0 B9R0.1 CC(C)CCOC(=O)CCl S431494 [0,0,0,0,0,0|1,0,0]=1 1 B9R0.1 CC(C)CCOC(=O)CS S570311 [0,0,0,0,0,0|1,0,0]=1 2 B9R0.1 CCC(C)CCCC(C)C S765406 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.6 C=CC(=O)OCCCC S444715 [1,0,0,0,0,0|0,0,2]=3 4 B8R0.6 CCC/C=C/C(=O)OC R436038 [1,0,0,0,0,0|2,0,1]=4 5 B8R0.6 CCCCCC(=O)NN S849049 [1,0,0,0,0,0|3,0,0]=4 6 B8R0.6 CCCCCC(=O)SC CDS010601 [1,0,0,0,0,0|2,0,0]=3 7 B8R0.6 CCCCNC(=O)CCl TMT00394 [1,0,0,0,0,0|2,0,0]=3 8 B8R0.6 CCCCNC(=O)OC S352683 [1,0,0,0,0,0|2,0,0]=3 9 B8R0.6 CCCCOC(=O)CCl S431451 [1,0,0,0,0,0|1,0,0]=2 10 B8R0.6 CCCCOC(=O)CS S436992 [1,0,0,0,0,0|1,0,0]=2 11 B8R0.6 CCCCSC(C)CC S570613 [1,0,0,0,0,0|1,1,1]=4 12 B8R0.6 CCOCCC(=O)OC PH000125 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.6 CCSCCC(=O)OC S365688 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.7 CC(C)CCCCCN CDS001505 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.7 CC(C)CCNCCO S393983 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.7 CCCCCCC(C)C S430935 [1,0,0,0,0,0|1,0,1]=3 17 B8R0.7 CCCCCCC(C)Cl S564516 [1,0,0,0,0,0|2,0,1]=4 18 B8R0.7 CCCCSCC(C)C S570567 [1,0,0,0,0,0|2,0,1]=4 19 B8R0.28 C=C(C)CCOC(=O)C S881171 [1,0,0,0,0,0|0,0,2]=3 20 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [1,0,0,0,0,0|3,0,0]=4 21 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,0,0,0,0,0|1,0,0]=2 22 B8R0.28 CC(=O)CCCN(C)C PH014778 [1,0,0,0,0,0|2,0,0]=3 23 B8R0.28 CC(=O)CCOC(=O)C PH003361 [1,0,0,0,0,0|1,0,1]=3 24 B8R0.28 CC(=O)CSCC(C)C EME00074 [1,0,0,0,0,0|2,0,0]=3 25 B8R0.28 CC(=O)OCCN(C)C PH011981 [1,0,0,0,0,0|1,0,0]=2 26 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,0,0,0,0,0|2,0,0]=3 27 B8R0.28 CC(C)COCC(=O)O CDS014100 [1,0,0,0,0,0|3,0,0]=4 28 B8R0.28 CC(C)NCCC(=O)N CDS021106 [1,0,0,0,0,0|3,0,0]=4 29 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [1,0,0,0,0,0|3,0,0]=4 30 B10R0.3 CCOC(=O)CCCN(C)C PH002341 [0,1,0,0,0,0|2,0,0]=3 31 B10R0.3 CCOC(=O)COCC(C)C T332593 [0,1,0,0,0,0|2,0,0]=3 32 B10R0.57 CCC(=O)/C(=C/CC(C)C)/C S84566 [0,1,0,0,0,0|1,0,1]=3 33 B10R0.60 CCC(=O)OCC[N+](C)(C)C S442631 [0,1,0,0,0,0|1,0,0]=2 34 B10R0.60 CNC(=O)CCNC(C)(C)C PH012675 [0,1,0,0,0,0|3,0,0]=4 35 B10R0.98 CC(C)CCOC(=O)C(C)O PH011490 [0,1,0,0,0,0|0,0,0]=1 36 B10R1.13 CC(C)C1=CCC(=O)CC1 T203416 [0,0,0,1,0,0|1,0,2]=4 37 B10R1.13 CC(C)N1CCC(=O)CC1 S563617 [0,0,0,1,0,0|2,0,0]=3 38 B10R1.13 CC(C)[C@@H]1CCC(=O)OC1 T295736 [0,0,0,1,0,0|0,0,0]=1 39 B10R1.13 CN(C)N1CCC(=O)CC1 CBR01632 [0,0,0,1,0,0|3,0,0]=4 40 B10R1.14 CCC(=O)N1CCC(C1)O CDS024255 [0,0,0,1,0,0|2,0,0]=3 41 B10R1.302 CC1(CC=CC(=O)CC1)C T202908 [0,0,0,1,0,0|1,0,1]=3 42 B10R1.302 C[N+]1(CCNC(=O)CC1)C T281166 [0,0,0,1,0,0|2,0,0]=3 43 B8R0.9 C=CC(=O)OCC(C)O S511951 [0,0,0,0,1,0|1,0,2]=4 44 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,0,0,0,1,0|2,0,0]=3 45 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,0,0,0,1,0|2,0,1]=4 46 B8R0.9 CCC(=O)COC(=O)C S362409 [0,0,0,0,1,0|2,0,1]=4 47 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,0,0,0,1,0|0,0,2]=3 48 B10R0.55 COC(=O)CNCCN(C)C CDS023468 [0,0,0,0,0,1|3,0,0]=4 49 B7R0.1 CCCCSCCC S367192 [2,0,0,0,0,0|0,1,1]=4 50 B7R0.1 CCCOCCCN CDS000217 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.3 C=C(CC)CCCC CDS000215 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.3 CCCCC(N)CC CDS021471 [2,0,0,0,0,0|1,0,1]=4 53 B7R0.3 CCCNC(=O)CCl OTV000047 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.3 CCCOC(=O)CBr PH011324 [2,0,0,0,0,0|1,0,0]=3 55 B7R0.3 CCCOC(=O)CCl S431443 [2,0,0,0,0,0|1,0,0]=3 56 B7R0.3 CCCOC(=O)CN PH019063 [2,0,0,0,0,0|1,0,0]=3 57 B7R0.3 CCOCC(=O)OC EME00071 [2,0,0,0,0,0|2,0,0]=4 58 B7R0.3 CCSCS(=O)CC S697834 [2,0,0,0,0,0|2,0,0]=4 59 B7R0.3 CNC(=O)OCCCl L163082 [2,0,0,0,0,0|2,0,0]=4 60 B7R0.3 CNC(=O)OCCO S392650 [2,0,0,0,0,0|2,0,0]=4 61 B7R0.3 CNCCC(=O)NC CBR01261 [2,0,0,0,0,0|2,0,0]=4 62 B7R0.4 C=CCCOC(=O)C S510343 [2,0,0,0,0,0|0,0,2]=4 63 B7R0.4 C=COCCN(C)C S441066 [2,0,0,0,0,0|1,0,1]=4 64 B7R0.4 CC(=O)NCCCO OTV000276 [2,0,0,0,0,0|2,0,0]=4 65 B7R0.4 CC(=O)OCCCS S786683 [2,0,0,0,0,0|1,0,0]=3 66 B7R0.4 CC/C=C/CC(C)C R289604 [2,0,0,0,0,0|0,0,1]=3 67 B7R0.4 CCC/C=C/C(=O)C CDS001219 [2,0,0,0,0,0|1,0,1]=4 68 B7R0.4 CCCCCC(C)Cl CDS000285 [2,0,0,0,0,0|1,0,1]=4 69 B7R0.4 CCCCNC(=O)C CDS013581 [2,0,0,0,0,0|1,0,0]=3 70 B7R0.4 CCCCSC(C)C S570605 [2,0,0,0,0,0|1,0,1]=4 71 B7R0.4 CCCSCC(C)C S547131 [2,0,0,0,0,0|0,1,1]=4 72 B7R0.4 CSCCOC(=O)C S375721 [2,0,0,0,0,0|1,0,0]=3 73 B9R0.5 CCCCCC(=O)CCC S411825 [1,1,0,0,0,0|1,0,0]=3 74 B9R0.5 CCCCNC(=O)CC#N PH010800 [1,1,0,0,0,0|1,0,1]=4 75 B9R0.5 CCCCNC(=O)CCC EME00389 [1,1,0,0,0,0|1,0,0]=3 76 B9R0.5 CCCCNC(=O)CNC CBR01986 [1,1,0,0,0,0|1,0,0]=3 77 B9R0.5 CCCCNC(=O)NCC S802077 [1,1,0,0,0,0|1,0,0]=3 78 B9R0.5 CCCCNC(=O)OCC S406988 [1,1,0,0,0,0|1,0,0]=3 79 B9R0.5 CCCCOC(C)OCC S240214 [1,1,0,0,0,0|1,0,1]=4 80 B9R0.5 CCNC(=O)NCCCO S804738 [1,1,0,0,0,0|2,0,0]=4 81 B9R0.5 CCNC(=O)NCCOC S804746 [1,1,0,0,0,0|2,0,0]=4 82 B9R0.5 CCOC(=O)CCCCI S677175 [1,1,0,0,0,0|2,0,0]=4 83 B9R0.5 CCOC(=O)CCCCN CDS023812 [1,1,0,0,0,0|2,0,0]=4 84 B9R0.5 CCOC(=O)NCCCBr PH001320 [1,1,0,0,0,0|2,0,0]=4 85 B9R0.24 O=C(CCl)OCC(Br)CBr S556394 [1,1,0,0,0,0|2,0,0]=4 86 B9R0.46 CCCCC#CC(=O)OC PH000094 [1,1,0,0,0,0|2,0,0]=4 87 B9R0.46 CCCCCNC(=O)CCl S627690 [1,1,0,0,0,0|2,0,0]=4 88 B9R0.46 COC(=O)CCCCCBr S125334 [1,1,0,0,0,0|2,0,0]=4 89 B9R0.46 COCCCNC(=O)CCl PH017216 [1,1,0,0,0,0|2,0,0]=4 90 B9R0.47 CCCCCC(=O)C(C)C S357944 [1,1,0,0,0,0|1,0,0]=3 91 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [1,1,0,0,0,0|2,0,0]=4 92 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [1,1,0,0,0,0|2,0,0]=4 93 B9R0.56 CC(=O)O[Hg]CC(C)(C)C S881805 [1,1,0,0,0,0|1,0,0]=3 94 B9R0.56 CN(C)CCOS(=O)(=O)C PH012214 [1,1,0,0,0,0|2,0,0]=4 95 B9R0.21 CCC(=O)NOC(C)(C)C S287849 [0,1,0,0,1,0|2,0,0]=4 96 B9R0.21 COC(=O)CSC(C)(C)C EME00019 [0,1,0,0,1,0|2,0,0]=4 97 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [0,1,0,0,1,0|1,0,0]=3 98 B9R0.64 CCC(C)(O)CCC(C)C S504955 [0,1,0,0,1,0|0,0,2]=4 99 B9R0.64 CCS(=O)(=O)CCN(C)C T163368 [0,1,0,0,1,0|2,0,0]=4 100 B9R0.64 CCS(=O)(=O)CCN(C)C T163376 [0,1,0,0,1,0|2,0,0]=4 101 B11R0.176 CCCC(=O)OCCCC(=O)C R396044 [0,1,0,0,0,1|1,0,1]=4 102 B11R0.176 CCOC(=O)OCCCN(C)C S389528 [0,1,0,0,0,1|1,0,0]=3 103 B11R0.1 CCOC(=O)CC(N)CC(C)C CBR01344 [0,2,0,0,0,0|1,0,0]=3 104 B11R0.180 CCCC(=O)OCC[N+](C)(C)C R278742 [0,2,0,0,0,0|1,0,0]=3 105 B9R1.1 O=C1CCC(CC1)CO CDS017814 [1,0,0,1,0,0|2,0,0]=4 106 B9R1.3 CC1CCCC(=O)C1C CDS023514 [1,0,0,1,0,0|1,0,0]=3 107 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [1,0,0,1,0,0|2,0,0]=4 108 B9R1.11 CCC(=O)C1=CCCC1 T246662 [1,0,0,1,0,0|1,0,1]=4 109 B9R1.11 CCC(=O)C1CCOC1 CDS024301 [1,0,0,1,0,0|2,0,0]=4 110 B9R1.11 O=C(CCl)N1CCCC1 OTV000117 [1,0,0,1,0,0|2,0,0]=4 111 B9R1.49 C=C1CCCC(CC1)C T170666 [1,0,0,1,0,0|2,0,0]=4 112 B9R1.49 CN1CCNC(=O)CC1 T298867 [1,0,0,1,0,0|2,0,0]=4 113 B9R1.6 CC(C)C1CCNCC1 CDS000108 [1,0,0,1,0,0|2,0,0]=4 114 B9R1.13 CC(C)CC1CCCN1 CDS005695 [1,0,0,1,0,0|1,0,1]=4 115 B9R1.35 CC(=O)N1CCC(C1)O CDS023189 [1,0,0,1,0,0|2,0,0]=4 116 B9R1.35 CC(=O)N1CC[C@@H](C1)O CDS023190 [1,0,0,1,0,0|2,0,0]=4 117 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,0,0,1,1,0|0,0,0]=2 118 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,0,0,1,1,0|0,0,2]=4 119 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,0,0,1,1,0|0,0,0]=2 120 B9R1.185 CC1(CC1C(=O)NN)C CBR01561 [0,0,0,1,1,0|2,0,0]=4 121 B9R1.185 CCC(=O)C1CC1(C)C CDS023554 [0,0,0,1,1,0|0,0,0]=2 122 B11R1.23 CC1CCCN(C1)C(=O)CCl PH009869 [0,0,0,1,0,1|2,0,0]=4 123 B11R1.23 COC(=O)[C@@H]1C[C@@H](CCN1)C PH019376 [0,0,0,1,0,1|2,0,0]=4 124 B11R1.75 CC(C)NCC1CCC(=O)N1 CBR01012 [0,0,0,1,0,1|1,0,0]=3 125 B11R1.15 CCCC(=O)N1CCC(C1)N PH015378 [0,1,0,1,0,0|2,0,0]=4 126 B11R1.80 CC(=O)CC1CC(C(=O)O1)C T161233 [0,1,0,1,0,0|1,0,1]=4 127 B11R1.678 CC1CC(NC(=O)C(C1)C)C T162787 [0,1,0,1,0,0|1,0,0]=3 128 B11R1.21 CC1CC(C=CC1=O)C(C)C T209848 [0,1,0,1,0,0|1,0,1]=4 129 B11R1.22 CC1CCN(CC1)C(=O)CCl PH010560 [0,1,0,1,0,0|2,0,0]=4 130 B11R1.22 COC(=O)C1CCC(CC1)C PH001309 [0,1,0,1,0,0|2,0,0]=4 131 B11R1.22 [C@@H]1(CC=C(CC1)C)[C@@H](C)CO PH011482 [0,1,0,1,0,0|2,0,0]=4 132 B11R1.566 CC1=CCC(CCC1=O)(C)C T202800 [0,1,0,1,0,0|1,0,1]=4 133 B11R1.19 C[Si](C)(C)C1CCC(=O)CC1 S764620 [0,1,0,1,0,0|1,1,0]=4 134 B11R2.533 [C@H]12C[C@H](C1(C)C)CCC2=O R229253 [0,0,0,2,0,0|1,0,0]=3 135 B11R2.474 O=C1CCCC2CCC1O2 T173460 [0,0,0,2,0,0|2,0,0]=4 136 B11R2.739 CC1(CC2CC(=O)C1C2)C T245739 [0,0,0,2,0,0|1,0,0]=3 137 B11R2.111 O=C1C=CCC2CC2CC1 T198935 [0,0,0,2,0,0|1,0,1]=4 138 B11R2.1077 CC1(CCC(=O)C2C1O2)C T210404 [0,0,0,2,0,0|2,0,0]=4 139 B7R0.6 CC(C)CCC(=N)N CBR00806 [1,0,0,0,1,0|2,0,0]=4 140 B7R0.6 CC(C)CCC(=N)N PH014985 [1,0,0,0,1,0|2,0,0]=4 141 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,0,0,0,1,0|1,0,0]=3 142 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [1,0,0,0,1,0|1,0,1]=4 143 B7R0.6 CC(C)CC[C@@H](C)N S408158 [1,0,0,0,1,0|1,0,1]=4 144 B7R0.6 CC(C)COC(=O)N S362840 [1,0,0,0,1,0|1,0,0]=3 145 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,0,0,0,1,0|2,0,0]=4 146 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,0,0,0,1,0|2,0,0]=4 147 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,0,0,0,1,0|2,0,0]=4 148 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,0,0,0,1,0|2,0,0]=4 149 B7R0.2 C=C(CO)CC(C)C T296279 [0,0,0,0,2,0|2,0,0]=4 150 B7R0.2 CC(C)CC(=O)C#N R260371 [0,0,0,0,2,0|1,0,1]=4 151 B7R0.2 CC(C)OC(=O)CS S593931 [0,0,0,0,2,0|1,0,0]=3 152 B7R0.2 CC(C)OC(=O)NF PH009513 [0,0,0,0,2,0|2,0,0]=4 153 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,0,0,0,2,0|0,0,0]=2 154 B7R0.2 CCC(O)CC(C)C S447455 [0,0,0,0,2,0|0,0,2]=4 155 B7R0.2 COC(=O)CC(C)Cl S559458 [0,0,0,0,2,0|2,0,0]=4 156 B7R0.2 COC(=O)NC(C)C PH006940 [0,0,0,0,2,0|2,0,0]=4