0 B14R0.394 CC(=O)NCCCCCCCCCCN S236241 [0,0,0,0,0,0|3,0,0]=3 1 B14R0.394 CCCCCCCCCCCCC(=N)N PH011812 [0,0,0,0,0,0|2,0,0]=2 2 B14R0.394 CCCCCCCCCCCCC(=O)N S563005 [0,0,0,0,0,0|1,0,0]=1 3 B14R0.394 CCCCCCCCCCCSC(=N)N PH011950 [0,0,0,0,0,0|3,0,0]=3 4 B14R0.394 N#CCCCCCCCCCCC(=O)O R277878 [0,0,0,0,0,0|1,0,1]=2 5 B13R0.54 CCCCCCCCCCOC(=O)C S359947 [1,0,0,0,0,0|2,0,0]=3 6 B13R0.54 CCCCCCCCCNCC(=O)O PH014167 [1,0,0,0,0,0|1,0,0]=2 7 B13R0.54 CCCCCCCCOCCC(=O)O S530719 [1,0,0,0,0,0|1,0,0]=2 8 B13R0.54 CCCCCCCCSCCC(=O)O S233579 [1,0,0,0,0,0|1,0,0]=2 9 B13R0.54 CCCCSCCCCCCC(=O)O R397334 [1,0,0,0,0,0|1,0,0]=2 10 B13R0.54 O=C(O)CCCCCCCCC#CBr S199974 [1,0,0,0,0,0|1,0,2]=4 11 B13R0.336 CCCCCCCCCCCCC#N S450065 [1,0,0,0,0,0|1,0,1]=3 12 B13R0.336 CCCCCCCCCCNCCN PH000736 [1,0,0,0,0,0|2,0,1]=4 13 B13R0.336 CCCCCCCCCCOCC#N S240419 [1,0,0,0,0,0|2,0,1]=4 14 B13R0.336 OCCCCCCCCCCCCCl PH008321 [1,0,0,0,0,0|1,0,1]=3 15 B15R0.81 CCCCCCCCCCCNC(=O)CCl S382140 [0,1,0,0,0,0|2,0,0]=3 16 B15R0.111 CCOC(=O)CCCCCCCCC(=O)O S516155 [0,1,0,0,0,0|1,0,1]=3 17 B15R0.164 CCCC/C=C\CCCCCCOC(=O)C R751197 [0,1,0,0,0,0|1,0,2]=4 18 B15R0.164 CCCCCCCCCCC/C=C/C(=O)C PH008562 [0,1,0,0,0,0|1,0,1]=3 19 B15R0.164 CCCCCCCCCCCCOC(=O)N PH007036 [0,1,0,0,0,0|1,0,0]=2 20 B15R0.164 CCCCCCCCCCCNCC(C)O L305669 [0,1,0,0,0,0|1,0,1]=3 21 B15R0.164 CCCCCCCCCCSCCC(=O)O R397288 [0,1,0,0,0,0|0,0,0]=1 22 B15R0.193 NCCCCCC(=O)CCCCCC(=O)O S869929 [0,1,0,0,0,0|1,0,1]=3 23 B15R0.193 NCCCCCC(=O)CCCCCC(=O)O S872393 [0,1,0,0,0,0|1,0,1]=3 24 B15R0.252 CCCCCCCCCCCCS(=O)(=O)Cl CDS001450 [0,1,0,0,0,0|1,0,1]=3 25 B15R1.1188 CCCCCC1COCCC1OC(=O)C S528374 [0,0,0,1,0,0|3,0,0]=4 26 B15R1.9036 CC(=O)C1CCCCCCCCCCC1 R395722 [0,0,0,1,0,0|1,0,0]=2 27 B15R1.9036 O=C(O)C1=CCCCCCCCCCC1 T254339 [0,0,0,1,0,0|0,0,2]=3 28 B12R0.5 CCCCCCCCCCCCN S825913 [2,0,0,0,0,0|1,0,0]=3 29 B12R0.5 CCCCCCCCCCCCN S825956 [2,0,0,0,0,0|1,0,0]=3 30 B12R0.5 CCCCCCCCCCCCN S826987 [2,0,0,0,0,0|1,0,0]=3 31 B12R0.5 CCCCCCCCCCSCC S546925 [2,0,0,0,0,0|1,0,1]=4 32 B12R0.5 CCCCCCCCNCCCN PH000443 [2,0,0,0,0,0|2,0,0]=4 33 B12R0.5 CCCCCCNCCCCCC S563226 [2,0,0,0,0,0|1,0,1]=4 34 B12R0.5 ICCCCCCCCCCCI S764493 [2,0,0,0,0,0|2,0,0]=4 35 B12R0.5 NCCCCCCCCCCCN CDS000080 [2,0,0,0,0,0|2,0,0]=4 36 B12R0.234 CCCCCCCCCCC(=N)N PH012196 [2,0,0,0,0,0|2,0,0]=4 37 B12R0.234 CCCCCCCCCOC(=O)C S364258 [2,0,0,0,0,0|2,0,0]=4 38 B12R0.234 CCCCCCCCNCC(=O)N PH010602 [2,0,0,0,0,0|2,0,0]=4 39 B12R0.234 CCCCCCCCOCC(=O)O PH010016 [2,0,0,0,0,0|1,0,0]=3 40 B12R0.234 N#CCCCCCCCCC(=O)O S367591 [2,0,0,0,0,0|1,0,1]=4 41 B14R0.305 COC(=O)CCCCCCCCC(=O)O S669768 [1,1,0,0,0,0|1,0,1]=4 42 B14R0.305 O=C(O)CCCCCCCCC(O)CO S489425 [1,1,0,0,0,0|1,0,0]=3 43 B14R0.337 CCCCCCCCCCCC(=O)CC S543985 [1,1,0,0,0,0|1,0,0]=3 44 B14R0.337 CCCCCCCCCCCC([NH3+])CO L498653 [1,1,0,0,0,0|1,0,1]=4 45 B14R0.337 CCCCCCCCCCOC(=O)CCl S381594 [1,1,0,0,0,0|2,0,0]=4 46 B14R0.340 CCCCCCCCCCC(N)C(=O)O PH003648 [1,1,0,0,0,0|0,0,0]=2 47 B14R0.340 CCCCCCCCCCC(O)C(=O)O S742805 [1,1,0,0,0,0|0,0,0]=2 48 B14R0.344 CCCCCCCCC(C)CCC(=O)O S874531 [1,1,0,0,0,0|0,0,0]=2 49 B14R0.344 CCCCCCCCS(=O)CCC(=O)O R395420 [1,1,0,0,0,0|1,0,0]=3 50 B14R0.392 CCCCCCCCCCCCCC#N S566004 [1,1,0,0,0,0|1,0,1]=4 51 B14R0.392 CCCCCCCCCCCCSC#N S517496 [1,1,0,0,0,0|1,0,1]=4 52 B14R0.392 CCCCCCCCCCCOCCO CDS018221 [1,1,0,0,0,0|0,0,1]=3 53 B14R0.392 CCCCCCCCCCOCCC#N PH003688 [1,1,0,0,0,0|1,0,1]=4 54 B14R0.392 CCCCCCCOCCCCCCC S565717 [1,1,0,0,0,0|1,0,1]=4 55 B14R0.392 CCCCCCCSCCCCCCC S413135 [1,1,0,0,0,0|1,0,1]=4 56 B16R0.302 CCCCCCCCCCCC(=O)NC(=O)N S821063 [0,2,0,0,0,0|1,0,1]=4 57 B16R0.61 CCCCCCCCCCCCS(=O)CCO S540129 [0,2,0,0,0,0|1,0,0]=3 58 B16R0.61 CCCCCCCCCCSCC(=O)OCC R395412 [0,2,0,0,0,0|1,0,0]=3 59 B16R0.61 CCOC(=O)CCCCCCCCCCOC S382426 [0,2,0,0,0,0|1,0,0]=3 60 B16R0.164 COC(=O)CCCCCCCCCC(=O)OC S571350 [0,2,0,0,0,0|1,0,1]=4 61 B16R0.221 CCCCCCCCCCCCCC(=O)NN PH003665 [0,2,0,0,0,0|1,0,0]=3 62 B16R0.221 CCCCCCCCCCCCCC(N)CO R738093 [0,2,0,0,0,0|1,0,1]=4 63 B16R0.221 CCCCCCCCCCCCNC(=O)CC R343285 [0,2,0,0,0,0|1,0,0]=3 64 B16R0.221 CCCCCCCCCCCCNC(=O)CCl S383287 [0,2,0,0,0,0|1,0,0]=3 65 B16R0.221 CCCCCCCCCCCCOC(=O)CBr PH003659 [0,2,0,0,0,0|1,0,0]=3 66 B16R0.221 CCCCCCCCCCCCOC(=O)CN PH014175 [0,2,0,0,0,0|1,0,0]=3 67 B16R0.221 CCCCCCCCCCCCOC(=O)CS S559288 [0,2,0,0,0,0|0,1,0]=3 68 B16R0.3292 CCCCCCCCCCCCS(=O)(=O)NN S504548 [0,2,0,0,0,0|1,0,1]=4 69 B16R0.223 CCCCCCCCCCCC(C)(C)[N+](=O)[O-] S917516 [0,2,0,0,0,0|1,0,1]=4 70 B16R0.3183 CCCCCCCCCOC(=S)SCC(=O)O PH005438 [0,2,0,0,0,0|1,0,1]=4 71 B16R0.274 CCCCCCCC/C=C/CCCOC(=O)C CDS011407 [0,2,0,0,0,0|1,0,1]=4 72 B16R0.274 CCCCCCCCCCCC=NNC(=O)C S903272 [0,2,0,0,0,0|1,0,1]=4 73 B16R0.274 CCCCCCCCCCCCCCB(O)O S831565 [0,2,0,0,0,0|1,0,1]=4 74 B16R0.274 CCCCCCCCCCCCCCC(=N)N PH012197 [0,2,0,0,0,0|2,0,0]=4 75 B16R0.274 CCCCCCCCCCCCOCC(=O)O S233773 [0,2,0,0,0,0|0,0,0]=2 76 B16R0.274 CCCCCCCCCCCCSCC(=O)O S233471 [0,2,0,0,0,0|0,0,0]=2 77 B16R0.1188 CCCCCCCCCCCCNP(=O)(O)O PH012137 [0,2,0,0,0,0|1,0,0]=3 78 B16R0.1188 CCCCCCCCCCCCOP(=O)(O)O CDS001542 [0,2,0,0,0,0|1,0,0]=3 79 B16R0.1188 CCCCCCCCCCCCOP(=O)([O-])[O-] CDS000572 [0,2,0,0,0,0|1,0,1]=4 80 B16R0.1188 CCCCCCCCCCCCOS(=O)(=O)C S672564 [0,2,0,0,0,0|1,0,1]=4 81 B16R0.3288 N=C(N)SCCCCCCCCCCC(=O)O S510556 [0,2,0,0,0,0|1,0,1]=4 82 B16R0.3288 NC(=O)CCCCCCCCCCC[N+](=O)[O-] T152382 [0,2,0,0,0,0|2,0,0]=4 83 B14R1.96 COC1CCCCC1CCCC(=O)O PH007942 [1,0,0,1,0,0|1,0,0]=3 84 B14R1.422 NC(=O)CCCCCC1CCCCC1 L159425 [1,0,0,1,0,0|1,0,0]=3 85 B14R1.422 O=C(O)CCCCCC1CCCCC1 PH003785 [1,0,0,1,0,0|0,0,0]=2 86 B14R1.6414 O=C(O)C1=CCCCCCCCCC1 S434426 [1,0,0,1,0,0|0,0,2]=4 87 B14R1.6414 O=C(O)C1CCCCCCCCCC1 S435244 [1,0,0,1,0,0|0,0,0]=2 88 B14R1.247 O=C1CCCCCCCCCCC1=O T209082 [1,0,0,1,0,0|1,0,1]=4 89 B14R1.247 O=C1CCCCCCCCCCC1Br S371076 [1,0,0,1,0,0|1,0,0]=3 90 B14R1.247 O=C1CCCCCCCCCCC1O S565679 [1,0,0,1,0,0|1,0,0]=3 91 B14R1.247 OC1CCCCCCCCCCC1Cl S307475 [1,0,0,1,0,0|1,0,1]=4 92 B14R1.247 OC1CCCCCCCCCCC1O S427101 [1,0,0,1,0,0|1,0,1]=4 93 B14R1.845 CNC1CCCCCCCCCCC1 S428485 [1,0,0,1,0,0|2,0,0]=4 94 B14R1.845 OCC1CCCCCCCCCCC1 R278785 [1,0,0,1,0,0|0,0,1]=3 95 B14R1.845 ON=C1CCCCCCCCCCC1 S931969 [1,0,0,1,0,0|1,0,1]=4 96 B16R1.18167 CC(=O)CC1CCCCCCCCCCC1 R395730 [0,1,0,1,0,0|1,0,0]=3 97 B16R1.17793 CCCCCCCN1CCCC(C1)C(=O)N S421111 [0,1,0,1,0,0|2,0,0]=4 98 B16R2.13497 O=C1C=C2CCCCCCCCC(C1)C2 T231851 [0,0,0,2,0,0|1,0,1]=4 99 B16R2.87 O=C(O)C1CCCCC1N2CCCCC2 R548537 [0,0,0,2,0,0|1,0,0]=3