(C)C PH004525 [0,1,0,0,0,1|2,0,0]=4 78 B11R0.150 CC(C)C(=O)NNC(=O)C(C)C PH007049 [0,1,0,0,0,1|1,0,1]=4 79 B11R0.319 CC(C)(C)COC(=O)C(C)(C)C R279188 [0,2,0,0,0,0|0,0,0]=2 80 B11R0.117 C=C(CC(O)C(C)C)C(C)CO T262145 [0,2,0,0,0,0|2,0,0]=4 81 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.6 CC(C)C1OCCCO1 S864714 [1,0,0,1,0,0|0,0,2]=4 83 B9R1.6 CC(O)C1=CCCCO1 T242993 [1,0,0,1,0,0|2,0,0]=4 84 B9R1.40 CC1(CCC=CC1=O)C T203114 [1,0,0,1,0,0|1,0,1]=4 85 B9R1.40 CC1(CNCCC1=O)C PHB00252 [1,0,0,1,0,0|2,0,0]=4 86 B9R1.69 CC1CCC(=O)C(C1)C T295450 [1,0,0,1,0,0|1,0,0]=3 87 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [1,0,0,1,0,0|0,0,0]=2 88 B9R1.49 C=C1CCCC(CC1)C T170666 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.185 CCC(=O)C1CC1(C)C CDS023554 [1,0,0,1,0,0|1,0,0]=3 91 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,0,0,1,1,0|1,0,0]=3 92 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,0,0,1,1,0|1,0,0]=3 93 B9R1.38 CC1CC(C(=O)O1)(C)C PH002288 [0,0,0,1,1,0|0,0,0]=2 94 B9R1.38 N1C(=O)C(CC1C)(C)C S950912 [0,0,0,1,1,0|1,0,0]=3 95 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [0,0,0,1,1,0|1,0,1]=4 96 B9R1.137 CC(C)NC(=O)C1CC1 R156906 [0,0,0,1,1,0|1,0,0]=3 97 B9R1.137 CC(C)NC(=O)C1CC1 S619825 [0,0,0,1,1,0|1,0,0]=3 98 B11R1.21 CC1CC(C=CC1=O)C(C)C T209848 [0,0,0,1,0,1|1,0,0]=3 99 B11R1.80 CC(=O)CC1CC(C(=O)O1)C T161233 [0,0,0,1,0,1|1,0,1]=4 100 B11R1.571 CC1(COC(=N1)C(C)(C)C)C PH007694 [0,1,0,1,0,0|1,0,0]=3 101 B11R1.749 O=C(OCC1CC1)C(F)(F)F S950408 [0,1,0,1,0,0|2,0,0]=4 102 B11R1.166 CC(C)C1=CC[C@H](CC1=O)C T203688 [0,1,0,1,0,0|1,0,0]=3 103 B11R1.1361 CC1CC(CC(=O)C1=O)(C)C S17354 [0,1,0,1,0,0|1,0,0]=3 104 B11R1.1361 CC1C[N+](CC(C1=O)C)(C)C T162272 [0,1,0,1,0,0|2,0,0]=4 105 B11R1.566 CC1=CCC(CCC1=O)(C)C T202800 [0,1,0,1,0,0|1,0,1]=4 106 B11R1.417 CC(C)C1=C[C@@](CC1)(C)CO T218367 [0,1,0,1,0,0|2,0,0]=4 107 B11R1.1417 CC(C)(C)ONC(=O)C1CC1 S285587 [0,1,0,1,0,0|2,0,0]=4 108 B11R2.68 O=C1O[C@H]2C[C@@H]1CC[C@@H]2I PH016401 [0,0,0,2,0,0|1,0,0]=3 109 B11R2.1077 CC1(CCC(=O)C2C1O2)C T210404 [0,0,0,2,0,0|2,0,0]=4 110 B7R0.2 C=C(CO)CC(C)C T296279 [1,0,0,0,1,0|2,0,0]=4 111 B7R0.2 CC(C)CC(=O)C#N R260371 [1,0,0,0,1,0|1,0,1]=4 112 B7R0.2 CC(C)OC(=O)CS S593931 [1,0,0,0,1,0|1,0,0]=3 113 B7R0.2 CC(C)OC(=O)NF PH009513 [1,0,0,0,1,0|2,0,0]=4 114 B7R0.2 CCC(=O)OC(C)C CDS000574 [1,0,0,0,1,0|0,0,0]=2 115 B7R0.2 CCC(O)CC(C)C S447455 [1,0,0,0,1,0|0,0,2]=4 116 B7R0.2 COC(=O)CC(C)Cl S559458 [1,0,0,0,1,0|2,0,0]=4 117 B7R0.2 COC(=O)NC(C)C PH006940 [1,0,0,0,1,0|2,0,0]=4 118 B7R0.16 CC(N)C(=O)N(C)C CBR01336 [0,0,0,0,2,0|2,0,0]=4 119 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [0,0,0,0,2,0|2,0,0]=4 120 B9R0.4 CC(C)NC(=O)NCCCl R592358 [1,0,0,0,0,1|2,0,0]=4 121 B9R0.4 CCCOC(=O)CC(=O)C CDS000562 [1,0,0,0,0,1|1,0,1]=4 122 B11R0.85 CC(C)CCC(=O)CCC(C)C S704180 [0,0,0,0,0,2|1,0,0]=3 123 B11R0.85 CC(C)CCS(=O)CCC(C)C S369284 [0,0,0,0,0,2|2,0,0]=4 124 B11R0.85 CC(C)CC[Sn](=O)CCC(C)C S395730 [0,0,0,0,0,2|2,0,0]=4 125 B11R0.85 CC(C)COC(C)OCC(C)C CDS018833 [0,0,0,0,0,2|1,0,1]=4