0 B11R0.3 C#CCCCC#CCCCCO S303461 [0,0,0,0,0,0|0,0,4]=4 1 B11R0.3 C=CCCC/C=C/CCCCO S303453 [0,0,0,0,0,0|0,0,2]=2 2 B11R0.3 CCCCCCCCCCC#N R750212 [0,0,0,0,0,0|2,0,1]=3 3 B11R0.3 CCCCCCCCCCSC S540161 [0,0,0,0,0,0|2,0,1]=3 4 B11R0.3 CCCCCCCCCC[Hg]Cl S572586 [0,0,0,0,0,0|3,0,0]=3 5 B11R0.3 CCCCCCCCCSCC S547158 [0,0,0,0,0,0|2,0,2]=4 6 B11R0.3 CCCCCCCCNCCN PH000414 [0,0,0,0,0,0|2,0,2]=4 7 B11R0.3 CCCCCCCCNCCN S235881 [0,0,0,0,0,0|2,0,2]=4 8 B11R0.3 CCCCCCCCNCCS PH012947 [0,0,0,0,0,0|1,1,2]=4 9 B11R0.3 COCCCCCCCCOC S344400 [0,0,0,0,0,0|3,0,1]=4 10 B10R0.71 C#CCCCCCCCCC CDS001229 [1,0,0,0,0,0|0,0,2]=3 11 B10R0.71 C=CCC/C=C\CCCCO S310573 [1,0,0,0,0,0|0,0,2]=3 12 B10R0.71 CCCCCCCCCCF S570354 [1,0,0,0,0,0|1,0,1]=3 13 B10R0.71 CCCCCCCCN=C=S CDS013725 [1,0,0,0,0,0|2,0,1]=4 14 B10R0.71 CCCCCCCCSCC S570656 [1,0,0,0,0,0|1,0,2]=4 15 B10R0.71 CCCCCCCSCCO S362220 [1,0,0,0,0,0|1,0,1]=3 16 B10R0.71 CCCCCCNCCCC OTV000454 [1,0,0,0,0,0|1,0,2]=4 17 B10R0.71 CCCCCCOCCCN S392022 [1,0,0,0,0,0|2,0,1]=4 18 B10R0.71 CCCCCNCCCCC S503770 [1,0,0,0,0,0|1,0,2]=4 19 B10R0.71 COCCCCCCCCN PH012543 [1,0,0,0,0,0|2,0,1]=4 20 B10R0.71 ICCCCCCCCCI S764507 [1,0,0,0,0,0|2,0,0]=3 21 B10R0.71 NCCCOCCOCCO PH002424 [1,0,0,0,0,0|3,0,0]=4 22 B10R0.71 [NH2+](CCCCl)CCCCCC R738158 [1,0,0,0,0,0|2,0,1]=4 23 B12R0.5 CCCCCCCCCCCCN S825913 [0,1,0,0,0,0|1,0,2]=4 24 B12R0.5 CCCCCCCCCCCCN S825956 [0,1,0,0,0,0|1,0,2]=4 25 B12R0.5 CCCCCCCCCCCCN S826987 [0,1,0,0,0,0|1,0,2]=4 26 B12R0.5 CCCCCCCCCCSC#N S345245 [0,1,0,0,0,0|2,0,1]=4 27 B12R0.5 CCCCCCCCCCSCC S546925 [0,1,0,0,0,0|1,0,2]=4 28 B12R0.5 CCCCCCCCNCCCN PH000443 [0,1,0,0,0,0|1,0,2]=4 29 B12R0.5 CCCCCCCCSCCC#N S236233 [0,1,0,0,0,0|2,0,1]=4 30 B12R0.5 CCCCCCNCCCCCC S563226 [0,1,0,0,0,0|1,0,2]=4 31 B12R0.5 ICCCCCCCCCCCI S764493 [0,1,0,0,0,0|1,0,2]=4 32 B12R0.5 NCCCCCCCCCCCN CDS000080 [0,1,0,0,0,0|1,0,2]=4 33 B12R0.206 CCCCCCCC(C)NCCO S540285 [0,1,0,0,0,0|1,0,2]=4 34 B12R0.234 C=CCCCCCCCCC(=O)[O-] CDS003850 [0,1,0,0,0,0|0,0,2]=3 35 B12R0.234 CC(=O)NCCCCCCCCN S233641 [0,1,0,0,0,0|2,0,1]=4 36 B12R0.234 CCCCCCCCCCC(=N)N PH012196 [0,1,0,0,0,0|2,0,0]=3 37 B12R0.234 CCCCCCCCCNC(=S)N PH008429 [0,1,0,0,0,0|3,0,0]=4 38 B12R0.234 CCCCCCCCCOC(=O)C S364258 [0,1,0,0,0,0|2,0,1]=4 39 B12R0.234 CCCCCCCCCSC(=N)N PH011951 [0,1,0,0,0,0|3,0,0]=4 40 B12R0.234 CCCCCCCCNCC(=O)N PH010602 [0,1,0,0,0,0|3,0,0]=4 41 B12R0.234 CCCCCCCCOCC(=O)O PH010016 [0,1,0,0,0,0|3,0,0]=4 42 B12R0.234 N#CCCCCCCCCC(=O)O S367591 [0,1,0,0,0,0|1,0,2]=4 43 B12R0.248 C=CC(=O)OCCCCCCCC CDS004485 [0,1,0,0,0,0|2,0,1]=4 44 B12R0.248 CCCCCCCCCC([NH3+])CO L498637 [0,1,0,0,0,0|0,0,2]=3 45 B12R0.248 OCCCCCCCCC(O)CO CDS000271 [0,1,0,0,0,0|1,0,1]=3 46 B12R1.8 C(=O)OCCCC1CCCCO1 T177490 [0,0,0,1,0,0|2,0,0]=3 47 B12R1.8 CCCCCCC1CCCCC1 S415766 [0,0,0,1,0,0|1,0,2]=4 48 B12R1.8 ClCCCCOC1CCCCO1 PH000153 [0,0,0,1,0,0|2,0,1]=4 49 B12R1.8 N#CCCCOC1CCCCO1 PH008808 [0,0,0,1,0,0|2,0,1]=4 50 B12R1.8 OCCCCOC1CCCCO1 T244813 [0,0,0,1,0,0|2,0,1]=4 51 B12R1.37 C(=O)OCCCCC1CCCO1 T177369 [0,0,0,1,0,0|2,0,0]=3 52 B12R1.150 O=C1CCCCCCCCC1=O T209074 [0,0,0,1,0,0|1,0,2]=4 53 B12R1.150 O=C1CCCCCCCCC1O S116742 [0,0,0,1,0,0|1,0,0]=2 54 B12R1.267 COCCN[C@@H]1CCCC[C@H]1O PH016400 [0,0,0,1,0,0|2,0,1]=4 55 B12R1.267 COCCN[C@@H]1CCCC[C@H]1O PH016529 [0,0,0,1,0,0|2,0,1]=4 56 B12R1.410 CCC1CCCCCCCCC1 T168122 [0,0,0,1,0,0|1,0,2]=4 57 B12R1.550 C1CCCCCCCCCCC1 S436402 [0,0,0,1,0,0|1,0,2]=4 58 B9R0.45 CCCCCCCCNC CDS003222 [2,0,0,0,0,0|1,0,1]=4 59 B9R0.45 CCCCCCCCON PH014161 [2,0,0,0,0,0|2,0,0]=4 60 B9R0.45 CCCCCCCC[Hg]Cl S572551 [2,0,0,0,0,0|2,0,0]=4 61 B9R0.45 CCCCCCSCCO S362344 [2,0,0,0,0,0|1,0,0]=3 62 B9R0.45 CCCCCNCCCC OTV000733 [2,0,0,0,0,0|1,0,1]=4 63 B9R0.45 CCCCNCCCCO PH011467 [2,0,0,0,0,0|1,0,0]=3 64 B11R0.40 C=CS(=O)CCCCCCCC R395390 [1,1,0,0,0,0|1,0,0]=3 65 B11R0.40 CCCCCCCCC(O)C#N PH007041 [1,1,0,0,0,0|1,0,1]=4 66 B11R0.40 CCCCCCCCC([NH3+])CO L498629 [1,1,0,0,0,0|0,0,1]=3 67 B11R0.81 CCCCCCC(C)NCCO CDS003690 [1,1,0,0,0,0|1,0,1]=4 68 B11R0.148 CCCCCCCCC=C(C)C T293466 [1,1,0,0,0,0|0,0,2]=4 69 B11R0.148 CCCCCCCCCC(=N)N PH012191 [1,1,0,0,0,0|1,0,0]=3 70 B11R0.148 CCCCCCCCCC(=O)N S549878 [1,1,0,0,0,0|1,0,0]=3 71 B11R0.148 CCCCCCCCCC(C)Br S452572 [1,1,0,0,0,0|0,0,2]=4 72 B11R0.148 CCCCCCCCCC(C)N S540293 [1,1,0,0,0,0|0,0,2]=4 73 B11R0.148 CCCCCCCCSC(=N)N S385239 [1,1,0,0,0,0|2,0,0]=4 74 B11R0.148 O=C(O)CCCCCCCCBr T333328 [1,1,0,0,0,0|1,0,1]=4 75 B11R0.148 O=C(O)CCCCCCCCO CDS018651 [1,1,0,0,0,0|1,0,0]=3 76 B13R0.54 C=CCCCCCCCCOC(=O)C PH011353 [0,2,0,0,0,0|0,0,2]=4 77 B13R0.54 CCCCCCCCCCOC(=O)C S359947 [0,2,0,0,0,0|1,0,1]=4 78 B13R0.54 CCCCCCCCCNCC(=O)O PH014167 [0,2,0,0,0,0|2,0,0]=4 79 B13R0.54 CCCCCCCCOCCC(=O)O S530719 [0,2,0,0,0,0|2,0,0]=4 80 B13R0.54 CCCCCCCCSCCC(=O)O S233579 [0,2,0,0,0,0|2,0,0]=4 81 B13R0.54 CCCCSCCCCCCC(=O)O R397334 [0,2,0,0,0,0|2,0,0]=4 82 B13R0.147 C=CCCCCCCCCC(=O)NO PH008204 [0,2,0,0,0,0|0,0,1]=3 83 B13R0.147 CCCCCCCCCCC([NH3+])CO L498645 [0,2,0,0,0,0|0,0,2]=4 84 B13R0.336 OC/C=C/CCCCCCCCCBr S881554 [0,2,0,0,0,0|1,0,0]=3 85 B13R0.336 OCCCCCCCCCCCCCl PH008321 [0,2,0,0,0,0|0,0,2]=4 86 B13R0.150 CCCCCCCCCC(C)C(=O)O PH003560 [0,2,0,0,0,0|2,0,0]=4 87 B13R0.179 CC(=O)CCCCCCCCC(=O)O S826499 [0,2,0,0,0,0|0,0,2]=4 88 B13R0.179 CC(Br)CCCCCCCCC(=O)O L203696 [0,2,0,0,0,0|2,0,0]=4 89 B11R1.4 C(=O)OCCCC1CCCO1 T177563 [1,0,0,1,0,0|2,0,0]=4 90 B11R1.4 CCCCOCC1CCCO1 S866369 [1,0,0,1,0,0|1,0,1]=4 91 B11R1.17 C=CCN[C@@H]1CCCC[C@H]1O PH007887 [1,0,0,1,0,0|1,0,0]=3 92 B11R1.17 CC1CCCCN1CCCO S353426 [1,0,0,1,0,0|1,0,1]=4 93 B11R1.17 CCCCC1CCCCC1O S359122 [1,0,0,1,0,0|0,0,1]=3 94 B11R1.26 OCC1CCCCCCC1O T232882 [1,0,0,1,0,0|1,0,0]=3 95 B11R1.28 C=CCCOC1CCCCO1 T241415 [1,0,0,1,0,0|1,0,0]=3 96 B11R1.28 CCCCCC1CCCCC1 S431664 [1,0,0,1,0,0|0,0,2]=4 97 B11R1.28 CNCCCC1CCCCC1 PH010303 [1,0,0,1,0,0|1,0,1]=4 98 B11R1.28 N#CCCCC1CCCCC1 S432636 [1,0,0,1,0,0|1,0,1]=4 99 B11R1.28 NNCCCC1CCCCC1 PH019011 [1,0,0,1,0,0|2,0,0]=4 100 B11R1.41 C=CCC\1CCCC/C1=N\O PH007826 [1,0,0,1,0,0|1,0,1]=4 101 B11R1.51 [C@@H]1(CCCCC[C@H]1CO)CO T192716 [1,0,0,1,0,0|1,0,0]=3 102 B11R1.92 C1CCCCCCCCCC1 T330035 [1,0,0,1,0,0|0,0,2]=4 103 B11R1.101 O=C1C=CCCCCCCC1 T231835 [1,0,0,1,0,0|0,0,2]=4 104 B11R1.101 O=C1CCCCCCCCN1 S929964 [1,0,0,1,0,0|2,0,0]=4 105 B11R1.117 NCCC1CCCCCCC1 CBR01321 [1,0,0,1,0,0|1,0,1]=4 106 B11R1.180 CCCCCC1CCCC1=O S148938 [1,0,0,1,0,0|1,0,0]=3 107 B11R1.203 CCCCC1CCCCCN1 PH015579 [1,0,0,1,0,0|1,0,1]=4 108 B11R1.203 OCCCN1CCCCCC1 CBR00469 [1,0,0,1,0,0|1,0,1]=4 109 B13R1.119 CCCCCCCCC1OCCO1 T172561 [0,1,0,1,0,0|0,0,2]=4 110 B13R1.279 OC1C=CCCCCCCCCC1 T203130 [0,1,0,1,0,0|0,0,0]=2 111 B13R1.470 CCCC(C)CC1CCCCC1=O S511137 [0,1,0,1,0,0|2,0,0]=4 112 B13R1.603 CCC1CCCCCCCCC1=O T168572 [0,1,0,1,0,0|1,0,1]=4 113 B13R1.654 CCCCCCCC1CCCC1=O S362212 [0,1,0,1,0,0|1,0,1]=4 114 B13R1.9128 C=CCC1(CCCCCCC1=O)O T273007 [0,1,0,1,0,0|0,0,2]=4 115 B13R1.28 C#CCCCCOC1CCCCO1 T166588 [0,1,0,1,0,0|0,0,2]=4 116 B13R1.28 CCCCCCOC1CCCCO1 S35220 [0,1,0,1,0,0|0,0,2]=4 117 B13R1.1944 [18OH][C@@]1(CCCC[C@@H]1OC)CCCO T244511 [0,1,0,1,0,0|1,0,1]=4 118 B13R1.283 C=C1CCCCCCC1CN(C)C T213659 [0,1,0,1,0,0|2,0,0]=4 119 B13R1.380 CCCC1CCCCC1CC(=O)O L128902 [0,1,0,1,0,0|2,0,0]=4 120 B13R2.3 C1CCC(OC1)C2CCCCO2 S834777 [0,0,0,2,0,0|1,0,1]=4 121 B13R2.14 O=C1CCCCC12CCCCC2 T295582 [0,0,0,2,0,0|2,0,0]=4 122 B13R2.4787 [C@H]12CCCCCCCC1C(=O)N2 T179159 [0,0,0,2,0,0|2,0,0]=4 123 B13R2.4787 [C@H]12CCCCCCC[C@H]1C(=O)N2 T179191 [0,0,0,2,0,0|2,0,0]=4 124 B13R2.369 CC1CC2CCCCC2CC1=O S450723 [0,0,0,2,0,0|2,0,0]=4 125 B13R2.342 OC1CCCC2C1CCCC2O R425729 [0,0,0,2,0,0|1,0,1]=4