0 B11R0.3 C=CCCC/C=C/CCCCO S303453 [0,0,0,0,0,0|2,0,2]=4 1 B11R0.3 CC/C=C/CCCCCCCC PH003558 [0,0,0,0,0,0|1,0,3]=4 2 B11R0.3 CCCCCCCCC#CCBr PH009442 [0,0,0,0,0,0|1,0,3]=4 3 B11R0.3 CCCCCCCCCCC#N R750212 [0,0,0,0,0,0|1,0,1]=2 4 B11R0.3 CCCCCCCCCCSC S540161 [0,0,0,0,0,0|2,0,0]=2 5 B11R0.3 CCCCCCCCCC[Hg]Cl S572586 [0,0,0,0,0,0|2,0,0]=2 6 B11R0.3 CCCCCCCCCSCC S547158 [0,0,0,0,0,0|2,0,1]=3 7 B11R0.3 CCCCCCCCNCCN PH000414 [0,0,0,0,0,0|2,0,1]=3 8 B11R0.3 CCCCCCCCNCCN S235881 [0,0,0,0,0,0|2,0,1]=3 9 B11R0.3 CCCCCCCCNCCS PH012947 [0,0,0,0,0,0|1,1,1]=3 10 B11R0.3 CCCCCSSCCCCC CDS000577 [0,0,0,0,0,0|3,0,1]=4 11 B11R0.3 CCCSCCCCSCCC S347868 [0,0,0,0,0,0|3,0,1]=4 12 B11R0.3 COCCCCCCCCOC S344400 [0,0,0,0,0,0|3,0,0]=3 13 B10R0.71 C#CCCCCCCCCC CDS001229 [1,0,0,0,0,0|0,0,2]=3 14 B10R0.71 CCCCCCCCCCF S570354 [1,0,0,0,0,0|1,0,0]=2 15 B10R0.71 CCCCCCCCN=C=S CDS013725 [1,0,0,0,0,0|1,1,1]=4 16 B10R0.71 CCCCCCCCSCC S570656 [1,0,0,0,0,0|1,0,1]=3 17 B10R0.71 CCCCCCCSCCO S362220 [1,0,0,0,0,0|1,0,1]=3 18 B10R0.71 CCCCCCNCCCC OTV000454 [1,0,0,0,0,0|1,0,1]=3 19 B10R0.71 CCCCCCOCCCN S392022 [1,0,0,0,0,0|2,0,0]=3 20 B10R0.71 CCCCCNCCCCC S503770 [1,0,0,0,0,0|1,0,1]=3 21 B10R0.71 COCCCCCCCCN PH012543 [1,0,0,0,0,0|2,0,0]=3 22 B10R0.71 ICCCCCCCCCI S764507 [1,0,0,0,0,0|2,0,0]=3 23 B10R0.71 [NH2+](CCCCl)CCCCCC R738158 [1,0,0,0,0,0|2,0,0]=3 24 B12R0.5 C(=O)OCCCCCCCOC=O T177385 [0,1,0,0,0,0|2,0,1]=4 25 B12R0.5 CCCCCCCCCCCCN S825913 [0,1,0,0,0,0|1,0,1]=3 26 B12R0.5 CCCCCCCCCCCCN S825956 [0,1,0,0,0,0|1,0,1]=3 27 B12R0.5 CCCCCCCCCCCCN S826987 [0,1,0,0,0,0|1,0,1]=3 28 B12R0.5 CCCCCCCCCCSC#N S345245 [0,1,0,0,0,0|1,0,1]=3 29 B12R0.5 CCCCCCCCCCSCC S546925 [0,1,0,0,0,0|1,0,1]=3 30 B12R0.5 CCCCCCCCNCCCN PH000443 [0,1,0,0,0,0|1,0,1]=3 31 B12R0.5 CCCCCCCCSCCC#N S236233 [0,1,0,0,0,0|1,0,1]=3 32 B12R0.5 CCCCCCNCCCCCC S563226 [0,1,0,0,0,0|1,0,1]=3 33 B12R0.5 ICCCCCCCCCCCI S764493 [0,1,0,0,0,0|1,0,1]=3 34 B12R0.5 NCCCCCCCCCCCN CDS000080 [0,1,0,0,0,0|1,0,1]=3 35 B12R0.206 CCCCCCCC(C)NCCO S540285 [0,1,0,0,0,0|1,0,2]=4 36 B12R0.234 C=CCCCCCCCCC(=O)[O-] CDS003850 [0,1,0,0,0,0|0,0,2]=3 37 B12R0.234 CC(=O)NCCCCCCCCN S233641 [0,1,0,0,0,0|2,0,0]=3 38 B12R0.234 CCCCCCCCCCC(=N)N PH012196 [0,1,0,0,0,0|1,0,0]=2 39 B12R0.234 CCCCCCCCCNC(=S)N PH008429 [0,1,0,0,0,0|1,1,0]=3 40 B12R0.234 CCCCCCCCCOC(=O)C S364258 [0,1,0,0,0,0|1,0,0]=2 41 B12R0.234 CCCCCCCCCSC(=N)N PH011951 [0,1,0,0,0,0|2,0,0]=3 42 B12R0.234 CCCCCCCCNCC(=O)N PH010602 [0,1,0,0,0,0|1,0,0]=2 43 B12R0.234 CCCCCCCCOCC(=O)O PH010016 [0,1,0,0,0,0|1,0,0]=2 44 B12R0.234 N#CCCCCCCCCC(=O)O S367591 [0,1,0,0,0,0|1,0,1]=3 45 B12R0.248 C=CC(=O)OCCCCCCCC CDS004485 [0,1,0,0,0,0|2,0,1]=4 46 B12R0.248 CCCCCCCCCC(=O)CC CDS000235 [0,1,0,0,0,0|1,0,2]=4 47 B12R0.248 CCCCCCCCCC(=O)NN S550280 [0,1,0,0,0,0|2,0,1]=4 48 B12R0.248 CCCCCCCCCC([NH3+])CO L498637 [0,1,0,0,0,0|0,0,2]=3 49 B12R0.248 OCCCCCCCCC(O)CO CDS000271 [0,1,0,0,0,0|1,0,2]=4 50 B12R1.8 C(=O)OCCCC1CCCCO1 T177490 [0,0,0,1,0,0|2,0,0]=3 51 B12R1.8 CCCCCCC1CCCCC1 S415766 [0,0,0,1,0,0|1,0,1]=3 52 B12R1.8 CCCCCCC1CCNCC1 PH013358 [0,0,0,1,0,0|2,0,1]=4 53 B12R1.8 N#CCCCCN1CCCCC1 S449776 [0,0,0,1,0,0|2,0,1]=4 54 B12R1.8 NCCCCCN1CCCCC1 OTV000941 [0,0,0,1,0,0|2,0,1]=4 55 B12R1.37 C(=O)OCCCCC1CCCO1 T177369 [0,0,0,1,0,0|2,0,0]=3 56 B12R1.121 CCC1CCCCN1CCCN PH015340 [0,0,0,1,0,0|2,0,1]=4 57 B12R1.150 O=C1CCCCCCCCC1=O T209074 [0,0,0,1,0,0|1,0,1]=3 58 B12R1.150 O=C1CCCCCCCCC1O S116742 [0,0,0,1,0,0|1,0,0]=2 59 B12R1.169 CCCC1CCCCC1OCC T183857 [0,0,0,1,0,0|2,0,1]=4 60 B12R1.329 SCCNC1CCCCCCC1 PH012912 [0,0,0,1,0,0|1,1,1]=4 61 B12R1.410 CCC1CCCCCCCCC1 T168122 [0,0,0,1,0,0|1,0,1]=3 62 B12R1.550 C1CCCCCCCCCCC1 S436402 [0,0,0,1,0,0|1,0,1]=3 63 B12R1.1414 CNCCCN1CCCCCC1 PH014363 [0,0,0,1,0,0|3,0,0]=4 64 B12R1.1414 N#CCCCN1CCCCCC1 S373508 [0,0,0,1,0,0|2,0,1]=4 65 B12R1.1414 NCCCCN1CCCCCC1 CBR02326 [0,0,0,1,0,0|2,0,1]=4 66 B9R0.45 CCCCCCCCNC CDS003222 [2,0,0,0,0,0|1,0,0]=3 67 B9R0.45 CCCCCCCCON PH014161 [2,0,0,0,0,0|2,0,0]=4 68 B9R0.45 CCCCCCCC[Hg]Cl S572551 [2,0,0,0,0,0|2,0,0]=4 69 B9R0.45 CCCCCCSCCO S362344 [2,0,0,0,0,0|1,0,1]=4 70 B9R0.45 CCCCCNCCCC OTV000733 [2,0,0,0,0,0|1,0,0]=3 71 B9R0.45 CCCCNCCCCO PH011467 [2,0,0,0,0,0|1,0,1]=4 72 B9R0.45 CCCSCCSCCC S347841 [2,0,0,0,0,0|2,0,0]=4 73 B9R0.45 CCSCCCCSCC S347833 [2,0,0,0,0,0|2,0,0]=4 74 B9R0.45 CSCCCCCCSC S347825 [2,0,0,0,0,0|2,0,0]=4 75 B9R0.45 N#CCCCCCCC=O PH008272 [2,0,0,0,0,0|1,0,1]=4 76 B11R0.4 CCCCCCCC(=O)CCC CDS001481 [1,1,0,0,0,0|0,0,2]=4 77 B11R0.40 C=CS(=O)CCCCCCCC R395390 [1,1,0,0,0,0|1,0,1]=4 78 B11R0.40 CCCCCCCCC(O)C#N PH007041 [1,1,0,0,0,0|1,0,1]=4 79 B11R0.40 CCCCCCCCC([NH3+])CO L498629 [1,1,0,0,0,0|0,0,1]=3 80 B11R0.81 CCCCCCC(C)NCCO CDS003690 [1,1,0,0,0,0|1,0,1]=4 81 B11R0.140 CCCCC[Sn](=O)CCCCC S395854 [1,1,0,0,0,0|1,0,1]=4 82 B11R0.148 C(=O)CCCCCCOC(=O)C T168823 [1,1,0,0,0,0|1,0,1]=4 83 B11R0.148 CCCCCC#CCCC(=O)C S884901 [1,1,0,0,0,0|0,0,2]=4 84 B11R0.148 CCCCCC/C=C/CC(=O)O CDS000299 [1,1,0,0,0,0|0,0,2]=4 85 B11R0.148 CCCCCCCCC=C(C)C T293466 [1,1,0,0,0,0|1,0,1]=4 86 B11R0.148 CCCCCCCCCC(=N)N PH012191 [1,1,0,0,0,0|1,0,0]=3 87 B11R0.148 CCCCCCCCCC(=O)N S549878 [1,1,0,0,0,0|0,0,0]=2 88 B11R0.148 CCCCCCCCCC(C)Br S452572 [1,1,0,0,0,0|0,0,1]=3 89 B11R0.148 CCCCCCCCCC(C)N S540293 [1,1,0,0,0,0|0,0,1]=3 90 B11R0.148 CCCCCCCCSC(=N)N S385239 [1,1,0,0,0,0|2,0,0]=4 91 B11R0.148 CCCCOCCOCC(=O)O CDS000206 [1,1,0,0,0,0|2,0,0]=4 92 B11R0.148 O=C(O)CCCCCCCCBr T333328 [1,1,0,0,0,0|1,0,0]=3 93 B11R0.148 O=C(O)CCCCCCCCO CDS018651 [1,1,0,0,0,0|1,0,0]=3 94 B13R0.2 CCCCCCCCCC(=O)CCC CDS000692 [0,2,0,0,0,0|1,0,1]=4 95 B13R0.335 CCCCCCCOC(=O)CC(=O)C S556904 [0,2,0,0,0,0|1,0,1]=4 96 B13R0.54 C=CCCCCCCCCOC(=O)C PH011353 [0,2,0,0,0,0|0,0,2]=4 97 B13R0.54 CCCCCCCCCCOC(=O)C S359947 [0,2,0,0,0,0|0,0,0]=2 98 B13R0.54 CCCCCCCCCNCC(=O)O PH014167 [0,2,0,0,0,0|0,0,0]=2 99 B13R0.54 CCCCCCCCOCCC(=O)O S530719 [0,2,0,0,0,0|0,0,0]=2 100 B13R0.54 CCCCCCCCSCCC(=O)O S233579 [0,2,0,0,0,0|0,0,0]=2 101 B13R0.54 CCCCOCCOCCOC(=O)N PH007315 [0,2,0,0,0,0|2,0,0]=4 102 B13R0.54 CCCCSCCCCCCC(=O)O R397334 [0,2,0,0,0,0|0,0,0]=2 103 B13R0.54 NC(=O)CCCCCCCCC#CBr S28879 [0,2,0,0,0,0|0,0,2]=4 104 B13R0.54 O=C(O)CCCCCCCCC#CBr S199974 [0,2,0,0,0,0|0,0,2]=4 105 B13R0.147 C=CCCCCCCCCC(=O)NO PH008204 [0,2,0,0,0,0|0,0,2]=4 106 B13R0.147 CCCCCCCCCCC([NH3+])CO L498645 [0,2,0,0,0,0|0,0,2]=4 107 B13R0.147 CCCCCCCCCOC(=O)CS S593966 [0,2,0,0,0,0|1,0,0]=3 108 B13R0.165 CCCCCCC(C)CCCCCC PH007361 [0,2,0,0,0,0|1,0,1]=4 109 B13R0.165 CCCCCCC(O)CCCCCC S544213 [0,2,0,0,0,0|1,0,1]=4 110 B13R0.165 CCCCCCN(N)CCCCCC PH007222 [0,2,0,0,0,0|1,0,1]=4 111 B13R0.165 CCCCCC[Sn](=O)CCCCCC S395749 [0,2,0,0,0,0|1,0,1]=4 112 B13R0.336 CCCCCCCCCCCCC#N S450065 [0,2,0,0,0,0|1,0,1]=4 113 B13R0.336 CCCCCCCCCCNCCN PH000736 [0,2,0,0,0,0|1,0,1]=4 114 B13R0.336 CCCCCCCCCCOCC#N S240419 [0,2,0,0,0,0|1,0,1]=4 115 B13R0.336 CCCCCCSSCCCCCC S570745 [0,2,0,0,0,0|1,0,1]=4 116 B13R0.336 CCCNCCCCCCNCCC S393959 [0,2,0,0,0,0|1,0,1]=4 117 B13R0.336 OC/C=C/CCCCCCCCCBr S881554 [0,2,0,0,0,0|0,0,2]=4 118 B13R0.336 OCCCCCCCCCCCCCl PH008321 [0,2,0,0,0,0|0,0,2]=4 119 B13R0.1 CCCCCCC(=O)CCCC(=O)O S580511 [0,2,0,0,0,0|0,0,1]=3 120 B13R0.150 CCCCCCCCCC(C)C(=O)O PH003560 [0,2,0,0,0,0|0,0,0]=2 121 B13R0.150 CCCCCCCCCC(C)N(C)C PH000851 [0,2,0,0,0,0|2,0,0]=4 122 B13R0.179 CC(=O)CCCCCCCCC(=O)O S826499 [0,2,0,0,0,0|0,0,1]=3 123 B13R0.179 CC(Br)CCCCCCCCC(=O)O L203696 [0,2,0,0,0,0|0,0,0]=2 124 B13R0.179 NC(=O)CCCCCCCCC(=O)N R750662 [0,2,0,0,0,0|1,0,1]=4 125 B13R0.179 O=C([O-])CCCCCCCCC(=O)[O-] CDS000582 [0,2,0,0,0,0|1,0,1]=4 126 B13R0.280 CCCCCCCCCCP(=O)(O)O T333360 [0,2,0,0,0,0|1,0,0]=3 127 B13R0.280 CCCCCCCCCCS(=O)(=O)Cl CDS001203 [0,2,0,0,0,0|1,0,0]=3 128 B11R1.4 C(=O)OCCCC1CCCO1 T177563 [1,0,0,1,0,0|2,0,0]=4 129 B11R1.4 CCCCOCC1CCCO1 S866369 [1,0,0,1,0,0|1,0,1]=4 130 B11R1.5 C(=O)O[C@@H]1CCOCC[C@H]1C T177296 [1,0,0,1,0,0|2,0,0]=4 131 B11R1.17 CC1CCCCN1CCCO S353426 [1,0,0,1,0,0|1,0,1]=4 132 B11R1.17 CCCCC1CCCCC1O S359122 [1,0,0,1,0,0|0,0,1]=3 133 B11R1.26 OCC1CCCCCCC1O T232882 [1,0,0,1,0,0|1,0,1]=4 134 B11R1.28 CCCCCC1CCCCC1 S431664 [1,0,0,1,0,0|0,0,1]=3 135 B11R1.28 CNCCCC1CCCCC1 PH010303 [1,0,0,1,0,0|1,0,1]=4 136 B11R1.28 COCCCC1CCCCN1 CBR01367 [1,0,0,1,0,0|2,0,0]=4 137 B11R1.28 N#CCCCC1CCCCC1 S432636 [1,0,0,1,0,0|1,0,1]=4 138 B11R1.28 NCCCCN1CCCCC1 PH002408 [1,0,0,1,0,0|2,0,0]=4 139 B11R1.28 NCCOCC1CCCCC1 CDS020939 [1,0,0,1,0,0|2,0,0]=4 140 B11R1.28 NNCCCC1CCCCC1 PH019011 [1,0,0,1,0,0|2,0,0]=4 141 B11R1.28 SCCNCC1CCCCC1 PH012943 [1,0,0,1,0,0|1,1,0]=4 142 B11R1.51 [C@@H]1(CCCCC[C@H]1CO)CO T192716 [1,0,0,1,0,0|1,0,1]=4 143 B11R1.92 C1CCCCCCCCCC1 T330035 [1,0,0,1,0,0|0,0,1]=3 144 B11R1.101 O=C1C=CCCCCCCC1 T231835 [1,0,0,1,0,0|0,0,2]=4 145 B11R1.101 O=C1CCC=CCCCCC1 S939781 [1,0,0,1,0,0|0,0,2]=4 146 B11R1.101 O=C1CCCCCCCCN1 S929964 [1,0,0,1,0,0|1,0,0]=3 147 B11R1.117 C(=O)OC1CCCCOCC1 T185612 [1,0,0,1,0,0|2,0,0]=4 148 B11R1.117 NCCC1CCCCCCC1 CBR01321 [1,0,0,1,0,0|1,0,0]=3 149 B11R1.180 CCCCCC1CCCC1=O S148938 [1,0,0,1,0,0|0,0,0]=2 150 B11R1.203 CCCCC1CCCCCN1 PH015579 [1,0,0,1,0,0|1,0,0]=3 151 B11R1.203 NCCCN1CCCCCC1 PH005125 [1,0,0,1,0,0|2,0,0]=4 152 B11R1.203 OCCCN1CCCCCC1 CBR00469 [1,0,0,1,0,0|1,0,1]=4 153 B13R1.119 CCCCCCCCC1OCCO1 T172561 [0,1,0,1,0,0|0,0,2]=4 154 B13R1.279 OC1C=CCCCCCCCCC1 T203130 [0,1,0,1,0,0|1,0,0]=3 155 B13R1.463 CCOC(=O)C1CCCCCC1=O PH000254 [0,1,0,1,0,0|1,0,1]=4 156 B13R1.470 CCCC(C)CC1CCCCC1=O S511137 [0,1,0,1,0,0|0,0,0]=2 157 B13R1.603 CCC1CCCCCCCCC1=O T168572 [0,1,0,1,0,0|0,0,0]=2 158 B13R1.654 CCCCCCCC1CCCC1=O S362212 [0,1,0,1,0,0|0,0,0]=2 159 B13R1.9128 C=CCC1(CCCCCCC1=O)O T273007 [0,1,0,1,0,0|0,0,2]=4 160 B13R1.28 CCCCCCCC1CCCCC1 S412422 [0,1,0,1,0,0|1,0,1]=4 161 B13R1.28 CCCCCCOC1CCCCO1 S35220 [0,1,0,1,0,0|0,0,2]=4 162 B13R1.28 NCCCCCCN1CCCCC1 OTV000943 [0,1,0,1,0,0|1,0,1]=4 163 B13R1.1150 N#CCCNC1CCCCCCC1 PH015310 [0,1,0,1,0,0|1,0,1]=4 164 B13R1.1887 NCCCCCN1CCCCCC1 OTV000942 [0,1,0,1,0,0|1,0,1]=4 165 B13R1.2883 N1CCCCCCCCCCCC1 S457582 [0,1,0,1,0,0|1,0,1]=4 166 B13R1.725 CCCCNC(=O)C1CCCC1=O S869651 [0,1,0,1,0,0|1,0,1]=4 167 B13R1.725 CCCCOC(=O)C1CCCC1=O S342947 [0,1,0,1,0,0|1,0,1]=4 168 B13R1.8919 CC1CCCC(N1CCNC=O)C PH001545 [0,1,0,1,0,0|2,0,0]=4 169 B13R1.283 C=C1CCCCCCC1CN(C)C T213659 [0,1,0,1,0,0|2,0,0]=4 170 B13R1.380 CCCC1CCCCC1CC(=O)O L128902 [0,1,0,1,0,0|0,0,0]=2 171 B13R1.528 COC(=O)CCC1CCCCC1=O S709735 [0,1,0,1,0,0|1,0,1]=4 172 B13R2.14 O=C1CCCCC12CCCCC2 T295582 [0,0,0,2,0,0|0,0,0]=2 173 B13R2.15 O=C1CCCN1C2CCNCC2 CDS012736 [0,0,0,2,0,0|2,0,0]=4 174 B13R2.5252 [C@@H]12CCCCN([C@@H]1CCCC2)C T167894 [0,0,0,2,0,0|2,0,0]=4 175 B13R2.18 O=C1CNCCN1C2CCCC2 CBR02297 [0,0,0,2,0,0|2,0,0]=4 176 B13R2.210 [C@@H]12CCCC1=CCCC(=O)CC2 T220272 [0,0,0,2,0,0|0,0,2]=4 177 B13R2.4787 [C@H]12CCCCCCCC1C(=O)N2 T179159 [0,0,0,2,0,0|1,0,0]=3 178 B13R2.4787 [C@H]12CCCCCCC[C@H]1C(=O)N2 T179191 [0,0,0,2,0,0|1,0,0]=3 179 B13R2.369 CC1CC2CCCCC2CC1=O S450723 [0,0,0,2,0,0|0,0,0]=2 180 B13R2.342 O=C1CCCC2C1CCCC2=O S906689 [0,0,0,2,0,0|1,0,1]=4