0 B12R0.234 CC(=O)NCCCCCCCCN S233641 [0,0,0,0,0,0|3,0,1]=4 1 B12R0.234 CCCCCCCCCCC(=N)N PH012196 [0,0,0,0,0,0|2,0,1]=3 2 B12R0.234 CCCCCCCCCNC(=S)N PH008429 [0,0,0,0,0,0|3,0,1]=4 3 B12R0.234 CCCCCCCCCOC(=O)C S364258 [0,0,0,0,0,0|2,0,1]=3 4 B12R0.234 CCCCCCCCCSC(=N)N PH011951 [0,0,0,0,0,0|3,0,1]=4 5 B12R0.234 CCCCCCCCNCC(=O)N PH010602 [0,0,0,0,0,0|3,0,1]=4 6 B12R0.234 CCCCCCCCOCC(=O)O PH010016 [0,0,0,0,0,0|3,0,1]=4 7 B11R0.3 CC/C=C/CCCCCCCC PH003558 [1,0,0,0,0,0|0,0,2]=3 8 B11R0.3 CCCCCCCCC#CCBr PH009442 [1,0,0,0,0,0|1,0,2]=4 9 B11R0.3 CCCCCCCCCCC#N R750212 [1,0,0,0,0,0|1,0,1]=3 10 B11R0.3 CCCCCCCCCCSC S540161 [1,0,0,0,0,0|1,0,0]=2 11 B11R0.3 CCCCCCCCCC[Hg]Cl S572586 [1,0,0,0,0,0|2,0,0]=3 12 B11R0.3 CCCCCCCCCSCC S547158 [1,0,0,0,0,0|1,0,0]=2 13 B11R0.3 CCCCCCCCNCCN PH000414 [1,0,0,0,0,0|2,0,0]=3 14 B11R0.3 CCCCCCCCNCCN S235881 [1,0,0,0,0,0|2,0,0]=3 15 B11R0.3 CCCCCCCCNCCS PH012947 [1,0,0,0,0,0|2,0,0]=3 16 B11R0.3 CCCCCSSCCCCC CDS000577 [1,0,0,0,0,0|2,0,0]=3 17 B11R0.3 CCCSCCCCSCCC S347868 [1,0,0,0,0,0|2,0,0]=3 18 B11R0.3 COCCCCCCCCOC S344400 [1,0,0,0,0,0|2,0,0]=3 19 B11R0.148 CCCCCCCCC=C(C)C T293466 [1,0,0,0,0,0|0,0,2]=3 20 B11R0.148 CCCCCCCCCC(=N)N PH012191 [1,0,0,0,0,0|2,0,1]=4 21 B11R0.148 CCCCCCCCCC(=O)N S549878 [1,0,0,0,0,0|2,0,1]=4 22 B11R0.148 CCCCCCCCCC(C)Br S452572 [1,0,0,0,0,0|1,0,0]=2 23 B11R0.148 CCCCCCCCCC(C)N S540293 [1,0,0,0,0,0|1,0,0]=2 24 B13R0.1 CC(C)CCCC(C)CCOCC#N S240397 [0,1,0,0,0,0|2,0,1]=4 25 B13R0.54 CCCCCCCCCCOC(=O)C S359947 [0,1,0,0,0,0|1,0,1]=3 26 B13R0.54 CCCCCCCCCNCC(=O)O PH014167 [0,1,0,0,0,0|2,0,1]=4 27 B13R0.54 CCCCCCCCOCCC(=O)O S530719 [0,1,0,0,0,0|2,0,1]=4 28 B13R0.54 CCCCCCCCSCCC(=O)O S233579 [0,1,0,0,0,0|2,0,1]=4 29 B13R0.54 CCCCSCCCCCCC(=O)O R397334 [0,1,0,0,0,0|2,0,1]=4 30 B13R0.147 CCCCCCCCCCC([NH3+])CO L498645 [0,1,0,0,0,0|1,0,0]=2 31 B13R0.147 CCCCCCCCCOC(=O)CS S593966 [0,1,0,0,0,0|2,0,1]=4 32 B13R0.150 CCCCCCCCCC(=O)N(C)C CDS001534 [0,1,0,0,0,0|1,0,1]=3 33 B13R0.150 CCCCCCCCCC(C)C(=O)O PH003560 [0,1,0,0,0,0|2,0,1]=4 34 B13R0.150 CCCCCCCCCC(C)N(C)C PH000851 [0,1,0,0,0,0|1,0,0]=2 35 B13R0.179 CC(Br)CCCCCCCCC(=O)O L203696 [0,1,0,0,0,0|2,0,1]=4 36 B13R0.188 CC(C)CCOCC(O)CNCCN PH006942 [0,1,0,0,0,0|3,0,0]=4 37 B13R0.280 CCCCCCCCCCP(=O)(O)O T333360 [0,1,0,0,0,0|3,0,0]=4 38 B13R0.280 CCCCCCCCCCS(=O)(=O)Cl CDS001203 [0,1,0,0,0,0|3,0,0]=4 39 B13R0.335 CCCCCC/C=C\C(O)CC(C)C S326712 [0,1,0,0,0,0|0,0,2]=3 40 B13R0.335 CCCCCCCOC(=O)CC(C)C S630381 [0,1,0,0,0,0|1,0,1]=3 41 B13R1.279 OC1C=CCCCCCCCCC1 T203130 [0,0,0,1,0,0|1,0,2]=4 42 B13R1.283 C=C1CCCCCCC1CN(C)C T213659 [0,0,0,1,0,0|1,0,2]=4 43 B13R1.337 CC(C)CNCCN1CCOCC1 PH014356 [0,0,0,1,0,0|3,0,0]=4 44 B13R1.380 CC(C)CN1CCCCC1CCN CBR01169 [0,0,0,1,0,0|2,0,0]=3 45 B13R1.380 CCCC1CCCCC1CC(=O)O L128902 [0,0,0,1,0,0|2,0,1]=4 46 B10R0.71 C#CCCCCCCCCC CDS001229 [2,0,0,0,0,0|0,0,2]=4 47 B10R0.71 CCCCCCCCCCF S570354 [2,0,0,0,0,0|1,0,0]=3 48 B10R0.71 CCCCCCCCSCC S570656 [2,0,0,0,0,0|1,0,0]=3 49 B10R0.71 CCCCCCCSCCO S362220 [2,0,0,0,0,0|2,0,0]=4 50 B10R0.71 CCCCCCNCCCC OTV000454 [2,0,0,0,0,0|1,0,0]=3 51 B10R0.71 CCCCCCOCCCN S392022 [2,0,0,0,0,0|2,0,0]=4 52 B10R0.71 CCCCCNCCCCC S503770 [2,0,0,0,0,0|1,0,0]=3 53 B10R0.71 COCCCCCCCCN PH012543 [2,0,0,0,0,0|2,0,0]=4 54 B10R0.71 ICCCCCCCCCI S764507 [2,0,0,0,0,0|2,0,0]=4 55 B10R0.71 [NH2+](CCCCl)CCCCCC R738158 [2,0,0,0,0,0|2,0,0]=4 56 B10R0.4 CC(C)CCCCCCCO PH008704 [2,0,0,0,0,0|1,0,0]=3 57 B10R0.4 CCCCCCCCC(C)N T151068 [2,0,0,0,0,0|1,0,0]=3 58 B12R0.5 CCCCCCCCCCCCN S825913 [1,1,0,0,0,0|0,0,0]=2 59 B12R0.5 CCCCCCCCCCCCN S825956 [1,1,0,0,0,0|0,0,0]=2 60 B12R0.5 CCCCCCCCCCCCN S826987 [1,1,0,0,0,0|0,0,0]=2 61 B12R0.5 CCCCCCCCCCSC#N S345245 [1,1,0,0,0,0|1,0,1]=4 62 B12R0.5 CCCCCCCCCCSCC S546925 [1,1,0,0,0,0|0,0,0]=2 63 B12R0.5 CCCCCCCCNCCCN PH000443 [1,1,0,0,0,0|1,0,0]=3 64 B12R0.5 CCCCCCCCSCCC#N S236233 [1,1,0,0,0,0|1,0,1]=4 65 B12R0.5 CCCCCCNCCCCCC S563226 [1,1,0,0,0,0|0,0,0]=2 66 B12R0.5 ICCCCCCCCCCCI S764493 [1,1,0,0,0,0|1,0,0]=3 67 B12R0.5 NCCCCCCCCCCCN CDS000080 [1,1,0,0,0,0|1,0,0]=3 68 B12R0.206 CCCCCCCC(C)NCCO S540285 [1,1,0,0,0,0|2,0,0]=4 69 B12R0.248 CCCCCCCCCC(=O)CC CDS000235 [1,1,0,0,0,0|0,0,1]=3 70 B12R0.248 CCCCCCCCCC([NH3+])CO L498637 [1,1,0,0,0,0|1,0,0]=3 71 B12R0.248 OCCCCCCCCC(O)CO CDS000271 [1,1,0,0,0,0|2,0,0]=4 72 B12R0.4 CCCCCCCC(=O)CC(C)C S350397 [1,1,0,0,0,0|0,0,1]=3 73 B12R0.4 CCCCCCCC(=O)CC(C)C S879290 [1,1,0,0,0,0|0,0,1]=3 74 B12R0.4 CCCCCCCC(=O)OC(C)C CDS000544 [1,1,0,0,0,0|1,0,1]=4 75 B12R0.251 CCCCCC/C=C/C(O)C(C)C S326739 [1,1,0,0,0,0|0,0,2]=4 76 B12R0.251 CCCCCCCCC(=O)C(C)C S866784 [1,1,0,0,0,0|0,0,1]=3 77 B14R0.304 CCC(C)CCCC(C)CCCC(C)C S603228 [0,2,0,0,0,0|0,0,0]=2 78 B14R0.337 CCCCCCCCCCCC(=O)CC S543985 [0,2,0,0,0,0|1,0,1]=4 79 B14R0.337 CCCCCCCCCCCC([NH3+])CO L498653 [0,2,0,0,0,0|1,0,0]=3 80 B14R0.337 CCCCCCCCCCOC(=O)CCl S381594 [0,2,0,0,0,0|1,0,1]=4 81 B14R0.340 CCCCCCCCCCC(N)C(=O)O PH003648 [0,2,0,0,0,0|1,0,1]=4 82 B14R0.340 CCCCCCCCCCC(O)C(=O)O S742805 [0,2,0,0,0,0|1,0,1]=4 83 B14R0.394 CC(=O)NCCCCCCCCCCN S236241 [0,2,0,0,0,0|1,0,1]=4 84 B14R0.94 CCCCCCNCC(O)C[N+](C)(C)C S983268 [0,2,0,0,0,0|2,0,0]=4 85 B14R0.94 CCCCCCSCC(O)C[N+](C)(C)C S985430 [0,2,0,0,0,0|2,0,0]=4 86 B12R1.8 CCCCCCC1CCCCC1 S415766 [1,0,0,1,0,0|0,0,0]=2 87 B12R1.8 CCCCCCC1CCNCC1 PH013358 [1,0,0,1,0,0|1,0,0]=3 88 B12R1.8 CCCCSCN1CCCCC1 S506508 [1,0,0,1,0,0|2,0,0]=4 89 B12R1.8 NCCCCCN1CCCCC1 OTV000941 [1,0,0,1,0,0|2,0,0]=4 90 B12R1.121 CCC1CCCCN1CCCN PH015340 [1,0,0,1,0,0|2,0,0]=4 91 B12R1.169 CCCC1CCCCC1OCC T183857 [1,0,0,1,0,0|1,0,0]=3 92 B12R1.329 SCCNC1CCCCCCC1 PH012912 [1,0,0,1,0,0|2,0,0]=4 93 B12R1.410 CCC1CCCCCCCCC1 T168122 [1,0,0,1,0,0|0,0,0]=2 94 B12R1.550 C1CCCCCCCCCCC1 S436402 [1,0,0,1,0,0|0,0,0]=2 95 B12R1.1414 CNCCCN1CCCCCC1 PH014363 [1,0,0,1,0,0|2,0,0]=4 96 B12R1.1414 NCCCCN1CCCCCC1 CBR02326 [1,0,0,1,0,0|2,0,0]=4 97 B12R1.252 CN(C)CCNC1CCCCC1 PH014757 [1,0,0,1,0,0|2,0,0]=4 98 B12R1.255 CC(O)CCCCC1CCCO1 R397423 [1,0,0,1,0,0|2,0,0]=4 99 B12R1.283 CC(C)N1CCCCC1CCN CBR01312 [1,0,0,1,0,0|2,0,0]=4 100 B12R1.405 CCN1CCCNCC1C(C)C PH015757 [1,0,0,1,0,0|2,0,0]=4 101 B12R1.405 CCN1CCCNCC1C(C)C PH019478 [1,0,0,1,0,0|2,0,0]=4 102 B14R1.247 O=C1CCCCCCCCCCC1Br S371076 [0,1,0,1,0,0|1,0,1]=4 103 B14R1.247 O=C1CCCCCCCCCCC1O S565679 [0,1,0,1,0,0|1,0,1]=4 104 B14R1.247 OC1CCCCCCCCCCC1Cl S307475 [0,1,0,1,0,0|1,0,0]=3 105 B14R1.247 OC1CCCCCCCCCCC1O S427101 [0,1,0,1,0,0|1,0,0]=3 106 B14R1.845 CNC1CCCCCCCCCCC1 S428485 [0,1,0,1,0,0|0,0,0]=2 107 B14R1.845 OCC1CCCCCCCCCCC1 R278785 [0,1,0,1,0,0|0,0,0]=2 108 B14R1.845 ON=C1CCCCCCCCCCC1 S931969 [0,1,0,1,0,0|1,0,1]=4 109 B14R2.4911 OC12CCCCCCCCC1CC2 PH009459 [0,0,0,2,0,0|1,0,0]=3 110 B9R0.45 CCCCCCCCNC CDS003222 [3,0,0,0,0,0|1,0,0]=4 111 B9R0.45 CCCCCNCCCC OTV000733 [3,0,0,0,0,0|1,0,0]=4 112 B9R0.2 CCCCCCCC(C)Br S438758 [3,0,0,0,0,0|1,0,0]=4 113 B11R0.4 CCCCCCCC(=O)CCC CDS001481 [2,1,0,0,0,0|0,0,1]=4 114 B11R0.40 CCCCCCCCC([NH3+])CO L498629 [2,1,0,0,0,0|1,0,0]=4 115 B11R0.140 CCCCC[Sn](=O)CCCCC S395854 [2,1,0,0,0,0|1,0,0]=4 116 B11R0.2 CCCCCCC(=O)CC(C)C S350567 [2,1,0,0,0,0|0,0,1]=4 117 B11R0.42 CCCCCCCC(=O)C(C)C S561193 [2,1,0,0,0,0|0,0,1]=4 118 B13R0.2 CCCCCCCCCC(=O)CCC CDS000692 [1,2,0,0,0,0|0,0,0]=3 119 B13R0.165 CCCCCCC(C)CCCCCC PH007361 [1,2,0,0,0,0|0,0,0]=3 120 B13R0.165 CCCCCCC(O)CCCCCC S544213 [1,2,0,0,0,0|0,0,0]=3 121 B13R0.165 CCCCCCN(N)CCCCCC PH007222 [1,2,0,0,0,0|0,0,0]=3 122 B13R0.165 CCCCCC[Sn](=O)CCCCCC S395749 [1,2,0,0,0,0|0,0,0]=3 123 B13R0.165 CCOCCCC(Br)CCCOCC S809624 [1,2,0,0,0,0|1,0,0]=4 124 B13R0.336 CCCCCCCCCCCCC#N S450065 [1,2,0,0,0,0|0,0,0]=3 125 B13R0.336 CCCCCCCCCCNCCN PH000736 [1,2,0,0,0,0|0,0,0]=3 126 B13R0.336 CCCCCCCCCCOCC#N S240419 [1,2,0,0,0,0|0,0,1]=4 127 B13R0.336 CCCCCCSSCCCCCC S570745 [1,2,0,0,0,0|0,0,0]=3 128 B13R0.336 CCCNCCCCCCNCCC S393959 [1,2,0,0,0,0|0,0,0]=3 129 B13R0.336 OCCCCCCCCCCCCCl PH008321 [1,2,0,0,0,0|0,0,0]=3 130 B13R0.338 CCCCCCCC(=O)OCCCC CDS000585 [1,2,0,0,0,0|0,0,1]=4 131 B13R0.1398 CC(=O)CCCC(C)CCCC(C)C L299308 [1,2,0,0,0,0|0,0,1]=4 132 B15R0.254 CCCCCCCCCCCC(C)(O)CC S578177 [0,3,0,0,0,0|0,0,0]=3 133 B15R0.84 CCCCCCCCCCCC(=O)N(C)C S346985 [0,3,0,0,0,0|1,0,0]=4 134 B15R0.84 CCCCCCCCCCSC(=S)N(C)C R738042 [0,3,0,0,0,0|1,0,0]=4 135 B15R0.253 CCCCCCCCCCCC(CC)CC PH001128 [0,3,0,0,0,0|0,0,0]=3 136 B15R0.324 CCCCCCCCCCC(Br)C(=O)OC S985864 [0,3,0,0,0,0|1,0,0]=4 137 B15R0.1997 CCCCCCCCCCC(CC)C(=O)Cl PH007938 [0,3,0,0,0,0|0,0,1]=4 138 B15R0.88 CCCCCCCCCC(=O)OCC(C)C CDS000575 [0,3,0,0,0,0|0,0,0]=3 139 B15R0.164 CCCCCCCCCCCNCC(C)O L305669 [0,3,0,0,0,0|1,0,0]=4 140 B11R1.17 CCCCC1CCCCC1O S359122 [2,0,0,1,0,0|1,0,0]=4 141 B11R1.28 CCCCCC1CCCCC1 S431664 [2,0,0,1,0,0|0,0,0]=3 142 B11R1.28 CNCCCC1CCCCC1 PH010303 [2,0,0,1,0,0|1,0,0]=4 143 B11R1.92 C1CCCCCCCCCC1 T330035 [2,0,0,1,0,0|0,0,0]=3 144 B11R1.117 NCCC1CCCCCCC1 CBR01321 [2,0,0,1,0,0|1,0,0]=4 145 B11R1.203 CCCCC1CCCCCN1 PH015579 [2,0,0,1,0,0|1,0,0]=4 146 B11R1.86 CC(C)C[C@H]1CCCC[C@H]1N PH018572 [2,0,0,1,0,0|1,0,0]=4 147 B11R1.543 CC1(CCCCCCCC1)O T211540 [2,0,0,1,0,0|1,0,0]=4 148 B13R1.119 CCCCCCCCC1OCCO1 T172561 [1,1,0,1,0,0|1,0,0]=4 149 B13R1.603 CCC1CCCCCCCCC1=O T168572 [1,1,0,1,0,0|0,0,1]=4 150 B13R1.654 CCCCCCCC1CCCC1=O S362212 [1,1,0,1,0,0|0,0,1]=4 151 B13R1.28 CCCCCCCC1CCCCC1 S412422 [1,1,0,1,0,0|0,0,0]=3 152 B13R1.28 CCCCCCOC1CCCCO1 S35220 [1,1,0,1,0,0|1,0,0]=4 153 B13R1.28 NCCCCCCN1CCCCC1 OTV000943 [1,1,0,1,0,0|1,0,0]=4 154 B13R1.1887 CCNCCCN1CCCCCC1 CDS021107 [1,1,0,1,0,0|1,0,0]=4 155 B13R1.1887 NCCCCCN1CCCCCC1 OTV000942 [1,1,0,1,0,0|1,0,0]=4 156 B13R1.2883 N1CCCCCCCCCCCC1 S457582 [1,1,0,1,0,0|0,0,0]=3 157 B13R1.9 CCCCCCN1CCC(CC1)C S647764 [1,1,0,1,0,0|1,0,0]=4 158 B13R1.1885 CCCCCCC1OC1C(O)CC S326755 [1,1,0,1,0,0|1,0,0]=4 159 B13R1.284 CC(C)(C)C1CCCCCCC1O R260231 [1,1,0,1,0,0|1,0,0]=4 160 B13R2.3 C1CCC(CC1)N2CCCCC2 S407267 [1,0,0,2,0,0|1,0,0]=4 161 B13R2.5252 [C@@H]12CCCCN([C@@H]1CCCC2)C T167894 [1,0,0,2,0,0|1,0,0]=4 162 B15R1.15405 C=CC1(CCCCCCCCCCC1)O R228672 [0,2,0,1,0,0|0,0,1]=4 163 B15R1.15405 CCC1(CCCCCCCCCCC1)O S578126 [0,2,0,1,0,0|0,0,0]=3 164 B15R1.9036 CC(=O)C1CCCCCCCCCCC1 R395722 [0,2,0,1,0,0|0,0,0]=3 165 B15R1.528 CCCCCCCCCCC1=NCCS1 PH000888 [0,2,0,1,0,0|0,0,1]=4 166 B15R2.13221 [C@H]12CCCCCCC[C@H](C1)CC(=C)C2 T245003 [0,1,0,2,0,0|0,0,1]=4 167 B15R2.13221 [C@H]12CCCCCCC[C@H](C1)CC(=O)C2 T288896 [0,1,0,2,0,0|0,0,1]=4 168 B15R3.165726 OC1CCC23CCCCC2(C1)CC3 T182176 [0,0,0,3,0,0|1,0,0]=4