0 B13R0.336 CCCCCCCCCCCCC#N S450065 [0,0,0,0,0,0|1,0,1]=2 1 B13R0.336 CCCCCCCCCCNCCN PH000736 [0,0,0,0,0,0|2,0,1]=3 2 B13R0.336 CCCCCCCCCCOCC#N S240419 [0,0,0,0,0,0|2,0,1]=3 3 B13R0.336 CCCCCCSSCCCCCC S570745 [0,0,0,0,0,0|3,0,1]=4 4 B13R0.336 CCCNCCCCCCNCCC S393959 [0,0,0,0,0,0|3,0,1]=4 5 B13R0.336 OCCCCCCCCCCCCCl PH008321 [0,0,0,0,0,0|1,0,2]=3 6 B12R0.5 CCCCCCCCCCCCN S825913 [1,0,0,0,0,0|1,0,0]=2 7 B12R0.5 CCCCCCCCCCCCN S825956 [1,0,0,0,0,0|1,0,0]=2 8 B12R0.5 CCCCCCCCCCCCN S826987 [1,0,0,0,0,0|1,0,0]=2 9 B12R0.5 CCCCCCCCCCSC#N S345245 [1,0,0,0,0,0|2,0,1]=4 10 B12R0.5 CCCCCCCCCCSCC S546925 [1,0,0,0,0,0|1,0,1]=3 11 B12R0.5 CCCCCCCCNCCCN PH000443 [1,0,0,0,0,0|2,0,0]=3 12 B12R0.5 CCCCCCCCSCCC#N S236233 [1,0,0,0,0,0|2,0,1]=4 13 B12R0.5 CCCCCCNCCCCCC S563226 [1,0,0,0,0,0|1,0,1]=3 14 B12R0.5 ICCCCCCCCCCCI S764493 [1,0,0,0,0,0|2,0,0]=3 15 B12R0.5 NCCCCCCCCCCCN CDS000080 [1,0,0,0,0,0|2,0,0]=3 16 B14R0.337 CCCCCCCCCCCC(=O)CC S543985 [0,1,0,0,0,0|1,0,2]=4 17 B14R0.337 CCCCCCCCCCCC([NH3+])CO L498653 [0,1,0,0,0,0|0,0,2]=3 18 B14R0.392 CCCCCCCCCCCC#CCBr PH006612 [0,1,0,0,0,0|1,0,2]=4 19 B14R0.392 CCCCCCCCCCCCCC#N S566004 [0,1,0,0,0,0|1,0,1]=3 20 B14R0.392 CCCCCCCCCCCCSC#N S517496 [0,1,0,0,0,0|1,0,1]=3 21 B14R0.392 CCCCCCCCCCCOCCO CDS018221 [0,1,0,0,0,0|0,0,2]=3 22 B14R0.392 CCCCCCCCCCOCCC#N PH003688 [0,1,0,0,0,0|1,0,1]=3 23 B14R0.392 CCCCCCCOCCCCCCC S565717 [0,1,0,0,0,0|1,0,1]=3 24 B14R0.392 CCCCCCCSCCCCCCC S413135 [0,1,0,0,0,0|1,0,1]=3 25 B14R0.392 CCOCCCCCCCCCOCC S842664 [0,1,0,0,0,0|2,0,1]=4 26 B14R0.394 CC(=O)NCCCCCCCCCCN S236241 [0,1,0,0,0,0|2,0,0]=3 27 B14R0.394 CCCCCCCCCCCCC(=N)N PH011812 [0,1,0,0,0,0|1,0,0]=2 28 B14R0.394 CCCCCCCCCCCCC(=O)N S563005 [0,1,0,0,0,0|0,0,0]=1 29 B14R0.394 CCCCCCCCCCCSC(=N)N PH011950 [0,1,0,0,0,0|2,0,0]=3 30 B14R0.394 N#CCCCCCCCCCCC(=O)O R277878 [0,1,0,0,0,0|1,0,1]=3 31 B14R1.247 O=C1CCCCCCCCCCC1=O T209082 [0,0,0,1,0,0|1,0,1]=3 32 B14R1.247 O=C1CCCCCCCCCCC1Br S371076 [0,0,0,1,0,0|1,0,0]=2 33 B14R1.247 O=C1CCCCCCCCCCC1O S565679 [0,0,0,1,0,0|1,0,0]=2 34 B14R1.247 OC1CCCCCCCCCCC1Cl S307475 [0,0,0,1,0,0|1,0,2]=4 35 B14R1.247 OC1CCCCCCCCCCC1O S427101 [0,0,0,1,0,0|1,0,2]=4 36 B14R1.845 CNC1CCCCCCCCCCC1 S428485 [0,0,0,1,0,0|2,0,0]=3 37 B14R1.845 OCC1CCCCCCCCCCC1 R278785 [0,0,0,1,0,0|0,0,2]=3 38 B14R1.845 ON=C1CCCCCCCCCCC1 S931969 [0,0,0,1,0,0|1,0,2]=4 39 B11R0.3 CC/C=C/CCCCCCCC PH003558 [2,0,0,0,0,0|0,0,2]=4 40 B11R0.3 CCCCCCCCCCC#N R750212 [2,0,0,0,0,0|1,0,1]=4 41 B11R0.3 CCCCCCCCCCSC S540161 [2,0,0,0,0,0|1,0,0]=3 42 B11R0.3 CCCCCCCCCC[Hg]Cl S572586 [2,0,0,0,0,0|2,0,0]=4 43 B11R0.3 CCCCCCCCCSCC S547158 [2,0,0,0,0,0|1,0,0]=3 44 B11R0.3 CCCCCCCCNCCN PH000414 [2,0,0,0,0,0|2,0,0]=4 45 B11R0.3 CCCCCCCCNCCN S235881 [2,0,0,0,0,0|2,0,0]=4 46 B11R0.3 CCCCCCCCNCCS PH012947 [2,0,0,0,0,0|1,1,0]=4 47 B11R0.3 CCCCCSSCCCCC CDS000577 [2,0,0,0,0,0|2,0,0]=4 48 B11R0.3 CCCSCCCCSCCC S347868 [2,0,0,0,0,0|2,0,0]=4 49 B11R0.3 COCCCCCCCCOC S344400 [2,0,0,0,0,0|2,0,0]=4 50 B13R0.2 CCCCCCCCCC(=O)CCC CDS000692 [1,1,0,0,0,0|0,0,2]=4 51 B13R0.54 CCCCCCCCCCOC(=O)C S359947 [1,1,0,0,0,0|1,0,0]=3 52 B13R0.54 CCCCCCCCCNCC(=O)O PH014167 [1,1,0,0,0,0|1,0,0]=3 53 B13R0.54 CCCCCCCCOCCC(=O)O S530719 [1,1,0,0,0,0|1,0,0]=3 54 B13R0.54 CCCCCCCCSCCC(=O)O S233579 [1,1,0,0,0,0|1,0,0]=3 55 B13R0.54 CCCCSCCCCCCC(=O)O R397334 [1,1,0,0,0,0|1,0,0]=3 56 B13R0.147 CCCCCCCCCCC([NH3+])CO L498645 [1,1,0,0,0,0|0,0,1]=3 57 B13R0.165 CCCCCCC(C)CCCCCC PH007361 [1,1,0,0,0,0|0,0,1]=3 58 B13R0.165 CCCCCCC(O)CCCCCC S544213 [1,1,0,0,0,0|0,0,1]=3 59 B13R0.165 CCCCCCN(N)CCCCCC PH007222 [1,1,0,0,0,0|1,0,1]=4 60 B13R0.165 CCCCCC[Sn](=O)CCCCCC S395749 [1,1,0,0,0,0|1,0,1]=4 61 B15R0.133 CCCCCCCC(=O)CCCCCCC S828408 [0,2,0,0,0,0|1,0,1]=4 62 B15R0.133 CCCCCCCC(N)CCCCCCC S540234 [0,2,0,0,0,0|1,0,1]=4 63 B15R0.133 CCCCCCCP(=O)CCCCCCC R465763 [0,2,0,0,0,0|1,0,1]=4 64 B15R0.149 CCCCCCCCC(=O)CCCCCC S543780 [0,2,0,0,0,0|1,0,1]=4 65 B15R0.193 NCCCCCC(=O)CCCCCC(=O)O S869929 [0,2,0,0,0,0|1,0,1]=4 66 B15R0.193 NCCCCCC(=O)CCCCCC(=O)O S872393 [0,2,0,0,0,0|1,0,1]=4 67 B15R0.322 CCCCCCCCCC(C)NCCCN PH000876 [0,2,0,0,0,0|1,0,1]=4 68 B15R0.81 CCCCCCCCCCCNC(=O)CCl S382140 [0,2,0,0,0,0|1,0,0]=3 69 B15R0.253 CCCCCCCCCCCC(CC)CC PH001128 [0,2,0,0,0,0|1,0,1]=4 70 B15R0.254 CCCCCCCCCCCC(C)(O)CC S578177 [0,2,0,0,0,0|1,0,1]=4 71 B15R0.366 CCCCCCCCCCCC(=O)CCN S236551 [0,2,0,0,0,0|1,0,1]=4 72 B15R0.70 C=CCOCCCCCCCCCCCC PH008626 [0,2,0,0,0,0|1,0,0]=3 73 B15R0.70 CCCCCCCCCCCCCC[Hg]Br S835137 [0,2,0,0,0,0|1,0,1]=4 74 B15R0.70 CCCCCCCCCCCCCC[Hg]Cl S572527 [0,2,0,0,0,0|1,0,1]=4 75 B15R0.164 CCCC/C=C\CCCCCCOC(=O)C R751197 [0,2,0,0,0,0|0,0,2]=4 76 B15R0.164 CCCCCCCCCCC/C=C/C(=O)C PH008562 [0,2,0,0,0,0|0,0,1]=3 77 B15R0.164 CCCCCCCCCCCCOC(=O)N PH007036 [0,2,0,0,0,0|0,0,0]=2 78 B15R0.164 CCCCCCCCCCCNCC(C)O L305669 [0,2,0,0,0,0|0,0,2]=4 79 B15R0.164 CCCCCCCCCCSCCC(=O)O R397288 [0,2,0,0,0,0|0,0,0]=2 80 B15R0.111 CCOC(=O)CCCCCCCCC(=O)O S516155 [0,2,0,0,0,0|1,0,1]=4 81 B15R0.252 CCCCCCCCCCCCS(=O)(=O)Cl CDS001450 [0,2,0,0,0,0|1,0,0]=3 82 B13R1.28 CCCCCCCC1CCCCC1 S412422 [1,0,0,1,0,0|0,0,1]=3 83 B13R1.28 CCCCCCOC1CCCCO1 S35220 [1,0,0,1,0,0|1,0,1]=4 84 B13R1.28 NCCCCCCN1CCCCC1 OTV000943 [1,0,0,1,0,0|2,0,0]=4 85 B13R1.119 CCCCCCCCC1OCCO1 T172561 [1,0,0,1,0,0|1,0,1]=4 86 B13R1.279 OC1C=CCCCCCCCCC1 T203130 [1,0,0,1,0,0|1,0,1]=4 87 B13R1.603 CCC1CCCCCCCCC1=O T168572 [1,0,0,1,0,0|0,0,0]=2 88 B13R1.654 CCCCCCCC1CCCC1=O S362212 [1,0,0,1,0,0|0,0,0]=2 89 B13R1.1887 NCCCCCN1CCCCCC1 OTV000942 [1,0,0,1,0,0|2,0,0]=4 90 B13R1.2883 N1CCCCCCCCCCCC1 S457582 [1,0,0,1,0,0|1,0,0]=3 91 B15R1.8153 O=C1C(CCCCCCCCCC1Br)Br S431079 [0,1,0,1,0,0|1,0,0]=3 92 B15R1.15405 C=CC1(CCCCCCCCCCC1)O R228672 [0,1,0,1,0,0|1,0,0]=3 93 B15R1.15405 CCC1(CCCCCCCCCCC1)O S578126 [0,1,0,1,0,0|1,0,1]=4 94 B15R1.1188 CCCCCC1COCCC1OC(=O)C S528374 [0,1,0,1,0,0|2,0,0]=4 95 B15R1.8048 O=C1NCCCCCCCCCC1(Br)Br S871664 [0,1,0,1,0,0|2,0,0]=4 96 B15R1.9036 CC(=O)C1CCCCCCCCCCC1 R395722 [0,1,0,1,0,0|0,0,0]=2 97 B15R1.9036 O=C(O)C1=CCCCCCCCCCC1 T254339 [0,1,0,1,0,0|0,0,2]=4 98 B15R2.55 O=C1CCCN1CCC2CCCCN2 CBR01163 [0,0,0,2,0,0|2,0,0]=4 99 B15R2.55 O=C1CCCN1CCC2CCNCC2 CBR01232 [0,0,0,2,0,0|2,0,0]=4 100 B15R2.20838 C1(CCCC2CCCCC1N2C)CC T168157 [0,0,0,2,0,0|2,0,0]=4