0 B7R0.4 C#CCOCC(=O)C S38874 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.4 C/C(=C\CCCBr)/Br S877557 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.4 C=C(Br)CCCCBr S881252 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.4 C=C=CCCC(=O)O CVT00110 [0,0,0,0,0,0|1,0,3]=4 4 B7R0.4 C=CCCOC(=O)C S510343 [0,0,0,0,0,0|1,0,2]=3 5 B7R0.4 C=CCOCC(=O)O CDS023318 [0,0,0,0,0,0|2,0,2]=4 6 B7R0.4 CC(=O)NCCCO OTV000276 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.4 CC(=O)OCCCS S786683 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.4 CC(C)CNCCO CBR01428 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.4 CC(C)CSCCO PH017930 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.4 CC(C)OCCCO CBR02059 [0,0,0,0,0,0|3,0,1]=4 11 B7R0.4 CC(O)CNCCN S438324 [0,0,0,0,0,0|2,0,2]=4 12 B7R0.4 CC(O)CNCCO S361372 [0,0,0,0,0,0|2,0,2]=4 13 B7R0.4 CC/C=C/CC(C)C R289604 [0,0,0,0,0,0|1,0,3]=4 14 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,0,0,0,0,0|0,0,2]=2 15 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,0,0,0,0,0|1,0,2]=3 16 B7R0.4 CCC/C=C/C(C)C R289590 [0,0,0,0,0,0|1,0,3]=4 17 B7R0.4 CCC/C=C/C(C)C S369713 [0,0,0,0,0,0|1,0,3]=4 18 B7R0.4 CCCCCC(=N)N CBR01197 [0,0,0,0,0,0|2,0,0]=2 19 B7R0.4 CCCCCC(C)Cl CDS000285 [0,0,0,0,0,0|1,0,1]=2 20 B7R0.4 CCCCNC(=O)C CDS013581 [0,0,0,0,0,0|1,0,0]=1 21 B7R0.4 CCCCNC(=S)N S565970 [0,0,0,0,0,0|2,1,0]=3 22 B7R0.4 CCCCSC(=N)N S500534 [0,0,0,0,0,0|3,0,0]=3 23 B7R0.4 CCCCSC(=N)N S557153 [0,0,0,0,0,0|3,0,0]=3 24 B7R0.4 CCCCSC(C)C S570605 [0,0,0,0,0,0|2,0,1]=3 25 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,0,0,0,0,0|1,0,2]=3 26 B7R0.4 CCCSCC(C)C S547131 [0,0,0,0,0,0|2,0,1]=3 27 B7R0.4 CCO/C=C/C(=O)O CDS016341 [0,0,0,0,0,0|2,0,2]=4 28 B7R0.4 CCOCCC(=N)N PH016244 [0,0,0,0,0,0|3,0,0]=3 29 B7R0.4 CCOCCC(=O)O S448745 [0,0,0,0,0,0|2,0,0]=2 30 B7R0.4 CN(C)CCCC#N S346624 [0,0,0,0,0,0|3,0,1]=4 31 B7R0.4 CN(C)CCCCN CDS013751 [0,0,0,0,0,0|3,0,0]=3 32 B7R0.4 CNCCCC(=O)O PH006886 [0,0,0,0,0,0|2,0,0]=2 33 B7R0.4 COCCCC(=O)O CDS021485 [0,0,0,0,0,0|2,0,0]=2 34 B7R0.4 COCCCC(C)O S671169 [0,0,0,0,0,0|1,0,2]=3 35 B7R0.4 COCCNC(C)C CDS000174 [0,0,0,0,0,0|3,0,1]=4 36 B7R0.4 CSCCCC(=O)O OTV000795 [0,0,0,0,0,0|2,0,0]=2 37 B7R0.4 CSCCOC(=O)C S375721 [0,0,0,0,0,0|2,0,0]=2 38 B7R0.4 N#CCCCC(=O)O CDS007802 [0,0,0,0,0,0|2,0,1]=3 39 B7R0.4 N#CCSCC(=O)O EME00129 [0,0,0,0,0,0|3,0,1]=4 40 B7R0.4 NC(=O)CCCCO S441481 [0,0,0,0,0,0|2,0,0]=2 41 B7R0.4 NC(=O)COCCO S449792 [0,0,0,0,0,0|3,0,0]=3 42 B7R0.4 NCCNCC(=O)O CDS000144 [0,0,0,0,0,0|3,0,0]=3 43 B7R0.4 NCCOCC(=O)O T160229 [0,0,0,0,0,0|3,0,0]=3 44 B6R0.4 C=C(Br)CCCO T297658 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.4 C=CCNC(=O)C EME00415 [1,0,0,0,0,0|1,0,2]=4 46 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.4 CC(=O)OCCS S363049 [1,0,0,0,0,0|2,0,0]=3 48 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,0,0,0,0,0|1,0,2]=4 49 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,0,0,0,0|0,0,2]=3 50 B6R0.4 CCCC=C(C)C S419117 [1,0,0,0,0,0|1,0,1]=3 51 B6R0.4 CCCCC(=N)N PH017352 [1,0,0,0,0,0|2,0,0]=3 52 B6R0.4 CCCCC(=S)N PH000512 [1,0,0,0,0,0|1,1,0]=3 53 B6R0.4 CCCNC(=N)N L254797 [1,0,0,0,0,0|3,0,0]=4 54 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|1,0,0]=2 55 B6R0.4 CCCSC(C)C S570702 [1,0,0,0,0,0|2,0,1]=4 56 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|2,0,0]=3 57 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|2,0,0]=3 58 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|1,0,0]=2 59 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|2,0,0]=3 60 B6R0.4 COCCC(=N)N CBR01198 [1,0,0,0,0,0|3,0,0]=4 61 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|2,0,0]=3 62 B6R0.4 CSCCC(C)C S351520 [1,0,0,0,0,0|2,0,1]=4 63 B6R0.4 N#CCCC(=O)O CDS009069 [1,0,0,0,0,0|2,0,1]=4 64 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,0,0,0,0|2,0,0]=3 65 B6R0.4 NC(=O)NCCCl CDS000493 [1,0,0,0,0,0|3,0,0]=4 66 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|2,0,0]=3 67 B6R0.6 C=CCSCCC S357391 [1,0,0,0,0,0|1,0,1]=3 68 B6R0.6 CCCCCSC S357952 [1,0,0,0,0,0|1,0,0]=2 69 B6R0.6 CCCCNC=O S550981 [1,0,0,0,0,0|1,0,0]=2 70 B6R0.6 CCCCSC#N S449814 [1,0,0,0,0,0|2,0,1]=4 71 B6R0.6 CCCNCCC R580155 [1,0,0,0,0,0|1,0,1]=3 72 B6R0.6 CCCOCC#N PH011429 [1,0,0,0,0,0|2,0,1]=4 73 B6R0.6 CCCSCCO S408859 [1,0,0,0,0,0|1,0,2]=4 74 B6R0.6 CCOCC[Hg]Cl S564443 [1,0,0,0,0,0|3,0,0]=4 75 B6R0.6 CCSCCCO PH017932 [1,0,0,0,0,0|1,0,2]=4 76 B6R0.6 COCCCC=O CDS022820 [1,0,0,0,0,0|1,0,0]=2 77 B6R0.6 COCCN=C=O CBR02010 [1,0,0,0,0,0|2,0,1]=4 78 B6R0.6 COCCNC=O PH007296 [1,0,0,0,0,0|2,0,0]=3 79 B6R0.6 FCCCCCBr CBR02103 [1,0,0,0,0,0|2,0,1]=4 80 B6R0.6 [C-]#[N+]CCCOC PH015420 [1,0,0,0,0,0|2,0,1]=4 81 B8R0.5 C=C(C)CC(O)/C=C/C S504947 [0,1,0,0,0,0|1,0,2]=4 82 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,1,0,0,0,0|0,0,1]=2 83 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,1,0,0,0,0|1,0,0]=2 84 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,1,0,0,0,0|1,0,1]=3 85 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,1,0,0,0,0|2,0,1]=4 86 B8R0.6 C#CCCCC(=O)OC T287598 [0,1,0,0,0,0|0,0,2]=3 87 B8R0.6 C=CC(=O)OCCCC S444715 [0,1,0,0,0,0|1,0,1]=3 88 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,1,0,0,0,0|0,0,2]=3 89 B8R0.6 CCCCCC(=O)NN S849049 [0,1,0,0,0,0|1,0,0]=2 90 B8R0.6 CCCCCC(=O)SC CDS010601 [0,1,0,0,0,0|0,0,0]=1 91 B8R0.6 CCCCNC(=O)CCl TMT00394 [0,1,0,0,0,0|1,0,0]=2 92 B8R0.6 CCCCNC(=O)OC S352683 [0,1,0,0,0,0|1,0,0]=2 93 B8R0.6 CCCCOC(=O)CCl S431451 [0,1,0,0,0,0|1,0,0]=2 94 B8R0.6 CCCCOC(=O)CS S436992 [0,1,0,0,0,0|1,0,0]=2 95 B8R0.6 CCCCSC(C)CC S570613 [0,1,0,0,0,0|2,0,1]=4 96 B8R0.6 CCOCCC(=O)OC PH000125 [0,1,0,0,0,0|1,0,0]=2 97 B8R0.6 CCOCCC(O)CC S347981 [0,1,0,0,0,0|1,0,2]=4 98 B8R0.6 CCSCCC(=O)OC S365688 [0,1,0,0,0,0|1,0,0]=2 99 B8R0.6 COC(=O)CCN=C=O PH010957 [0,1,0,0,0,0|2,0,1]=4 100 B8R0.6 COC(=O)CNCC#N CDS021131 [0,1,0,0,0,0|2,0,1]=4 101 B8R0.6 COC(=O)NCCC#N T284297 [0,1,0,0,0,0|2,0,1]=4 102 B8R0.7 C(=O)OCCCC(=O)C R396036 [0,1,0,0,0,0|1,0,1]=3 103 B8R0.7 C=CCOCCC(=O)O CDS000343 [0,1,0,0,0,0|1,0,2]=4 104 B8R0.7 CC(=CCCCCBr)C PH009497 [0,1,0,0,0,0|1,0,1]=3 105 B8R0.7 CC(=O)NCCCCN CDS021099 [0,1,0,0,0,0|1,0,0]=2 106 B8R0.7 CC(C)CCCCCN CDS001505 [0,1,0,0,0,0|1,0,1]=3 107 B8R0.7 CC(C)CCNCCO S393983 [0,1,0,0,0,0|2,0,1]=4 108 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [0,1,0,0,0,0|1,0,1]=3 109 B8R0.7 CCCCCCC(C)C S430935 [0,1,0,0,0,0|1,0,1]=3 110 B8R0.7 CCCCCCC(C)Cl S564516 [0,1,0,0,0,0|1,0,1]=3 111 B8R0.7 CCCCCOC(=O)Cl CDS000346 [0,1,0,0,0,0|1,0,0]=2 112 B8R0.7 CCCCOCC(=O)O CDS008145 [0,1,0,0,0,0|1,0,0]=2 113 B8R0.7 CCCCSCC(C)C S570567 [0,1,0,0,0,0|1,0,1]=3 114 B8R0.7 CCCC[Hg]OC(=O)C S814512 [0,1,0,0,0,0|1,0,0]=2 115 B8R0.7 CCCNCCC(=O)O OTV000481 [0,1,0,0,0,0|1,0,0]=2 116 B8R0.7 CCSCCCC(=O)O PH008798 [0,1,0,0,0,0|1,0,0]=2 117 B8R0.7 CN(C)CCCCCN CDS002923 [0,1,0,0,0,0|2,0,0]=3 118 B8R0.7 COCCCNC(=S)N S649139 [0,1,0,0,0,0|2,1,0]=4 119 B8R0.7 N#CCCNCC(=O)O R436143 [0,1,0,0,0,0|2,0,1]=4 120 B8R0.7 NC(=O)CCCCCBr CDS003086 [0,1,0,0,0,0|1,0,0]=2 121 B8R0.7 NCCCCCC(=O)N CDS015235 [0,1,0,0,0,0|1,0,0]=2 122 B8R0.7 NCCCCNC(=S)S PH008612 [0,1,0,0,0,0|2,1,0]=4 123 B8R0.7 NCCSCCC(=O)O PH011733 [0,1,0,0,0,0|2,0,0]=3 124 B8R0.7 O=C(O)CCNCCO S888699 [0,1,0,0,0,0|2,0,0]=3 125 B8R0.7 O=C(O)CCOCCO CDS021155 [0,1,0,0,0,0|2,0,0]=3 126 B8R0.8 C=CCCC(O)C(=C)C S885347 [0,1,0,0,0,0|1,0,2]=4 127 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,1,0,0,0,0|1,0,2]=4 128 B8R0.8 CCCCC(=O)N(C)C S939811 [0,1,0,0,0,0|2,0,1]=4 129 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,1,0,0,0,0|1,0,0]=2 130 B8R0.8 CCCCC(C)C(C)O S374199 [0,1,0,0,0,0|0,0,2]=3 131 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,1,0,0,0,0|1,0,0]=2 132 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,1,0,0,0,0|2,0,0]=3 133 B8R0.8 NCCCC(N)C(=O)O S594881 [0,1,0,0,0,0|2,0,0]=3 134 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,1,0,0,0,0|2,0,0]=3 135 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [0,1,0,0,0,0|2,0,1]=4 136 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,0,0,0,0|2,0,0]=3 137 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,1,0,0,0,0|2,0,0]=3 138 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,0,0,0,0|1,0,1]=3 139 B8R0.9 CCC(=O)COC(=O)C S362409 [0,1,0,0,0,0|1,0,1]=3 140 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,1,0,0,0,0|1,0,1]=3 141 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,1,0,0,0,0|2,0,1]=4 142 B8R0.9 COC(=O)CNC(=O)C S785687 [0,1,0,0,0,0|2,0,1]=4 143 B8R0.21 CCCCCC(C)(C)O S431567 [0,1,0,0,0,0|0,0,2]=3 144 B8R0.21 CCCCCS(=O)(=O)O PH018433 [0,1,0,0,0,0|2,0,0]=3 145 B8R0.21 CCCCC[Si](C)(Cl)Cl S584622 [0,1,0,0,0,0|1,1,0]=3 146 B8R0.21 CCCCNS(=O)(=O)N PH009039 [0,1,0,0,0,0|3,0,0]=4 147 B8R0.21 CCCCNS(=O)(=O)O R159344 [0,1,0,0,0,0|3,0,0]=4 148 B8R0.21 CCCCOS(=O)(=O)C CDS014297 [0,1,0,0,0,0|2,0,0]=3 149 B8R0.21 CCCCSC(C)(C)C S570575 [0,1,0,0,0,0|2,0,1]=4 150 B8R0.21 COCCCS(=O)(=O)Cl CDS020346 [0,1,0,0,0,0|3,0,0]=4 151 B8R0.21 CS(=O)(=O)CCCNN PH018709 [0,1,0,0,0,0|3,0,0]=4 152 B8R0.21 C[Si](C)(C)CCCCO S827878 [0,1,0,0,0,0|2,1,0]=4 153 B8R0.21 O=S(=O)([O-])CCCCBr S554480 [0,1,0,0,0,0|3,0,0]=4 154 B8R0.21 O=S(=O)([O-])CCCCCl S938319 [0,1,0,0,0,0|3,0,0]=4 155 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,1,0,0,0,0|1,0,1]=3 156 B8R0.28 C=C(C)CNCC(=C)C PH015281 [0,1,0,0,0,0|2,0,1]=4 157 B8R0.28 C=C(C)CSCC(=C)C S432687 [0,1,0,0,0,0|2,0,1]=4 158 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [0,1,0,0,0,0|1,0,1]=3 159 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,1,0,0,0,0|1,0,1]=3 160 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,1,0,0,0,0|0,0,0]=1 161 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,1,0,0,0,0|1,0,0]=2 162 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [0,1,0,0,0,0|2,0,0]=3 163 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,1,0,0,0,0|1,0,1]=3 164 B8R0.28 CC(=O)COCC(=O)C S38912 [0,1,0,0,0,0|1,0,1]=3 165 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,1,0,0,0,0|1,0,0]=2 166 B8R0.28 CC(=O)NCNC(=O)C PH003004 [0,1,0,0,0,0|2,0,1]=4 167 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,1,0,0,0,0|2,0,0]=3 168 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,1,0,0,0,0|1,0,0]=2 169 B8R0.28 CC(C)CNCC(C)C S835676 [0,1,0,0,0,0|2,0,1]=4 170 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,1,0,0,0,0|2,0,0]=3 171 B8R0.28 CC(C)COCC(C)O CDS018532 [0,1,0,0,0,0|1,0,2]=4 172 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,1,0,0,0,0|2,0,0]=3 173 B8R0.28 CC(I)CCSC(=N)N T172898 [0,1,0,0,0,0|3,0,0]=4 174 B8R0.28 CC(O)COCC(C)O PH011069 [0,1,0,0,0,0|1,0,2]=4 175 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,1,0,0,0,0|2,0,1]=4 176 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [0,1,0,0,0,0|1,0,1]=3 177 B8R1.1 CCC1CCC(C1)C R289752 [0,0,0,1,0,0|1,0,1]=3 178 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,0,0,1,0,0|1,0,0]=2 179 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,0,0,1,0,0|2,0,0]=3 180 B8R1.1 CCN1CCC(C1)N CBR01844 [0,0,0,1,0,0|2,0,1]=4 181 B8R1.1 CN1CCC(C1)CBr CBR01706 [0,0,0,1,0,0|3,0,0]=4 182 B8R1.1 CN1CCC(C1)CCl CBR01971 [0,0,0,1,0,0|3,0,0]=4 183 B8R1.1 CNC1CCN(C1)C CDS000172 [0,0,0,1,0,0|3,0,0]=4 184 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,0,0,1,0,0|2,0,0]=3 185 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,0,0,1,0,0|2,0,0]=3 186 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,0,0,1,0,0|2,0,0]=3 187 B8R1.1 O=C1OCC(O1)CCl S416657 [0,0,0,1,0,0|3,0,0]=4 188 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,0,0,1,0,0|0,0,2]=3 189 B8R1.4 CC1CC(CCN1)O CDS008819 [0,0,0,1,0,0|1,0,2]=4 190 B8R1.4 CC1CCCC(C1)N CDS007614 [0,0,0,1,0,0|1,0,1]=3 191 B8R1.4 CC1CCCC(C1)S CDS023316 [0,0,0,1,0,0|0,1,1]=3 192 B8R1.4 CC1CCOC(O1)C S346918 [0,0,0,1,0,0|1,0,2]=4 193 B8R1.4 CC1CCOS(=O)O1 S359173 [0,0,0,1,0,0|3,0,0]=4 194 B8R1.4 CC1COCC(N1)C CDS019404 [0,0,0,1,0,0|2,0,1]=4 195 B8R1.4 CC1CSCC(O1)C S347396 [0,0,0,1,0,0|1,0,2]=4 196 B8R1.4 CN1CCCC(C1)N CDS007772 [0,0,0,1,0,0|2,0,1]=4 197 B8R1.4 C[C@H]1CN(CCN1)C CDS008983 [0,0,0,1,0,0|3,0,0]=4 198 B8R1.4 N1C(CCCC1C)C S379425 [0,0,0,1,0,0|1,0,1]=3 199 B8R1.4 N1C(CCCC1C)C S379727 [0,0,0,1,0,0|1,0,1]=3 200 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,0,0,1,0,0|1,0,2]=4 201 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,0,0,1,0,0|2,0,0]=3 202 B8R1.4 O=S1CCCS(=O)C1 L165794 [0,0,0,1,0,0|3,0,0]=4 203 B8R1.4 OC1C=C(CCC1)Br T262986 [0,0,0,1,0,0|2,0,1]=4 204 B8R1.7 CC(C)C1CCCC1 R289671 [0,0,0,1,0,0|1,0,1]=3 205 B8R1.7 N=C(N)C1CCCO1 PH015042 [0,0,0,1,0,0|3,0,0]=4 206 B8R1.7 NC(=O)C1CCCC1 EME00440 [0,0,0,1,0,0|1,0,0]=2 207 B8R1.7 NC(=O)C1CCCN1 CDS008010 [0,0,0,1,0,0|2,0,0]=3 208 B8R1.7 O=C(O)C1CCNC1 CDS007406 [0,0,0,1,0,0|2,0,0]=3 209 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [0,0,0,1,0,0|3,0,0]=4 210 B8R1.7 S=C([S-])C1CCCN1 R128589 [0,0,0,1,0,0|2,1,0]=4 211 B8R1.19 CC1CCCS1(=O)=O S566659 [0,0,0,1,0,0|2,0,0]=3 212 B8R1.19 CN1CCCS1(=O)=O CDS023411 [0,0,0,1,0,0|3,0,0]=4 213 B8R1.22 CC1=NCCCCN1 S168785 [0,0,0,1,0,0|2,0,0]=3 214 B8R1.22 CC1CCCCCO1 T168866 [0,0,0,1,0,0|0,0,2]=3 215 B8R1.22 O=C1CCSCCN1 SYX00233 [0,0,0,1,0,0|2,0,0]=3 216 B8R1.22 O=C1CNCCCN1 CDS019453 [0,0,0,1,0,0|2,0,0]=3 217 B8R1.22 O=C1CSCCSC1 CBR01192 [0,0,0,1,0,0|2,0,0]=3 218 B8R1.22 OC1CCCCCO1 S866032 [0,0,0,1,0,0|1,0,2]=4 219 B8R1.22 S=C1NCCCCN1 PH000173 [0,0,0,1,0,0|2,1,0]=4 220 B8R1.34 NC(=O)OC1CSC1 T163708 [0,0,0,1,0,0|3,0,0]=4 221 B8R1.34 O=C(O)C=C1CCC1 T165123 [0,0,0,1,0,0|1,0,2]=4 222 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,0,0,1,0,0|2,0,0]=3 223 B8R1.35 CC(C)NCC1CC1 CBR01259 [0,0,0,1,0,0|2,0,1]=4 224 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [0,0,0,1,0,0|1,0,2]=4 225 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,0,0,1,0,0|2,0,0]=3 226 B8R1.72 CC1(CCCCN1)C PH019129 [0,0,0,1,0,0|2,0,1]=4 227 B8R1.72 CC1(CCNCC1)C CDS012487 [0,0,0,1,0,0|2,0,1]=4 228 B8R1.72 CC1(CCNCC1)F OMC00032 [0,0,0,1,0,0|2,0,1]=4 229 B8R1.72 C[N+]1(CCCCC1)C S347310 [0,0,0,1,0,0|2,0,0]=3 230 B8R1.72 C[Si]1(CCCCC1)C S584983 [0,0,0,1,0,0|1,1,0]=3 231 B5R0.1 C=C(C)CSC S866024 [2,0,0,0,0,0|2,0,0]=4 232 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|1,0,0]=3 233 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|1,0,0]=3 234 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|2,0,0]=4 235 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|2,0,0]=4 236 B5R0.2 C(=O)CCC=C CDS000721 [2,0,0,0,0,0|0,0,2]=4 237 B5R0.2 C=CCNCC PH014544 [2,0,0,0,0,0|1,0,1]=4 238 B5R0.2 C=CCSCC S620327 [2,0,0,0,0,0|1,0,1]=4 239 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|1,0,0]=3 240 B5R0.2 CCCC[Hg]Cl S829617 [2,0,0,0,0,0|2,0,0]=4 241 B5R0.2 CCCNCC CDS000615 [2,0,0,0,0,0|1,0,0]=3 242 B5R0.2 CCCOCC CDS000380 [2,0,0,0,0,0|1,0,0]=3 243 B5R0.2 CCNNCC S814563 [2,0,0,0,0,0|2,0,0]=4 244 B5R0.2 CCOCCN CDS000379 [2,0,0,0,0,0|2,0,0]=4 245 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|1,0,1]=4 246 B5R0.2 CNCCCBr PH013730 [2,0,0,0,0,0|2,0,0]=4 247 B5R0.2 COCCSC S698245 [2,0,0,0,0,0|2,0,0]=4 248 B7R0.2 CCC(C)CC(=O)Cl PH016167 [1,1,0,0,0,0|1,0,0]=3 249 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,1,0,0,0,0|1,0,0]=3 250 B7R0.2 CCC(O)CC(C)C S447455 [1,1,0,0,0,0|1,0,1]=4 251 B7R0.2 CCC(O)CC(C)O PH001987 [1,1,0,0,0,0|0,0,2]=4 252 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,1,0,0,0,0|1,0,0]=3 253 B7R0.2 CNC(C)CC(=O)N CBR01535 [1,1,0,0,0,0|2,0,0]=4 254 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [1,1,0,0,0,0|2,0,0]=4 255 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,1,0,0,0,0|2,0,0]=4 256 B7R0.3 C(=O)C(=C)CCCC R425885 [1,1,0,0,0,0|0,0,1]=3 257 B7R0.3 C=C(CC)CCCC CDS000215 [1,1,0,0,0,0|1,0,0]=3 258 B7R0.3 CCC#CC(=O)OC T242845 [1,1,0,0,0,0|0,0,2]=4 259 B7R0.3 CCCCC(N)CC CDS021471 [1,1,0,0,0,0|1,0,1]=4 260 B7R0.3 CCCNC(=O)CCl OTV000047 [1,1,0,0,0,0|1,0,0]=3 261 B7R0.3 CCCNC(=S)NC S512176 [1,1,0,0,0,0|1,1,0]=4 262 B7R0.3 CCCOC(=O)CBr PH011324 [1,1,0,0,0,0|1,0,0]=3 263 B7R0.3 CCCOC(=O)CCl S431443 [1,1,0,0,0,0|1,0,0]=3 264 B7R0.3 CCCOC(=O)CN PH019063 [1,1,0,0,0,0|1,0,0]=3 265 B7R0.3 CCOCC(=O)OC EME00071 [1,1,0,0,0,0|1,0,0]=3 266 B7R0.3 CCSCS(=O)CC S697834 [1,1,0,0,0,0|2,0,0]=4 267 B7R0.3 CNC(=O)OCCCl L163082 [1,1,0,0,0,0|2,0,0]=4 268 B7R0.3 CNC(=O)OCCO S392650 [1,1,0,0,0,0|2,0,0]=4 269 B7R0.3 CNCCC(=O)NC CBR01261 [1,1,0,0,0,0|1,0,0]=3 270 B7R0.3 COC(=O)CCC#N S369640 [1,1,0,0,0,0|1,0,1]=4 271 B7R0.3 COCCC(=O)NN CDS018970 [1,1,0,0,0,0|2,0,0]=4 272 B7R0.3 NNC(=O)CCCO CDS001562 [1,1,0,0,0,0|2,0,0]=4 273 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,1,0,0,0,0|1,0,0]=3 274 B7R0.5 CC(=O)N(C)CCN PH019599 [1,1,0,0,0,0|2,0,0]=4 275 B7R0.5 CC(=O)N(C)CCO CBR01454 [1,1,0,0,0,0|2,0,0]=4 276 B7R0.5 CCCC(=C(C)C)C R289469 [1,1,0,0,0,0|1,0,1]=4 277 B7R0.5 CCCC(C)C(C)O S433373 [1,1,0,0,0,0|0,0,2]=4 278 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [1,1,0,0,0,0|2,0,0]=4 279 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,1,0,0,0,0|2,0,0]=4 280 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,1,0,0,0,0|2,0,0]=4 281 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,1,0,0,0,0|2,0,0]=4 282 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,1,0,0,0,0|2,0,0]=4 283 B7R0.5 NCCC(N)C(=O)O PH018181 [1,1,0,0,0,0|2,0,0]=4 284 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [1,1,0,0,0,0|2,0,0]=4 285 B7R0.6 CC(C)CCC(=N)N CBR00806 [1,1,0,0,0,0|2,0,0]=4 286 B7R0.6 CC(C)CCC(=N)N PH014985 [1,1,0,0,0,0|2,0,0]=4 287 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,1,0,0,0,0|1,0,0]=3 288 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [1,1,0,0,0,0|1,0,1]=4 289 B7R0.6 CC(C)CC[C@@H](C)N S408158 [1,1,0,0,0,0|1,0,1]=4 290 B7R0.6 CC(C)COC(=O)N S362840 [1,1,0,0,0,0|2,0,0]=4 291 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,1,0,0,0,0|2,0,0]=4 292 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,1,0,0,0,0|2,0,0]=4 293 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,1,0,0,0,0|2,0,0]=4 294 B7R0.6 CS(=O)CCS(=O)C PH008108 [1,1,0,0,0,0|2,0,0]=4 295 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,1,0,0,0,0|2,0,0]=4 296 B7R0.8 CCCC[N+](C)(C)C S949825 [1,1,0,0,0,0|2,0,0]=4 297 B7R0.8 CNCCS(=O)(=O)C CDS005459 [1,1,0,0,0,0|2,0,0]=4 298 B7R0.8 CS(=O)(=O)CCCN T160539 [1,1,0,0,0,0|2,0,0]=4 299 B7R0.1 C(=O)NCCCOC S363286 [1,1,0,0,0,0|1,0,0]=3 300 B7R0.1 C/C=C\CCCCO S310700 [1,1,0,0,0,0|0,0,1]=3 301 B7R0.1 C=CCCCCCO S303445 [1,1,0,0,0,0|0,0,1]=3 302 B7R0.1 CCCCCC[Hg]Cl S572519 [1,1,0,0,0,0|1,0,1]=4 303 B7R0.1 CCCCCON=O CDS000385 [1,1,0,0,0,0|1,0,0]=3 304 B7R0.1 CCCCSCCC S367192 [1,1,0,0,0,0|0,0,1]=3 305 B7R0.1 CCCCSCCO S527408 [1,1,0,0,0,0|0,0,2]=4 306 B7R0.1 CCCNCCC#N PH017151 [1,1,0,0,0,0|1,0,1]=4 307 B7R0.1 CCCOCCCN CDS000217 [1,1,0,0,0,0|1,0,1]=4 308 B7R0.1 CCOCCCNN PH019429 [1,1,0,0,0,0|2,0,0]=4 309 B7R0.1 CCSCCSCC S347876 [1,1,0,0,0,0|1,0,1]=4 310 B7R0.1 CNCCCCCO PH007838 [1,1,0,0,0,0|1,0,0]=3 311 B7R0.1 CNCCNCCO S522449 [1,1,0,0,0,0|2,0,0]=4 312 B7R0.1 COCC/C=C/CCl S359556 [1,1,0,0,0,0|1,0,1]=4 313 B7R0.1 COCCCCCO PH003271 [1,1,0,0,0,0|1,0,0]=3 314 B7R0.1 COCCOCCN CDS022898 [1,1,0,0,0,0|2,0,0]=4 315 B7R0.1 COCCSCCO PH010752 [1,1,0,0,0,0|2,0,0]=4 316 B7R0.1 N#CCCCCCN PH014777 [1,1,0,0,0,0|1,0,1]=4 317 B7R0.7 C/C=C/C(O)CCC S417386 [1,1,0,0,0,0|0,0,1]=3 318 B7R0.7 C=CCC(O)CCC S350389 [1,1,0,0,0,0|0,0,1]=3 319 B7R0.7 CCCC(C)CC#N PH002982 [1,1,0,0,0,0|1,0,1]=4 320 B7R0.7 CCCC(Cl)CCC S563323 [1,1,0,0,0,0|0,0,1]=3 321 B7R0.7 CCCC(S)CCO CDS001520 [1,1,0,0,0,0|0,0,2]=4 322 B7R0.7 CCCS(=O)CCC S440973 [1,1,0,0,0,0|1,0,1]=4 323 B7R0.7 CCOC(C)CNC CBR01487 [1,1,0,0,0,0|2,0,0]=4 324 B7R0.7 CSCC(O)CSC R227919 [1,1,0,0,0,0|2,0,0]=4 325 B9R0.4 CC(=O)CC(=O)OCCCl PH003373 [0,2,0,0,0,0|1,0,1]=4 326 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [0,2,0,0,0,0|0,0,0]=2 327 B9R0.4 CCCCC(=O)CC(=O)C S839590 [0,2,0,0,0,0|0,0,0]=2 328 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [0,2,0,0,0,0|1,0,0]=3 329 B9R0.4 CCCNC(=O)CC(=O)C R466107 [0,2,0,0,0,0|0,0,1]=3 330 B9R0.4 CCCOC(=O)CC(=O)C CDS000562 [0,2,0,0,0,0|0,0,1]=3 331 B9R0.6 CCCC(O)C(C)C(C)O S405051 [0,2,0,0,0,0|0,0,2]=4 332 B9R0.14 CC(=O)OC(CCl)CCCl S535990 [0,2,0,0,0,0|2,0,0]=4 333 B9R0.14 CCCC(CC)NC(=O)N S502553 [0,2,0,0,0,0|2,0,0]=4 334 B9R0.34 C=CC[C@@H](C)CC(=O)OC PH008011 [0,2,0,0,0,0|0,0,2]=4 335 B9R0.53 C=C(C)CC(O)CC(=C)C S504793 [0,2,0,0,0,0|1,0,1]=4 336 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,2,0,0,0,0|1,0,0]=3 337 B9R0.1 C=C(Br)CCCC(=O)OC T287547 [0,2,0,0,0,0|0,0,2]=4 338 B9R0.1 CC(C)CCOC(=O)CCl S431494 [0,2,0,0,0,0|1,0,0]=3 339 B9R0.1 CC(C)CCOC(=O)CS S570311 [0,2,0,0,0,0|1,0,0]=3 340 B9R0.1 CCC(C)CCCC(C)C S765406 [0,2,0,0,0,0|1,0,1]=4 341 B9R0.1 COC(=O)CSCC(=O)C PH010376 [0,2,0,0,0,0|1,0,1]=4 342 B9R0.1 COC(C)CCOC(=O)C CDS000509 [0,2,0,0,0,0|1,0,0]=3 343 B9R0.1 [C@@H](O)(CO)CCC=C(C)C T232688 [0,2,0,0,0,0|1,0,1]=4 344 B9R0.5 C(=C/C(=O)CCCC#N)\C T270555 [0,2,0,0,0,0|1,0,1]=4 345 B9R0.5 C=CCC(O)CCCCC S417475 [0,2,0,0,0,0|0,0,2]=4 346 B9R0.5 CCCCC/C(=C/C#N)/C PH007331 [0,2,0,0,0,0|1,0,0]=3 347 B9R0.5 CCCCC/C(=C/CO)/I S326747 [0,2,0,0,0,0|1,0,0]=3 348 B9R0.5 CCCCCC(=O)CCC S411825 [0,2,0,0,0,0|0,0,0]=2 349 B9R0.5 CCCCCC(C)CCC S431648 [0,2,0,0,0,0|1,0,1]=4 350 B9R0.5 CCCCCC(C)CCN PH007332 [0,2,0,0,0,0|1,0,1]=4 351 B9R0.5 CCCCNC(=O)CC#N PH010800 [0,2,0,0,0,0|1,0,0]=3 352 B9R0.5 CCCCNC(=O)CCC EME00389 [0,2,0,0,0,0|1,0,0]=3 353 B9R0.5 CCCCNC(=O)CNC CBR01986 [0,2,0,0,0,0|1,0,0]=3 354 B9R0.5 CCCCNC(=O)NCC S802077 [0,2,0,0,0,0|1,0,0]=3 355 B9R0.5 CCCCNC(=O)OCC S406988 [0,2,0,0,0,0|1,0,0]=3 356 B9R0.5 CCNC(=O)NCCCO S804738 [0,2,0,0,0,0|2,0,0]=4 357 B9R0.5 CCNC(=O)NCCOC S804746 [0,2,0,0,0,0|2,0,0]=4 358 B9R0.5 CCOC(=O)CCCCI S677175 [0,2,0,0,0,0|1,0,0]=3 359 B9R0.5 CCOC(=O)CCCCN CDS023812 [0,2,0,0,0,0|1,0,0]=3 360 B9R0.5 CCOC(=O)NCCCBr PH001320 [0,2,0,0,0,0|2,0,0]=4 361 B9R0.5 [C-]#[N+]CCCC(=O)OCC PH015035 [0,2,0,0,0,0|1,0,1]=4 362 B9R0.8 CCCCC(O)C(C)CC S417467 [0,2,0,0,0,0|1,0,1]=4 363 B9R0.24 CCC(C)C#CC(=O)OC T330019 [0,2,0,0,0,0|0,0,2]=4 364 B9R0.24 CNC(=O)CCC(=O)NC S374857 [0,2,0,0,0,0|1,0,1]=4 365 B9R0.24 O=C(CCl)OCC(Br)CBr S556394 [0,2,0,0,0,0|2,0,0]=4 366 B9R0.46 CCCCC#CC(=O)OC PH000094 [0,2,0,0,0,0|0,0,1]=3 367 B9R0.46 CCCCCC/C(=N/O)/C S648302 [0,2,0,0,0,0|0,0,1]=3 368 B9R0.46 CCCCCC[C@@H](C)CBr PH007998 [0,2,0,0,0,0|1,0,1]=4 369 B9R0.46 CCCCCNC(=O)CCl S627690 [0,2,0,0,0,0|0,0,0]=2 370 B9R0.46 CCCCOCC(O)CCl R345563 [0,2,0,0,0,0|0,0,2]=4 371 B9R0.46 CCCCOCC(O)CO PH010017 [0,2,0,0,0,0|0,0,2]=4 372 B9R0.46 COC(=O)CCCCCBr S125334 [0,2,0,0,0,0|0,0,0]=2 373 B9R0.46 COCCCNC(=O)CCl PH017216 [0,2,0,0,0,0|1,0,0]=3 374 B9R0.47 CCCCCC(=O)C(C)C S357944 [0,2,0,0,0,0|0,0,0]=2 375 B9R0.47 CCCCCC(O)C(C)C S431656 [0,2,0,0,0,0|0,0,2]=4 376 B9R0.47 [C@@H](N)(CSCCO)C(=O)O PH010771 [0,2,0,0,0,0|2,0,0]=4 377 B9R0.2 C=C(Cl)CNCCCOC PH008765 [0,2,0,0,0,0|1,0,1]=4 378 B9R0.2 CCCC/C=C/CC(=O)O CDS000466 [0,2,0,0,0,0|1,0,0]=3 379 B9R0.2 CCCCCCCC(C)Br S438758 [0,2,0,0,0,0|1,0,1]=4 380 B9R0.2 CCCNOCCC(=O)C S581321 [0,2,0,0,0,0|0,0,0]=2 381 B9R0.2 COCCCCCC(=O)O CBR00492 [0,2,0,0,0,0|1,0,0]=3 382 B9R0.38 CCCCCCS(=O)(=O)[O-] R426628 [0,2,0,0,0,0|2,0,0]=4 383 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,2,0,0,0,0|1,0,0]=3 384 B9R0.55 CC(=O)NCCNC(=O)C S389382 [0,2,0,0,0,0|1,0,1]=4 385 B9R0.55 O=C([O-])CCCCC(=O)[O-] S566012 [0,2,0,0,0,0|1,0,1]=4 386 B9R0.3 CCCCC(O)C(C)(C)C S416975 [0,2,0,0,0,0|1,0,1]=4 387 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [0,2,0,0,0,0|1,0,1]=4 388 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,2,0,0,0,0|2,0,0]=4 389 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,2,0,0,0,0|2,0,0]=4 390 B9R0.13 C(=C(\CC)/C(=O)C)\CCC S129674 [0,2,0,0,0,0|0,0,2]=4 391 B9R0.13 CCCC/C(=N\O)/C(=O)O PH007213 [0,2,0,0,0,0|1,0,1]=4 392 B9R0.13 CCN(CCCN)C(=O)C PH010126 [0,2,0,0,0,0|2,0,0]=4 393 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,2,0,0,0,0|2,0,0]=4 394 B9R0.51 CCCCC(C)(C)C(=O)O PH000318 [0,2,0,0,0,0|1,0,0]=3 395 B9R0.43 CCC(C=CC(=O)C)CC S361704 [0,2,0,0,0,0|0,0,2]=4 396 B9R0.43 CCC(CC)CCC(C)O S414557 [0,2,0,0,0,0|0,0,2]=4 397 B9R0.64 CCC(C)(O)CCC(C)C S504955 [0,2,0,0,0,0|1,0,1]=4 398 B9R0.56 CC(=O)O[Hg]CC(C)(C)C S881805 [0,2,0,0,0,0|2,0,0]=4 399 B9R0.56 CC(C)(C)SCCC(=O)O PH010949 [0,2,0,0,0,0|2,0,0]=4 400 B9R0.56 CC(C)CCCC(C)(C)O CDS001576 [0,2,0,0,0,0|0,0,2]=4 401 B9R0.56 CN(C)CCCC(C)(C)O PH012656 [0,2,0,0,0,0|2,0,0]=4 402 B9R0.56 CS(=O)(=O)CCCC(=O)O OTV000796 [0,2,0,0,0,0|2,0,0]=4 403 B9R0.56 O=C(O)CCCC(F)(F)F CDS002681 [0,2,0,0,0,0|2,0,0]=4 404 B7R1.2 CC1CCC(N1)C S652032 [1,0,0,1,0,0|1,0,1]=4 405 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|1,0,0]=3 406 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,1,0,0|2,0,0]=4 407 B7R1.2 CC1OC(=O)CS1 PH007278 [1,0,0,1,0,0|2,0,0]=4 408 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [1,0,0,1,0,0|1,0,1]=4 409 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,1,0,0|2,0,0]=4 410 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|2,0,0]=4 411 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|2,0,0]=4 412 B7R1.3 CC1=CCCNC1 PHB00292 [1,0,0,1,0,0|2,0,0]=4 413 B7R1.3 CC1=CCNCC1 CBR01822 [1,0,0,1,0,0|2,0,0]=4 414 B7R1.3 CC1=NCCCN1 PH016717 [1,0,0,1,0,0|2,0,0]=4 415 B7R1.3 CC1=NCCCS1 PH000571 [1,0,0,1,0,0|1,1,0]=4 416 B7R1.3 IC1=CCCCC1 PH008510 [1,0,0,1,0,0|1,0,1]=4 417 B7R1.3 NC1CCCCC1 S512877 [1,0,0,1,0,0|1,0,1]=4 418 B7R1.3 NC1CCCCC1 S669822 [1,0,0,1,0,0|1,0,1]=4 419 B7R1.3 NC1CCCCC1 S926507 [1,0,0,1,0,0|1,0,1]=4 420 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,1,0,0|1,0,0]=3 421 B7R1.3 O=C1COCCN1 T160245 [1,0,0,1,0,0|2,0,0]=4 422 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|2,0,0]=4 423 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,1,0,0|2,0,0]=4 424 B7R1.3 O=C1NCCCN1 S436712 [1,0,0,1,0,0|2,0,0]=4 425 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,1,0,0|2,0,0]=4 426 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,1,0,0|2,0,0]=4 427 B7R1.3 O=S1CCCSC1 S885002 [1,0,0,1,0,0|2,0,0]=4 428 B7R1.3 O=S1CCNCC1 CDS019871 [1,0,0,1,0,0|2,0,0]=4 429 B7R1.12 CC1CC1C(=O)N EME00444 [1,0,0,1,0,0|1,0,0]=3 430 B7R1.17 CC1CCS1(=O)=O T172936 [1,0,0,1,0,0|2,0,0]=4 431 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [1,0,0,1,0,0|2,0,0]=4 432 B7R1.18 CC(O)C1CCC1 CDS021460 [1,0,0,1,0,0|0,0,2]=4 433 B7R1.18 NC(=O)C1CCC1 S680745 [1,0,0,1,0,0|1,0,0]=3 434 B7R1.18 NC(=O)C1CNC1 PHB00032 [1,0,0,1,0,0|2,0,0]=4 435 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|2,0,0]=4 436 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|0,0,0]=2 437 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|1,0,0]=3 438 B7R1.1 BrCC1CCCC1 CDS005521 [1,0,0,1,0,0|1,0,1]=4 439 B7R1.1 CC=C1CCCC1 S431559 [1,0,0,1,0,0|0,0,1]=3 440 B7R1.1 CCC1C=CCC1 S416223 [1,0,0,1,0,0|0,0,1]=3 441 B7R1.1 CNC1CCCC1 CDS004583 [1,0,0,1,0,0|1,0,0]=3 442 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [1,0,0,1,0,0|2,0,0]=4 443 B7R1.1 CN[C@H]1CCNC1 CDS000053 [1,0,0,1,0,0|2,0,0]=4 444 B7R1.1 COC1C=CCC1 S702501 [1,0,0,1,0,0|1,0,1]=4 445 B7R1.1 COC1CCNC1 CDS009205 [1,0,0,1,0,0|2,0,0]=4 446 B7R1.1 ClCC1CCOC1 CDS022549 [1,0,0,1,0,0|2,0,0]=4 447 B7R1.1 NCC1CCCC1 SYX00193 [1,0,0,1,0,0|1,0,1]=4 448 B7R1.1 NCC1CCNC1 CDS009628 [1,0,0,1,0,0|2,0,0]=4 449 B7R1.1 O=CC1CCCO1 CDS005466 [1,0,0,1,0,0|1,0,0]=3 450 B7R1.4 CC1=C(CCC1)Br T256854 [1,0,0,1,0,0|1,0,1]=4 451 B7R1.4 CC1=CCCC1O T295310 [1,0,0,1,0,0|1,0,1]=4 452 B7R1.4 CC1CCCC1C R289701 [1,0,0,1,0,0|0,0,1]=3 453 B7R1.4 CC1CCCC1O CDS001174 [1,0,0,1,0,0|0,0,2]=4 454 B7R1.4 CN1CCNC1=O CDS006142 [1,0,0,1,0,0|2,0,0]=4 455 B7R1.4 NC1CCOC1=O CDS012715 [1,0,0,1,0,0|2,0,0]=4 456 B7R1.4 NC1CCSC1=O S784036 [1,0,0,1,0,0|2,0,0]=4 457 B7R1.4 N[C@H]1CCNC1=O CDS010107 [1,0,0,1,0,0|2,0,0]=4 458 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [1,0,0,1,0,0|2,0,0]=4 459 B7R1.6 NCCC1CCC1 CBR02277 [1,0,0,1,0,0|1,0,1]=4 460 B7R1.6 NNCC1CCC1 PH019044 [1,0,0,1,0,0|2,0,0]=4 461 B7R1.6 O=C=NC1CCC1 CDS019187 [1,0,0,1,0,0|1,0,1]=4 462 B7R1.24 C1CNCCOC1 CDS001609 [1,0,0,1,0,0|2,0,0]=4 463 B7R1.24 C1CNCCSC1 SYX00228 [1,0,0,1,0,0|2,0,0]=4 464 B9R1.7 CCCC1=NNC(=O)C1 PH011118 [0,1,0,1,0,0|1,0,1]=4 465 B9R1.7 CCCN1CCC(C1)N CBR01729 [0,1,0,1,0,0|1,0,1]=4 466 B9R1.13 C=C(Cl)CN1CCCC1 PH012633 [0,1,0,1,0,0|1,0,1]=4 467 B9R1.13 CC(=O)C=C1CCCC1 L170097 [0,1,0,1,0,0|0,0,1]=3 468 B9R1.13 CC(=O)CC1CCCC1 L162353 [0,1,0,1,0,0|0,0,0]=2 469 B9R1.13 CC(=O)CC1OCCO1 S561088 [0,1,0,1,0,0|1,0,0]=3 470 B9R1.13 CC(=O)OC1CCCC1 CDS018837 [0,1,0,1,0,0|0,0,0]=2 471 B9R1.13 CC(C)CC1CCCN1 CDS005695 [0,1,0,1,0,0|1,0,1]=4 472 B9R1.13 CC(N)CN1CCCC1 CBR01743 [0,1,0,1,0,0|1,0,1]=4 473 B9R1.13 CC(O)CN1CCCC1 S370576 [0,1,0,1,0,0|0,0,2]=4 474 B9R1.13 NC(=O)NC1CCCC1 S345148 [0,1,0,1,0,0|1,0,0]=3 475 B9R1.13 O=C(Cl)CC1CCCC1 CDS001438 [0,1,0,1,0,0|1,0,0]=3 476 B9R1.13 O=C(O)C=C1CCCC1 S757934 [0,1,0,1,0,0|1,0,1]=4 477 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [0,1,0,1,0,0|1,0,0]=3 478 B9R1.13 O=C(O)CN1CCCC1 ANV00142 [0,1,0,1,0,0|1,0,0]=3 479 B9R1.13 O=C(O)CN1CCCC1 L481092 [0,1,0,1,0,0|1,0,0]=3 480 B9R1.22 CCC1CC(=O)NN1C PH013333 [0,1,0,1,0,0|2,0,0]=4 481 B9R1.34 CC1CC(=O)CC(C1)C S419052 [0,1,0,1,0,0|0,0,0]=2 482 B9R1.34 C[C@@H]1C[C@@H](C[C@@H](C1)C)O PH019597 [0,1,0,1,0,0|0,0,2]=4 483 B9R1.41 CC(=O)C1=C(CCC1)C R426032 [0,1,0,1,0,0|0,0,1]=3 484 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [0,1,0,1,0,0|2,0,0]=4 485 B9R1.48 CC1=CCCCC(=C1)C T180785 [0,1,0,1,0,0|1,0,1]=4 486 B9R1.48 CC1CN(CCCN1)C CBR00656 [0,1,0,1,0,0|2,0,0]=4 487 B9R1.48 CC1CN(CCCN1)C PH019496 [0,1,0,1,0,0|2,0,0]=4 488 B9R1.66 CC1(CCCC(C1)O)C S480940 [0,1,0,1,0,0|0,0,2]=4 489 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [0,1,0,1,0,0|0,0,1]=3 490 B9R1.1 CCC1CCC(CC1)N CDS002619 [0,1,0,1,0,0|1,0,1]=4 491 B9R1.1 CCC1CCC(CC1)O S504939 [0,1,0,1,0,0|0,0,2]=4 492 B9R1.1 CC[C@H]1CC[C@@H](CC1)O CDS000137 [0,1,0,1,0,0|0,0,2]=4 493 B9R1.1 COC1CC=C(CC1)C T196010 [0,1,0,1,0,0|2,0,0]=4 494 B9R1.1 N#CC1CCC(=O)CC1 CDS023626 [0,1,0,1,0,0|1,0,1]=4 495 B9R1.1 N1CC(CCC1C)CC S361844 [0,1,0,1,0,0|1,0,1]=4 496 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,1,0,1,0,0|1,0,0]=3 497 B9R1.2 C(=O)C1=CC(CCC1)C S895652 [0,1,0,1,0,0|0,0,1]=3 498 B9R1.2 C=CC1CCCC(=O)O1 T220795 [0,1,0,1,0,0|1,0,1]=4 499 B9R1.2 CC1CCCC(C1)CBr CDS021385 [0,1,0,1,0,0|1,0,1]=4 500 B9R1.2 CCC1COCC(=O)N1 CBR01631 [0,1,0,1,0,0|1,0,0]=3 501 B9R1.2 CCN1CCCC(C1)Cl S443654 [0,1,0,1,0,0|1,0,1]=4 502 B9R1.2 CN1CCCC(C1)CBr CBR01438 [0,1,0,1,0,0|2,0,0]=4 503 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,1,0,1,0,0|0,0,2]=4 504 B9R1.3 CC1=C(CCCC1=O)Cl S884774 [0,1,0,1,0,0|1,0,1]=4 505 B9R1.3 CC1=C(CCCC1=O)O PH001252 [0,1,0,1,0,0|1,0,1]=4 506 B9R1.3 CC1=CCCC(C1=O)C T297577 [0,1,0,1,0,0|0,0,1]=3 507 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,1,0,1,0,0|0,0,0]=2 508 B9R1.3 CC1CCCC(C1C)N PH010573 [0,1,0,1,0,0|1,0,1]=4 509 B9R1.3 CC1CCCC(C1N)C PH016106 [0,1,0,1,0,0|1,0,1]=4 510 B9R1.3 CC1NCCN(C1=O)C CBR01897 [0,1,0,1,0,0|2,0,0]=4 511 B9R1.3 CC1NCCN(C1=O)C CDS012281 [0,1,0,1,0,0|2,0,0]=4 512 B9R1.3 O=C1CCCC(=O)C1Br PH009749 [0,1,0,1,0,0|1,0,1]=4 513 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,1,0,1,0,0|1,0,0]=3 514 B9R1.5 O=C1CCCCCC1=O PH003588 [0,1,0,1,0,0|0,0,1]=3 515 B9R1.5 O[C@@H]1CCCCC[C@H]1O S435201 [0,1,0,1,0,0|0,0,2]=4 516 B9R1.11 CCC(=O)C1=CCCC1 T246662 [0,1,0,1,0,0|0,0,2]=4 517 B9R1.11 CCC(=O)C1CCOC1 CDS024301 [0,1,0,1,0,0|1,0,0]=3 518 B9R1.11 CNC(=O)C1CCCN1 CDS023077 [0,1,0,1,0,0|1,0,0]=3 519 B9R1.11 COC(=O)C1CCCN1 CDS003215 [0,1,0,1,0,0|1,0,0]=3 520 B9R1.11 COC(=O)C1CCCN1 CDS004943 [0,1,0,1,0,0|1,0,0]=3 521 B9R1.11 COC(=O)[C@@H]1CCOC1 PHB00042 [0,1,0,1,0,0|1,0,0]=3 522 B9R1.11 NNC(=O)C1CCCC1 CDS005918 [0,1,0,1,0,0|1,0,0]=3 523 B9R1.11 NNC(=O)C1CCCO1 CDS015210 [0,1,0,1,0,0|2,0,0]=4 524 B9R1.11 O=C(CCl)N1CCCC1 OTV000117 [0,1,0,1,0,0|1,0,0]=3 525 B9R1.49 C=C1CCCC(CC1)C T170666 [0,1,0,1,0,0|1,0,0]=3 526 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,1,0,1,0,0|1,0,0]=3 527 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,1,0,1,0,0|2,0,0]=4 528 B9R1.49 ClC1CCCC(CC1)Cl T170011 [0,1,0,1,0,0|1,0,1]=4 529 B9R1.50 BrC1CCCCCCC1 PH011377 [0,1,0,1,0,0|1,0,1]=4 530 B9R1.50 O=C1CC=CCCOC1 T168858 [0,1,0,1,0,0|0,0,2]=4 531 B9R1.50 OC1CCCCCOC1 T168815 [0,1,0,1,0,0|0,0,2]=4 532 B9R1.88 C=CC1CC1C(=O)NC T199583 [0,1,0,1,0,0|0,0,2]=4 533 B9R1.88 C=CC1CC1C(=O)NC T199591 [0,1,0,1,0,0|0,0,2]=4 534 B9R1.89 C(=O)N1CCCCCC1 S430455 [0,1,0,1,0,0|1,0,0]=3 535 B9R1.89 CNC1CCCCCC1 CBR00882 [0,1,0,1,0,0|1,0,1]=4 536 B9R1.89 O=CC1CCCCCC1 PH015086 [0,1,0,1,0,0|0,0,1]=3 537 B9R1.118 CCC1(CCCCC1)O S408468 [0,1,0,1,0,0|0,0,2]=4 538 B9R1.118 CC[N+]1(CCCCC1)C S301434 [0,1,0,1,0,0|2,0,0]=4 539 B9R1.132 COC1CCC(=C1Br)C T272337 [0,1,0,1,0,0|2,0,0]=4 540 B9R1.6 CC(=O)C1CCCCC1 PH000084 [0,1,0,1,0,0|0,0,0]=2 541 B9R1.6 CC(=O)C1CCCNC1 CBR02306 [0,1,0,1,0,0|0,0,0]=2 542 B9R1.6 CC(C)C1CCCCN1 PH003734 [0,1,0,1,0,0|1,0,1]=4 543 B9R1.6 CC(C)C1CCNCC1 CDS000108 [0,1,0,1,0,0|1,0,1]=4 544 B9R1.6 CN(C)C1CCNCC1 CDS003977 [0,1,0,1,0,0|2,0,0]=4 545 B9R1.6 N1CCC(CC1)N(C)C S346675 [0,1,0,1,0,0|2,0,0]=4 546 B9R1.6 N=C(N)N1CCCCC1 CDS014887 [0,1,0,1,0,0|2,0,0]=4 547 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [0,1,0,1,0,0|1,0,0]=3 548 B9R1.6 NC(=O)N1CCNCC1 CDS002866 [0,1,0,1,0,0|2,0,0]=4 549 B9R1.6 NC(=S)C1CCNCC1 CBR01740 [0,1,0,1,0,0|1,1,0]=4 550 B9R1.6 O=C(Cl)C1CC=CCC1 PH015122 [0,1,0,1,0,0|1,0,1]=4 551 B9R1.6 O=C(Cl)C1CCOCC1 CDS016614 [0,1,0,1,0,0|1,0,0]=3 552 B9R1.6 O=C(Cl)C1CCOCC1 SYX00374 [0,1,0,1,0,0|1,0,0]=3 553 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [0,1,0,1,0,0|1,0,0]=3 554 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [0,1,0,1,0,0|1,0,0]=3 555 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [0,1,0,1,0,0|2,0,0]=4 556 B9R1.6 O=C(O)C1CNCCN1 PH011527 [0,1,0,1,0,0|2,0,0]=4 557 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [0,1,0,1,0,0|2,0,0]=4 558 B9R1.24 C[C@@]1(CCC[C@H]1CO)N BBO000380 [0,1,0,1,0,0|1,0,1]=4 559 B9R1.40 CC1(CCCCC1O)O S352799 [0,1,0,1,0,0|0,0,2]=4 560 B9R1.40 O=S1(=O)CCCCC1Cl T166502 [0,1,0,1,0,0|2,0,0]=4 561 B9R1.148 CC1(CCCCCC1)O S411949 [0,1,0,1,0,0|0,0,2]=4 562 B9R1.23 CN1CC(CC1=O)CN CBR00012 [0,1,0,1,0,0|2,0,0]=4 563 B9R1.35 CC(=O)N1CCC(C1)O CDS023189 [0,1,0,1,0,0|1,0,0]=3 564 B9R1.35 CC(=O)N1CC[C@@H](C1)O CDS023190 [0,1,0,1,0,0|1,0,0]=3 565 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,1,0,1,0,0|1,0,0]=3 566 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,1,0,1,0,0|2,0,0]=4 567 B9R1.69 CC1CC(CCC1O)O PH007017 [0,1,0,1,0,0|0,0,2]=4 568 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,1,0,1,0,0|1,0,1]=4 569 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,1,0,1,0,0|1,0,0]=3 570 B9R1.163 CC1(CCCC1)C(=O)N S11585 [0,1,0,1,0,0|1,0,0]=3 571 B9R1.163 O=C(O)C1(CCCC1)O CBR00072 [0,1,0,1,0,0|1,0,0]=3 572 B9R1.163 O=C(O)C1(CCSC1)O PH001084 [0,1,0,1,0,0|2,0,0]=4 573 B9R1.10 NC1CCS(=O)(=O)CC1 CDS015587 [0,1,0,1,0,0|2,0,0]=4 574 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,1,0,1,0,0|2,0,0]=4 575 B9R1.133 CNC1CCS(=O)(=O)C1 R523976 [0,1,0,1,0,0|2,0,0]=4 576 B9R1.133 COC1CCS(=O)(=O)C1 PH003012 [0,1,0,1,0,0|2,0,0]=4 577 B9R1.133 O=S1(=O)CCC(C1)CO CBR01811 [0,1,0,1,0,0|2,0,0]=4 578 B9R1.115 O=S(=O)(Cl)CCC1CC1 CDS023944 [0,1,0,1,0,0|2,0,0]=4 579 B9R2.20 O=C1C=CC2C1CC2 T178160 [0,0,0,2,0,0|0,0,2]=4 580 B9R2.20 [C@H]12CCC(=O)[C@H]1CC2 T177652 [0,0,0,2,0,0|0,0,0]=2 581 B9R2.39 C=C1CC2CCC1C2 R229288 [0,0,0,2,0,0|1,0,0]=3 582 B9R2.39 O=C1CC2C=CC1C2 T227005 [0,0,0,2,0,0|0,0,2]=4 583 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,2,0,0|0,0,2]=4 584 B9R2.109 O=C1CCCC2C1C2 T179566 [0,0,0,2,0,0|0,0,0]=2 585 B9R2.7 [C@H]12CCC[C@H]1C(=O)N2 T191981 [0,0,0,2,0,0|1,0,0]=3 586 B9R2.138 O=C1CC2(C1)CSC2 PHB00176 [0,0,0,2,0,0|1,0,0]=3 587 B9R2.123 C1(C2C1CCCC2)C T180793 [0,0,0,2,0,0|1,0,1]=4