0 B9R0.53 C/C(=C/C(=O)OC(C)C)/N R276480 [0,0,0,0,0,0|2,0,2]=4 1 B9R0.53 CC(C)CS(=O)CC(C)C S767905 [0,0,0,0,0,0|1,0,0]=1 2 B8R0.5 C/C=C/C(=O)NC(C)C PH006962 [1,0,0,0,0,0|1,0,2]=4 3 B8R0.5 CC(C)OC(=O)CC#N S615137 [1,0,0,0,0,0|2,0,1]=4 4 B8R0.5 CCCC(=O)CC(=O)C S839566 [1,0,0,0,0,0|1,0,1]=3 5 B8R0.5 CCOC(=O)CC(=O)C S813079 [1,0,0,0,0,0|2,0,1]=4 6 B8R0.5 CCOC(=O)NC(C)C PH000346 [1,0,0,0,0,0|2,0,0]=3 7 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,0,0,0,0,0|1,0,2]=4 8 B8R0.28 CC(=O)CSCC(C)C EME00074 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.28 CC(C)CNCC(C)C S835676 [1,0,0,0,0,0|1,0,0]=2 10 B8R0.28 CC(C)COCC(C)O CDS018532 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.28 CC(O)COCC(C)O PH011069 [1,0,0,0,0,0|3,0,0]=4 12 B10R0.31 C[C@@H](N)CC(=O)OC(C)(C)C CDS021564 [0,1,0,0,0,0|2,0,0]=3 13 B10R0.165 CC(C)OP(=O)(O)OC(C)C CDS000371 [0,1,0,0,0,0|3,0,0]=4 14 B10R1.59 CC(C)N1CC(CC1=O)N CBR02340 [0,0,0,1,0,0|2,0,0]=3 15 B10R1.272 CC1(NC(=S)NC1(C)C)C PH006932 [0,0,0,1,0,0|2,1,0]=4 16 B10R1.329 CC1=CC(=O)OC(C1)(C)C S346292 [0,0,0,1,0,0|1,0,2]=4 17 B10R1.329 CC1=NC(=O)NC(C1)(C)C S756296 [0,0,0,1,0,0|2,0,1]=4 18 B10R1.329 CC1CC(CC(C1)(C)C)N PH009940 [0,0,0,1,0,0|1,0,1]=3 19 B10R1.329 CC1CC(CC(C1)(C)C)O S419001 [0,0,0,1,0,0|0,0,2]=3 20 B10R1.329 CC1CC(NC(C1)(C)C)C PH012624 [0,0,0,1,0,0|2,0,1]=4 21 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,0,0,0,1,0|1,0,1]=3 22 B8R0.23 CC(C)CC(O)C(C)C S437425 [0,0,0,0,1,0|0,0,2]=3 23 B8R0.23 CC(O)CC(O)C(C)C PH010921 [0,0,0,0,1,0|1,0,2]=4 24 B10R0.96 CC(C)CC(=O)NCC(=O)O CDS000049 [0,0,0,0,0,1|2,0,1]=4 25 B7R0.2 C=C(CO)CC(C)C T296279 [2,0,0,0,0,0|2,0,0]=4 26 B7R0.2 CC(C)CC(=O)C#N R260371 [2,0,0,0,0,0|1,0,1]=4 27 B7R0.2 CC(C)OC(=O)CS S593931 [2,0,0,0,0,0|2,0,0]=4 28 B7R0.2 CCC(=O)OC(C)C CDS000574 [2,0,0,0,0,0|1,0,0]=3 29 B7R0.2 CCC(O)CC(C)C S447455 [2,0,0,0,0,0|0,0,2]=4 30 B7R0.2 COC(=O)CC(C)Cl S559458 [2,0,0,0,0,0|2,0,0]=4 31 B7R0.2 COC(=O)NC(C)C PH006940 [2,0,0,0,0,0|2,0,0]=4 32 B7R0.4 CC(C)CNCCO CBR01428 [2,0,0,0,0,0|2,0,0]=4 33 B7R0.4 CC(C)CSCCO PH017930 [2,0,0,0,0,0|2,0,0]=4 34 B7R0.4 CC/C=C/CC(C)C R289604 [2,0,0,0,0,0|0,0,1]=3 35 B7R0.4 CCC/C=C/C(C)C R289590 [2,0,0,0,0,0|0,0,1]=3 36 B7R0.4 CCC/C=C/C(C)C S369713 [2,0,0,0,0,0|0,0,1]=3 37 B7R0.4 CCCCCC(C)Cl CDS000285 [2,0,0,0,0,0|1,0,1]=4 38 B7R0.4 CCCCSC(C)C S570605 [2,0,0,0,0,0|1,0,1]=4 39 B7R0.4 CCCNC[C@@H](C)O PH016360 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.4 CCCSCC(C)C S547131 [2,0,0,0,0,0|1,0,0]=3 41 B7R0.7 CCCC(Cl)CCC S563323 [2,0,0,0,0,0|1,0,1]=4 42 B7R0.7 CCCS(=O)CCC S440973 [2,0,0,0,0,0|1,0,0]=3 43 B7R0.7 CCOC(=O)CCI T255378 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.7 CCOC(=O)CNC PH000310 [2,0,0,0,0,0|2,0,0]=4 45 B7R0.7 CCSC(=O)SCC S189634 [2,0,0,0,0,0|2,0,0]=4 46 B9R0.4 CC(C)NC(=O)NCCCl R592358 [1,1,0,0,0,0|2,0,0]=4 47 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [1,1,0,0,0,0|1,0,1]=4 48 B9R0.4 CCCCC(=O)CC(=O)C S839590 [1,1,0,0,0,0|1,0,1]=4 49 B9R0.4 CCCNC(=O)CC(=O)C R466107 [1,1,0,0,0,0|1,0,1]=4 50 B9R0.4 CCCOC(=O)CC(=O)C CDS000562 [1,1,0,0,0,0|1,0,1]=4 51 B9R0.6 CCOC(=O)C(Br)C(C)Br S361623 [1,1,0,0,0,0|2,0,0]=4 52 B9R0.6 CCOC(=O)C(Br)C(C)C CDS001494 [1,1,0,0,0,0|1,0,0]=3 53 B9R0.23 CC(C)OC(=O)C(N)CO S949876 [1,1,0,0,0,0|2,0,0]=4 54 B9R0.44 CCCC(=O)OC(C)(C)C PH007526 [1,1,0,0,0,0|1,0,0]=3 55 B9R0.44 CCOC(=O)CC(C)(C)C S547093 [1,1,0,0,0,0|1,0,0]=3 56 B9R0.1 CCC(C)CCCC(C)C S765406 [1,1,0,0,0,0|0,0,1]=3 57 B9R0.7 CC(C)CCC(=O)C(C)C S450499 [1,1,0,0,0,0|0,0,2]=4 58 B9R0.56 CC(C)CCCC(C)(C)O CDS001576 [1,1,0,0,0,0|0,0,1]=3 59 B9R0.56 CN(C)CCCC(C)(C)O PH012656 [1,1,0,0,0,0|1,0,1]=4 60 B9R0.10 CC(C)CC(O)C(C)(C)C S876585 [0,1,0,0,1,0|0,0,2]=4 61 B9R0.11 CC(C)CS(=O)(=O)C(C)Cl T163759 [0,1,0,0,1,0|2,0,0]=4 62 B9R0.57 CC(O)C(=O)NC(C)(C)C PH010090 [0,1,0,0,1,0|2,0,0]=4 63 B11R0.33 CC(=CC(=O)CC(O)C(C)C)C S843520 [0,1,0,0,0,1|0,0,2]=4 64 B11R0.149 CC(C)NC(=O)C(=O)NC(C)C PH004525 [0,1,0,0,0,1|1,0,1]=4 65 B11R0.308 CC(C)C(N)C(=O)OC(C)(C)C S756733 [0,2,0,0,0,0|1,0,0]=3 66 B11R0.308 CC(C)[C@H](N)C(=O)NC(C)(C)C PH015369 [0,2,0,0,0,0|1,0,0]=3 67 B11R0.119 COC(=O)CC(=O)CC(C)(C)C PH015912 [0,2,0,0,0,0|1,0,1]=4 68 B11R0.359 C=C(CC(C)(C)C)CC(C)(C)C S415421 [0,2,0,0,0,0|1,0,0]=3 69 B11R0.359 CC(C)(O)CC(=O)CC(C)(C)O S679038 [0,2,0,0,0,0|0,0,0]=2 70 B11R0.35 CC(C)CN(CC#N)CC(C)C S433802 [0,2,0,0,0,0|2,0,0]=4 71 B11R0.35 CC(C)CN(CCN)CC(C)C PH011106 [0,2,0,0,0,0|2,0,0]=4 72 B11R0.210 C#CC(O)(CC(C)C)CC(C)C CDS001248 [0,2,0,0,0,0|0,0,2]=4 73 B9R1.13 CC(C)CC1CCCN1 CDS005695 [1,0,0,1,0,0|1,0,1]=4 74 B9R1.22 CCN1CC(CC1=O)N CBR00819 [1,0,0,1,0,0|2,0,0]=4 75 B9R1.34 CC1CC(=O)CC(C1)C S419052 [1,0,0,1,0,0|0,0,0]=2 76 B9R1.34 C[C@@H]1C[C@@H](C[C@@H](C1)C)O PH019597 [1,0,0,1,0,0|0,0,2]=4 77 B9R1.38 CC1CC(=O)NC1(C)C CBR01605 [1,0,0,1,0,0|1,0,0]=3 78 B9R1.41 CC(C)C1CCCC1=O CDS023294 [1,0,0,1,0,0|0,0,0]=2 79 B9R1.41 CC(C)N1CCNC1=O CBR01602 [1,0,0,1,0,0|2,0,0]=4 80 B9R1.66 CC1(CCCC(C1)O)C S480940 [1,0,0,1,0,0|0,0,2]=4 81 B9R1.75 O=C(CCCl)NC1CC1 CBR00331 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [1,0,0,1,0,0|1,0,1]=4 83 B9R1.137 CC(C)NC(=O)C1CC1 R156906 [1,0,0,1,0,0|1,0,0]=3 84 B9R1.137 CC(C)NC(=O)C1CC1 S619825 [1,0,0,1,0,0|1,0,0]=3 85 B9R1.183 CCOC(=O)C1CC1C R425907 [1,0,0,1,0,0|1,0,0]=3 86 B9R1.183 CCOC(=O)C1OC1C S462349 [1,0,0,1,0,0|2,0,0]=4 87 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,0,0,1,1,0|1,0,0]=3 88 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,0,0,1,1,0|1,0,0]=3 89 B11R1.645 CC1=NN(C(=O)C1)CC(C)C T324493 [0,0,0,1,0,1|1,0,1]=4 90 B11R1.166 CC(C)C1=CC[C@H](CC1=O)C T203688 [0,1,0,1,0,0|0,0,1]=3 91 B11R1.166 CC(C)[C@@H]1CC[C@H](C[C@H]1N)C PH015551 [0,1,0,1,0,0|1,0,1]=4 92 B11R1.325 CC1CC(N(C(C1)(C)C)C)C PH012628 [0,1,0,1,0,0|1,0,1]=4 93 B11R1.1361 CC1(CC(=O)C(C(=O)C1)Br)C S812110 [0,1,0,1,0,0|1,0,1]=4 94 B11R1.1361 CC1CC(CC(=O)C1=O)(C)C S17354 [0,1,0,1,0,0|0,0,1]=3 95 B11R1.1362 CC1(CC(CC(C1)(C)C)N)C PH015354 [0,1,0,1,0,0|1,0,1]=4 96 B11R1.1362 CC1(CC(CC(C1)(C)C)O)C R750905 [0,1,0,1,0,0|0,0,2]=4 97 B11R1.1362 CC1(CC(CC(N1)(C)C)N)C L161489 [0,1,0,1,0,0|1,0,1]=4 98 B11R1.1362 N1C(CC(CC1(C)C)O)(C)C S319686 [0,1,0,1,0,0|0,0,2]=4 99 B11R1.10 CCC1=CC(=O)CC(C1)(C)C T287865 [0,1,0,1,0,0|0,0,2]=4 100 B11R1.10 CNC1=CC(=O)CC(C1)(C)C S897388 [0,1,0,1,0,0|0,0,2]=4 101 B11R1.43 CC(C)CN1CCC(C1)CN CBR01867 [0,1,0,1,0,0|2,0,0]=4 102 B11R1.50 CC(C)N1CC(CC1=O)CO CBR01636 [0,1,0,1,0,0|1,0,0]=3 103 B11R1.198 COC(=O)CC(=O)CC1CC1 PH014708 [0,1,0,1,0,0|1,0,1]=4 104 B11R2.739 C1(CC2CC1C(C2)(C)C)O T258679 [0,0,0,2,0,0|0,0,2]=4 105 B11R2.739 CC1(CC2CC(=O)C1C2)C T245739 [0,0,0,2,0,0|0,0,0]=2 106 B11R2.356 O=C1CC(CN1C2CC2)O CDS024442 [0,0,0,2,0,0|2,0,0]=4 107 B11R2.1753 CC1(NC(=O)C2C1(C2)C)C T174335 [0,0,0,2,0,0|1,0,0]=3 108 B11R2.1753 CC1(OC(=O)C2C1(C2)C)C T174378 [0,0,0,2,0,0|1,0,0]=3 109 B7R0.5 C=C(CCC)C(C)C R289221 [1,0,0,0,1,0|1,0,0]=3 110 B7R0.5 CC/C=C(\C)/C(C)C R289558 [1,0,0,0,1,0|1,0,1]=4 111 B7R0.5 CCCC(=C(C)C)C R289469 [1,0,0,0,1,0|1,0,1]=4 112 B7R0.5 CCOC(=O)C(C)N CDS015013 [1,0,0,0,1,0|2,0,0]=4 113 B7R0.5 CCOC(=O)N(C)C PH001938 [1,0,0,0,1,0|2,0,0]=4 114 B7R0.5 CN(C)C(=O)CCN CBR00920 [1,0,0,0,1,0|2,0,0]=4 115 B7R0.5 CNCC(=O)N(C)C CDS007544 [1,0,0,0,1,0|2,0,0]=4 116 B7R0.5 COCC(=O)C(C)C CDS024045 [1,0,0,0,1,0|1,0,0]=3 117 B7R0.5 CSCC(=O)N(C)C PH007257 [1,0,0,0,1,0|2,0,0]=4 118 B7R0.6 CC(C)/C=C/C(C)C R289566 [1,0,0,0,1,0|0,0,1]=3 119 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [1,0,0,0,1,0|1,0,0]=3 120 B7R0.6 CC(C)CC[C@@H](C)N S408158 [1,0,0,0,1,0|1,0,0]=3 121 B7R0.6 CC(C)CNC(C)C CBR01340 [1,0,0,0,1,0|1,0,0]=3 122 B7R0.6 CC(C)CSC(C)C S547204 [1,0,0,0,1,0|1,0,0]=3 123 B7R0.6 CC(C)NNC(C)C S764884 [1,0,0,0,1,0|2,0,0]=4 124 B7R0.6 CN(C)CCN(C)C S745758 [1,0,0,0,1,0|2,0,0]=4 125 B7R0.16 CC(N)C(=O)N(C)C CBR01336 [0,0,0,0,2,0|2,0,0]=4 126 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [0,0,0,0,2,0|2,0,0]=4 127 B11R0.85 CC(C)CCC(=O)CCC(C)C S704180 [0,0,0,0,0,2|0,0,0]=2 128 B11R0.85 CC(C)CCS(=O)CCC(C)C S369284 [0,0,0,0,0,2|1,0,0]=3 129 B11R0.85 CC(C)CC[Sn](=O)CCC(C)C S395730 [0,0,0,0,0,2|1,0,0]=3 130 B11R0.85 CC(C)COC(C)OCC(C)C CDS018833 [0,0,0,0,0,2|1,0,1]=4 131 B11R0.85 CC(C)OCC(O)COC(C)C S553220 [0,0,0,0,0,2|0,0,2]=4