0 B12R0.234 C=CCCCCCCCCC(=O)[O-] CDS003850 [0,0,0,0,0,0|0,0,3]=3 1 B12R0.234 CC(=O)NCCCCCCCCN S233641 [0,0,0,0,0,0|3,0,0]=3 2 B12R0.234 CCCCCCCCCCC(=N)N PH012196 [0,0,0,0,0,0|2,0,0]=2 3 B12R0.234 CCCCCCCCCNC(=S)N PH008429 [0,0,0,0,0,0|2,1,0]=3 4 B12R0.234 CCCCCCCCCOC(=O)C S364258 [0,0,0,0,0,0|2,0,0]=2 5 B12R0.234 CCCCCCCCCSC(=N)N PH011951 [0,0,0,0,0,0|3,0,0]=3 6 B12R0.234 CCCCCCCCNCC(=O)N PH010602 [0,0,0,0,0,0|2,0,0]=2 7 B12R0.234 CCCCCCCCOCC(=O)O PH010016 [0,0,0,0,0,0|1,0,0]=1 8 B12R0.234 N#CCCCCCCCCC(=O)O S367591 [0,0,0,0,0,0|1,0,1]=2 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|2,0,0]=3 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|2,0,1]=4 13 B11R0.3 CCCCCCCCNCCN PH000414 [1,0,0,0,0,0|2,0,1]=4 14 B11R0.3 CCCCCCCCNCCN S235881 [1,0,0,0,0,0|2,0,1]=4 15 B11R0.3 CCCCCCCCNCCS PH012947 [1,0,0,0,0,0|1,1,1]=4 16 B11R0.3 COCCCCCCCCOC S344400 [1,0,0,0,0,0|3,0,0]=4 17 B11R0.148 CCCCCC#CCCC(=O)C S884901 [1,0,0,0,0,0|1,0,2]=4 18 B11R0.148 CCCCCC/C=C/CC(=O)O CDS000299 [1,0,0,0,0,0|0,0,2]=3 19 B11R0.148 CCCCCCCCC=C(C)C T293466 [1,0,0,0,0,0|2,0,1]=4 20 B11R0.148 CCCCCCCCCC(=N)N PH012191 [1,0,0,0,0,0|2,0,0]=3 21 B11R0.148 CCCCCCCCCC(=O)N S549878 [1,0,0,0,0,0|1,0,0]=2 22 B11R0.148 CCCCCCCCCC(C)Br S452572 [1,0,0,0,0,0|2,0,1]=4 23 B11R0.148 CCCCCCCCCC(C)N S540293 [1,0,0,0,0,0|2,0,1]=4 24 B11R0.148 CCCCCCCCSC(=N)N S385239 [1,0,0,0,0,0|3,0,0]=4 25 B11R0.148 CCCCOCCOCC(=O)O CDS000206 [1,0,0,0,0,0|2,0,0]=3 26 B11R0.148 O=C(O)CCCCCCCCBr T333328 [1,0,0,0,0,0|1,0,0]=2 27 B11R0.148 O=C(O)CCCCCCCCO CDS018651 [1,0,0,0,0,0|1,0,0]=2 28 B13R0.1 CCCCCCC(=O)CCCC(=O)O S580511 [0,1,0,0,0,0|0,0,1]=2 29 B13R0.54 C=CCCCCCCCCOC(=O)C PH011353 [0,1,0,0,0,0|1,0,2]=4 30 B13R0.54 CCCCCCCCCCOC(=O)C S359947 [0,1,0,0,0,0|1,0,0]=2 31 B13R0.54 CCCCCCCCCNCC(=O)O PH014167 [0,1,0,0,0,0|0,0,0]=1 32 B13R0.54 CCCCCCCCOCCC(=O)O S530719 [0,1,0,0,0,0|0,0,0]=1 33 B13R0.54 CCCCCCCCSCCC(=O)O S233579 [0,1,0,0,0,0|0,0,0]=1 34 B13R0.54 CCCCOCCOCCOC(=O)N PH007315 [0,1,0,0,0,0|3,0,0]=4 35 B13R0.54 CCCCSCCCCCCC(=O)O R397334 [0,1,0,0,0,0|0,0,0]=1 36 B13R0.54 NC(=O)CCCCCCCCC#CBr S28879 [0,1,0,0,0,0|1,0,2]=4 37 B13R0.54 O=C(O)CCCCCCCCC#CBr S199974 [0,1,0,0,0,0|0,0,2]=3 38 B13R0.147 C=CCCCCCCCCC(=O)NO PH008204 [0,1,0,0,0,0|0,0,2]=3 39 B13R0.147 CCCCCCCCCCC([NH3+])CO L498645 [0,1,0,0,0,0|1,0,1]=3 40 B13R0.147 CCCCCCCCCOC(=O)CS S593966 [0,1,0,0,0,0|1,1,0]=3 41 B13R0.150 CCCCCCCCCC(C)C(=O)O PH003560 [0,1,0,0,0,0|0,0,0]=1 42 B13R0.150 CCCCCCCCCC(C)N(C)C PH000851 [0,1,0,0,0,0|3,0,0]=4 43 B13R0.179 CC(=O)CCCCCCCCC(=O)O S826499 [0,1,0,0,0,0|0,0,1]=2 44 B13R0.179 CC(Br)CCCCCCCCC(=O)O L203696 [0,1,0,0,0,0|0,0,0]=1 45 B13R0.179 NC(=O)CCCCCCCCC(=O)N R750662 [0,1,0,0,0,0|2,0,1]=4 46 B13R0.179 O=C([O-])CCCCCCCCC(=O)[O-] CDS000582 [0,1,0,0,0,0|1,0,2]=4 47 B13R0.280 CCCCCCCCCCP(=O)(O)O T333360 [0,1,0,0,0,0|1,0,0]=2 48 B13R0.280 CCCCCCCCCCS(=O)(=O)Cl CDS001203 [0,1,0,0,0,0|1,0,1]=3 49 B13R0.335 CCCCCCCOC(=O)CC(=O)C S556904 [0,1,0,0,0,0|2,0,1]=4 50 B13R1.158 O=C(O)CCCN1CCCCC1=O CBR00581 [0,0,0,1,0,0|2,0,1]=4 51 B13R1.279 OC1C=CCCCCCCCCC1 T203130 [0,0,0,1,0,0|1,0,2]=4 52 B13R1.280 O=C(O)CCN1CCCCCC1=O CBR00470 [0,0,0,1,0,0|2,0,1]=4 53 B13R1.380 CCCC1CCCCC1CC(=O)O L128902 [0,0,0,1,0,0|0,0,0]=1 54 B10R0.71 C#CCCCCCCCCC CDS001229 [2,0,0,0,0,0|0,0,2]=4 55 B10R0.71 CCCCCCCCCCF S570354 [2,0,0,0,0,0|1,0,0]=3 56 B10R0.71 CCCCCCCCSCC S570656 [2,0,0,0,0,0|1,0,1]=4 57 B10R0.71 CCCCCCCSCCO S362220 [2,0,0,0,0,0|1,0,0]=3 58 B10R0.71 CCCCCCNCCCC OTV000454 [2,0,0,0,0,0|1,0,1]=4 59 B10R0.71 CCCCCCOCCCN S392022 [2,0,0,0,0,0|2,0,0]=4 60 B10R0.71 CCCCCNCCCCC S503770 [2,0,0,0,0,0|1,0,1]=4 61 B10R0.71 COCCCCCCCCN PH012543 [2,0,0,0,0,0|2,0,0]=4 62 B10R0.71 ICCCCCCCCCI S764507 [2,0,0,0,0,0|2,0,0]=4 63 B10R0.71 [NH2+](CCCCl)CCCCCC R738158 [2,0,0,0,0,0|2,0,0]=4 64 B10R0.4 CCCCC/C=C/CC(=O)O CDS000243 [2,0,0,0,0,0|0,0,2]=4 65 B10R0.4 CCCCCCC#CC(=O)O S354023 [2,0,0,0,0,0|0,0,2]=4 66 B10R0.4 CCCCCCCCC(=N)N PH012190 [2,0,0,0,0,0|2,0,0]=4 67 B10R0.4 CCCCCCCCC(=O)N S595268 [2,0,0,0,0,0|1,0,0]=3 68 B10R0.4 CCCCCCCC[N+](=O)[O-] S917680 [2,0,0,0,0,0|1,0,1]=4 69 B10R0.4 CCCCCCCNC(=O)C R704377 [2,0,0,0,0,0|2,0,0]=4 70 B10R0.4 CCCCCCCNC(=O)N S516643 [2,0,0,0,0,0|2,0,0]=4 71 B12R0.5 CCCCCCCCCCCCN S825913 [1,1,0,0,0,0|1,0,1]=4 72 B12R0.5 CCCCCCCCCCCCN S825956 [1,1,0,0,0,0|1,0,1]=4 73 B12R0.5 CCCCCCCCCCCCN S826987 [1,1,0,0,0,0|1,0,1]=4 74 B12R0.5 CCCCCCCCCCSC#N S345245 [1,1,0,0,0,0|1,0,1]=4 75 B12R0.5 CCCCCCCCCCSCC S546925 [1,1,0,0,0,0|1,0,1]=4 76 B12R0.5 CCCCCCCCNCCCN PH000443 [1,1,0,0,0,0|1,0,1]=4 77 B12R0.5 CCCCCCCCSCCC#N S236233 [1,1,0,0,0,0|1,0,1]=4 78 B12R0.5 CCCCCCNCCCCCC S563226 [1,1,0,0,0,0|1,0,1]=4 79 B12R0.5 ICCCCCCCCCCCI S764493 [1,1,0,0,0,0|1,0,1]=4 80 B12R0.5 NCCCCCCCCCCCN CDS000080 [1,1,0,0,0,0|1,0,1]=4 81 B12R0.206 CCCCCCCC(C)NCCO S540285 [1,1,0,0,0,0|1,0,1]=4 82 B12R0.248 CCCCCCCCCC([NH3+])CO L498637 [1,1,0,0,0,0|0,0,1]=3 83 B12R0.248 OCCCCCCCCC(O)CO CDS000271 [1,1,0,0,0,0|1,0,1]=4 84 B12R0.268 CC(O)CCCCCCCC(=O)O S888087 [1,1,0,0,0,0|0,0,0]=2 85 B14R0.231 C=CCCCC(=O)CCCCCC(=O)O S869910 [0,2,0,0,0,0|0,0,2]=4 86 B14R0.305 COC(=O)CCCCCCCCC(=O)O S669768 [0,2,0,0,0,0|0,0,1]=3 87 B14R0.305 O=C(O)CCCCCCCCC(O)CO S489425 [0,2,0,0,0,0|0,0,0]=2 88 B14R0.337 CCCCCCCCCCCC(=O)CC S543985 [0,2,0,0,0,0|1,0,0]=3 89 B14R0.337 CCCCCCCCCCCC([NH3+])CO L498653 [0,2,0,0,0,0|1,0,1]=4 90 B14R0.337 CCCCCCCCCCOC(=O)CCl S381594 [0,2,0,0,0,0|1,0,0]=3 91 B14R0.340 CCCCCCCCCCC(N)C(=O)O PH003648 [0,2,0,0,0,0|0,0,0]=2 92 B14R0.340 CCCCCCCCCCC(O)C(=O)O S742805 [0,2,0,0,0,0|0,0,0]=2 93 B14R0.340 CCCCCCOCCOC(=O)C(C)O PH007088 [0,2,0,0,0,0|2,0,0]=4 94 B14R0.344 CCCCCCCCC(C)CCC(=O)O S874531 [0,2,0,0,0,0|0,0,0]=2 95 B14R0.344 CCCCCCCCS(=O)CCC(=O)O R395420 [0,2,0,0,0,0|0,0,0]=2 96 B14R0.391 CCCCCCCCNC(=O)CC(=O)C S561266 [0,2,0,0,0,0|1,0,1]=4 97 B14R0.391 CCCCCCCCOC(=O)CC(=O)C CDS000569 [0,2,0,0,0,0|1,0,1]=4 98 B14R0.394 CC(=O)NCCCCCCCCCCN S236241 [0,2,0,0,0,0|1,0,0]=3 99 B14R0.394 CCCCCCCCCCCCC(=N)N PH011812 [0,2,0,0,0,0|2,0,0]=4 100 B14R0.394 CCCCCCCCCCCCC(=O)N S563005 [0,2,0,0,0,0|1,0,0]=3 101 B14R0.394 CCCCCCCCCCCSC(=N)N PH011950 [0,2,0,0,0,0|2,0,0]=4 102 B14R0.394 N#CCCCCCCCCCCC(=O)O R277878 [0,2,0,0,0,0|0,0,0]=2 103 B14R0.2298 CCCCCCCCCC(C)(C)C(=O)O PH011129 [0,2,0,0,0,0|0,0,0]=2 104 B14R0.489 C=CC(CCCCCCCC)OC(=O)C S308080 [0,2,0,0,0,0|2,0,0]=4 105 B14R0.489 CCCCCCCCC(CCl)NC(=O)C S28275 [0,2,0,0,0,0|2,0,0]=4 106 B12R1.8 C(=O)OCCCC1CCCCO1 T177490 [1,0,0,1,0,0|2,0,0]=4 107 B12R1.8 CCCCCCC1CCCCC1 S415766 [1,0,0,1,0,0|1,0,1]=4 108 B12R1.37 C(=O)OCCCCC1CCCO1 T177369 [1,0,0,1,0,0|2,0,0]=4 109 B12R1.150 O=C1CCCCCCCCC1=O T209074 [1,0,0,1,0,0|1,0,1]=4 110 B12R1.150 O=C1CCCCCCCCC1O S116742 [1,0,0,1,0,0|1,0,0]=3 111 B12R1.410 CCC1CCCCCCCCC1 T168122 [1,0,0,1,0,0|1,0,1]=4 112 B12R1.550 C1CCCCCCCCCCC1 S436402 [1,0,0,1,0,0|1,0,1]=4 113 B12R1.125 CN1CCCCC1CCC(=O)O CBR01004 [1,0,0,1,0,0|1,0,0]=3 114 B12R1.125 O=C(O)CCC1CCCCC1=O PH010413 [1,0,0,1,0,0|1,0,1]=4 115 B12R1.212 N[C@H]1CCCCCC[C@H]1C(=O)O BBO000396 [1,0,0,1,0,0|1,0,0]=3 116 B12R1.252 NC(=O)CCCC1CCCCC1 L159417 [1,0,0,1,0,0|1,0,0]=3 117 B12R1.252 O=C(O)CCCC1CCCCC1 S462837 [1,0,0,1,0,0|0,0,0]=2 118 B12R1.252 O=C(O)CCCN1CCCCC1 PH017094 [1,0,0,1,0,0|1,0,0]=3 119 B12R1.252 O=C(O)CCCN1CCOCC1 CDS019660 [1,0,0,1,0,0|2,0,0]=4 120 B12R1.252 O=C(O)CCNC1CCCCC1 S373834 [1,0,0,1,0,0|1,0,0]=3 121 B12R1.252 O=C(O)COCC1CCCCO1 CBR01455 [1,0,0,1,0,0|2,0,0]=4 122 B12R1.252 O=C([O-])CCCC1CCCCC1 S462209 [1,0,0,1,0,0|0,0,1]=3 123 B12R1.1343 O=C(O)CCN1CCCCCC1 T318035 [1,0,0,1,0,0|1,0,0]=3 124 B12R1.1392 CC(=O)OC1CCCCCCC1 S345067 [1,0,0,1,0,0|2,0,0]=4 125 B12R1.1392 NC(=O)NC1CCCCCCC1 S345083 [1,0,0,1,0,0|2,0,0]=4 126 B12R1.1392 O=C(O)CN1CCCCCCC1 T318949 [1,0,0,1,0,0|1,0,0]=3 127 B14R1.220 CCCCCCC1NC(CS1)C(=O)O CDS016533 [0,1,0,1,0,0|1,0,0]=3 128 B14R1.96 COC1CCCCC1CCCC(=O)O PH007942 [0,1,0,1,0,0|0,0,0]=2 129 B14R1.422 NC(=O)CCCCCC1CCCCC1 L159425 [0,1,0,1,0,0|1,0,0]=3 130 B14R1.422 O=C(O)CCCCCC1CCCCC1 PH003785 [0,1,0,1,0,0|0,0,0]=2 131 B14R1.6414 O=C(O)C1=CCCCCCCCCC1 S434426 [0,1,0,1,0,0|0,0,1]=3 132 B14R1.6414 O=C(O)C1CCCCCCCCCC1 S435244 [0,1,0,1,0,0|0,0,0]=2 133 B14R1.623 CCOC(=O)C1CCCCC1C(=O)O S509183 [0,1,0,1,0,0|1,0,1]=4 134 B14R1.247 O=C1CCCCCCCCCCC1=O T209082 [0,1,0,1,0,0|0,0,1]=3 135 B14R1.247 O=C1CCCCCCCCCCC1Br S371076 [0,1,0,1,0,0|1,0,0]=3 136 B14R1.247 O=C1CCCCCCCCCCC1O S565679 [0,1,0,1,0,0|0,0,0]=2 137 B14R1.247 OC1CCCCCCCCCCC1Cl S307475 [0,1,0,1,0,0|1,0,1]=4 138 B14R1.247 OC1CCCCCCCCCCC1O S427101 [0,1,0,1,0,0|0,0,2]=4 139 B14R1.845 C#CC1=CCCCCCCCCCC1 L169749 [0,1,0,1,0,0|2,0,0]=4 140 B14R1.845 N#CC1=CCCCCCCCCCC1 T197475 [0,1,0,1,0,0|2,0,0]=4 141 B14R1.845 OCC1CCCCCCCCCCC1 R278785 [0,1,0,1,0,0|1,0,1]=4 142 B14R1.845 ON=C1CCCCCCCCCCC1 S931969 [0,1,0,1,0,0|1,0,0]=3 143 B14R1.899 CCCCCN1CCCC(C1)C(=O)N S420514 [0,1,0,1,0,0|2,0,0]=4 144 B14R2.13811 C(=O)C12CCCC[C@@H]1CCC(=O)O2 T241377 [0,0,0,2,0,0|1,0,1]=4 145 B14R2.13811 C(=O)C12CCCC[C@H]1CCC(=O)O2 T241636 [0,0,0,2,0,0|1,0,1]=4 146 B14R2.4911 OC12CCCCCCCCC1CC2 PH009459 [0,0,0,2,0,0|1,0,1]=4 147 B14R2.31359 [C@H]12CCCCN1CCC[C@H]2C(=O)O CBR01540 [0,0,0,2,0,0|1,0,0]=3