0 B5R0.1 C=C(C)CSC S866024 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.1 C=COC(=O)C S458201 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CC(=O)/C=C\N S312274 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 CC(=O)CCN OTV000740 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.1 CC(C)CCCl S564524 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CCNC(=N)N PH018983 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.1 CCOC(=S)N PH003667 [0,0,0,0,0,0|1,1,0]=2 7 B5R0.1 CCOC(=S)[S-] R464988 [0,0,0,0,0,0|2,1,0]=3 8 B5R0.1 CCOC(=S)[S-] R533475 [0,0,0,0,0,0|2,1,0]=3 9 B5R0.1 CN(C)CCBr PH011840 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.1 CN(C)CCO S573124 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.1 CNCC(=O)C CBR02406 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.1 CNCC(C)C CDS000422 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 COCC(=N)N CBR01671 [0,0,0,0,0,0|2,0,0]=2 14 B5R0.1 COCC(=O)N S371874 [0,0,0,0,0,0|1,0,0]=1 15 B5R0.1 COC[C@@H](C)N CDS023796 [0,0,0,0,0,0|2,0,1]=3 16 B5R0.1 COC[C@H](C)N CDS001149 [0,0,0,0,0,0|2,0,1]=3 17 B5R0.1 CONC(=O)N S802999 [0,0,0,0,0,0|2,0,0]=2 18 B5R0.1 CSCC(=N)N OTV000870 [0,0,0,0,0,0|2,0,0]=2 19 B5R0.1 N=C(N)CCO PH014361 [0,0,0,0,0,0|2,0,0]=2 20 B5R0.1 NCCC(=O)N CDS000027 [0,0,0,0,0,0|1,0,0]=1 21 B5R0.1 O=C(O)/C=C/Cl R426903 [0,0,0,0,0,0|2,0,2]=4 22 B5R0.1 O=C(O)/C=C\I PH010791 [0,0,0,0,0,0|2,0,2]=4 23 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,0,0,0,0,0|3,0,0]=3 24 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,0,0,0,0,0|2,0,2]=4 25 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 CCB(O)O CDS003542 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,0,0]=2 31 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|0,1,0]=2 32 B4R0.1 CNC(=O)Cl CDS009330 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.2 C#CCON SYX00221 [1,0,0,0,0,0|1,0,2]=4 37 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|0,0,2]=3 39 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.2 CNCC#N CDS000167 [1,0,0,0,0,0|1,0,2]=4 41 B4R0.2 CNCC#N S570885 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.2 N#CCCI PH007185 [1,0,0,0,0,0|1,0,2]=4 43 B4R0.2 N#CCCN CDS007521 [1,0,0,0,0,0|1,0,2]=4 44 B4R0.2 N#CCCS OTV000794 [1,0,0,0,0,0|1,0,2]=4 45 B4R0.2 NCCCF CDS007794 [1,0,0,0,0,0|1,0,1]=3 46 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.2 OCCCF CDS002969 [1,0,0,0,0,0|1,0,2]=4 48 B4R0.2 SCCCN OTV000791 [1,0,0,0,0,0|1,0,1]=3 49 B6R0.1 C=C(CO)CCO T293814 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.1 CC/C=C(\C)/CC R289574 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.1 CC/C=C(\C)/CC R289582 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|1,0,2]=4 53 B6R0.1 CCC(=O)COC CDS024044 [0,1,0,0,0,0|2,0,0]=3 54 B6R0.1 CCC(=O)OCS PH000959 [0,1,0,0,0,0|3,0,0]=4 55 B6R0.1 CCCC(C)NC PH018184 [0,1,0,0,0,0|1,0,1]=3 56 B6R0.1 CCCC(N)CC CBR01120 [0,1,0,0,0,0|1,0,1]=3 57 B6R0.1 CCNC(=O)CBr CBR01984 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.1 CCNC(=O)CCl TMT00299 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.1 CCOC(=O)NC PH010865 [0,1,0,0,0,0|1,0,0]=2 60 B6R0.1 CCOC(=O)N[O-] S859273 [0,1,0,0,0,0|1,0,0]=2 61 B6R0.1 CCOC(=S)S[TlH2] S828327 [0,1,0,0,0,0|2,1,0]=4 62 B6R0.1 CCSC(=N)NN R163066 [0,1,0,0,0,0|2,0,0]=3 63 B6R0.1 CCSC(=O)CC CDS001498 [0,1,0,0,0,0|2,0,0]=3 64 B6R0.1 CC[C@H](N)COC PH019017 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.1 CNC(C)CCO CBR02003 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.1 CNCC(=O)NC CBR00235 [0,1,0,0,0,0|1,0,0]=2 67 B6R0.1 CNCC(=O)OC PH006931 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.1 COCC(O)CN CDS009718 [0,1,0,0,0,0|1,0,2]=4 69 B6R0.1 N/C(=N\O)/CCO CBR01465 [0,1,0,0,0,0|1,0,1]=3 70 B6R0.1 [Li]OC(=O)CCC S813958 [0,1,0,0,0,0|1,0,0]=2 71 B6R0.2 C=C(C)CC(C)C R289256 [0,1,0,0,0,0|2,0,0]=3 72 B6R0.2 CC(=CC(C)C)C R289302 [0,1,0,0,0,0|2,0,1]=4 73 B6R0.2 CC(=N)CC(=O)C S366234 [0,1,0,0,0,0|1,0,1]=3 74 B6R0.2 CC(=O)NC(C)C S378992 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.2 CC(=O)SC(=O)C R425621 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.2 CC(=S)CC(=O)N S704164 [0,1,0,0,0,0|0,0,1]=2 77 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,1,0,0,0,0|1,0,0]=2 78 B6R0.2 CC(C)OC(=S)N PH008713 [0,1,0,0,0,0|1,1,0]=3 79 B6R0.2 CC(Cl)CC(=O)O S419621 [0,1,0,0,0,0|1,0,0]=2 80 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,1,0,0,0,0|2,0,0]=3 81 B6R0.2 N=C(N)CC(=N)N S262242 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.2 N=C(N)NC(=O)N S414786 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.2 N=C(N)NC(=O)N S414980 [0,1,0,0,0,0|2,0,1]=4 84 B6R0.2 NC(=O)CC(=O)O S937436 [0,1,0,0,0,0|1,0,1]=3 85 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,1,0,0,0,0|1,0,2]=4 86 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|2,0,0]=3 87 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|2,0,0]=3 88 B6R0.3 CC(N)C(C)CO PH007413 [0,1,0,0,0,0|2,0,1]=4 89 B6R0.3 CCC(C)C(=O)N S799637 [0,1,0,0,0,0|0,0,0]=1 90 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,1,0,0,0,0|2,0,0]=3 91 B6R0.3 CCC(N)C(=O)N S784044 [0,1,0,0,0,0|0,0,0]=1 92 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|1,0,0]=2 93 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,1,0,0,0,0|1,0,0]=2 94 B6R0.3 CNC(C)C(=O)N CBR00065 [0,1,0,0,0,0|1,0,0]=2 95 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.3 N#CC(N)C(=O)N CDS004651 [0,1,0,0,0,0|1,0,1]=3 97 B6R0.3 NCC(N)C(=O)O R278769 [0,1,0,0,0,0|2,0,0]=3 98 B6R0.4 C=C(Br)CCCO T297658 [0,1,0,0,0,0|2,0,0]=3 99 B6R0.4 C=CCNC(=N)N S815497 [0,1,0,0,0,0|1,0,2]=4 100 B6R0.4 C=CCNC(=O)C EME00415 [0,1,0,0,0,0|1,0,2]=4 101 B6R0.4 C=CCOC(=S)N PH008714 [0,1,0,0,0,0|0,1,2]=4 102 B6R0.4 C=CCSC(=N)N PH012122 [0,1,0,0,0,0|1,0,2]=4 103 B6R0.4 CC(=O)NCCCl CDS001220 [0,1,0,0,0,0|2,0,0]=3 104 B6R0.4 CC(=O)OCCS S363049 [0,1,0,0,0,0|2,0,0]=3 105 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,1,0,0,0,0|1,0,1]=3 106 B6R0.4 CCC#CC(=O)C CDS000006 [0,1,0,0,0,0|1,0,1]=3 107 B6R0.4 CCCC=C(C)C S419117 [0,1,0,0,0,0|2,0,0]=3 108 B6R0.4 CCCCC(=N)N PH017352 [0,1,0,0,0,0|1,0,0]=2 109 B6R0.4 CCCCC(=S)N PH000512 [0,1,0,0,0,0|0,1,0]=2 110 B6R0.4 CCCNC(=N)N L254797 [0,1,0,0,0,0|1,0,0]=2 111 B6R0.4 CCCSC(=O)C CDS000298 [0,1,0,0,0,0|1,0,0]=2 112 B6R0.4 CCCSC(C)C S570702 [0,1,0,0,0,0|2,0,1]=4 113 B6R0.4 CCNCC(=O)N S877379 [0,1,0,0,0,0|0,0,0]=1 114 B6R0.4 CCNCC(=O)N S986194 [0,1,0,0,0,0|0,0,0]=1 115 B6R0.4 CCSCC(=O)C S614262 [0,1,0,0,0,0|1,0,0]=2 116 B6R0.4 CNCCC(=O)O CDS013939 [0,1,0,0,0,0|1,0,0]=2 117 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,1,0,0,0,0|2,0,1]=4 118 B6R0.4 COCCC(=N)N CBR01198 [0,1,0,0,0,0|1,0,0]=2 119 B6R0.4 CSCCC(=O)Cl CDS000414 [0,1,0,0,0,0|1,0,0]=2 120 B6R0.4 CSCCC(C)C S351520 [0,1,0,0,0,0|2,0,1]=4 121 B6R0.4 N#CCCC(=O)O CDS009069 [0,1,0,0,0,0|1,0,1]=3 122 B6R0.4 NC(=O)CCCCl OTV000845 [0,1,0,0,0,0|0,0,0]=1 123 B6R0.4 NC(=O)NCCCl CDS000493 [0,1,0,0,0,0|1,0,0]=2 124 B6R0.4 NCCNC(=S)S S357634 [0,1,0,0,0,0|2,1,0]=4 125 B6R0.4 O=C(O)CCCS CDS004545 [0,1,0,0,0,0|1,0,0]=2 126 B6R0.5 CCCS(=O)(=O)[S-] S47857 [0,1,0,0,0,0|2,0,0]=3 127 B6R0.5 CCNS(=O)(=O)Cl CDS007313 [0,1,0,0,0,0|3,0,0]=4 128 B6R0.5 CCNS(=O)(=O)[O-] R464244 [0,1,0,0,0,0|3,0,0]=4 129 B6R0.5 COCC(C)(C)N CBR00858 [0,1,0,0,0,0|2,0,1]=4 130 B6R0.5 CS(=O)(=O)CCN CDS005167 [0,1,0,0,0,0|3,0,0]=4 131 B6R0.5 O=S(=O)(Cl)CCBr PH016099 [0,1,0,0,0,0|3,0,0]=4 132 B6R0.5 O=S(=O)([O-])CCO CDS003508 [0,1,0,0,0,0|3,0,0]=4 133 B6R1.2 CC1NCCS1 CDS001533 [0,0,0,1,0,0|2,0,1]=4 134 B6R1.2 O=C1CC=CC1 CDS003851 [0,0,0,1,0,0|1,0,2]=4 135 B6R1.2 O=C1NC=CN1 CBR02030 [0,0,0,1,0,0|1,0,2]=4 136 B6R1.2 O=C1NCCS1 CDS011623 [0,0,0,1,0,0|1,0,0]=2 137 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,1,0,0|1,0,2]=4 138 B6R1.2 P1(=O)OCCO1 S428957 [0,0,0,1,0,0|3,0,0]=4 139 B6R1.5 CN1CC(C1)N CDS007511 [0,0,0,1,0,0|2,0,1]=4 140 B6R1.5 NC1CC(C1)O CDS022886 [0,0,0,1,0,0|2,0,1]=4 141 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,1,0,0|2,0,0]=3 142 B6R1.8 CCC1CC1N CDS012189 [0,0,0,1,0,0|1,0,1]=3 143 B6R1.9 CC1CC1(C)C R289639 [0,0,0,1,0,0|2,0,1]=4 144 B6R1.10 O=S1(=O)CCC1 S620734 [0,0,0,1,0,0|2,0,0]=3 145 B6R1.11 CC(C)C1CC1 R289612 [0,0,0,1,0,0|2,0,1]=4 146 B6R1.11 CC(N)C1CC1 CDS018130 [0,0,0,1,0,0|1,0,1]=3 147 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,0,0,1,0,0|1,0,1]=3 148 B6R1.11 NC(=O)C1CC1 S455989 [0,0,0,1,0,0|0,0,0]=1 149 B6R1.11 NC(=S)C1CC1 PH011536 [0,0,0,1,0,0|0,1,0]=2 150 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|0,0,2]=4 151 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,1]=3 152 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,1]=4 153 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 154 B3R0.1 N#CCN R288616 [2,0,0,0,0,0|1,0,1]=4 155 B3R0.1 NCCN S573019 [2,0,0,0,0,0|1,0,0]=3 156 B3R0.1 [O-]CC[O-] R647071 [2,0,0,0,0,0|1,0,1]=4 157 B3R0.2 BC(=O)O R277436 [2,0,0,0,0,0|2,0,0]=4 158 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|1,0,0]=3 159 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|1,0,0]=3 160 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,1]=4 161 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|2,0,0]=4 162 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|1,0,0]=3 163 B5R0.3 CCC(C)NN PH019109 [1,1,0,0,0,0|1,0,1]=4 164 B5R0.3 CCC(N)CC TMT00064 [1,1,0,0,0,0|1,0,1]=4 165 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|0,0,2]=4 166 B5R0.3 CNC(=O)CCl OTV000964 [1,1,0,0,0,0|1,0,0]=3 167 B5R0.3 CNC(=O)NN CDS019843 [1,1,0,0,0,0|1,0,0]=3 168 B5R0.3 CSC(=S)NN PH008635 [1,1,0,0,0,0|1,1,0]=4 169 B5R0.4 CCS(=O)(=O)[S-] S47822 [1,1,0,0,0,0|2,0,0]=4 170 B5R0.5 C=C(C)C(=O)C CDS000556 [1,1,0,0,0,0|1,0,1]=4 171 B5R0.5 C=C(C)C(=O)[O-] S457930 [1,1,0,0,0,0|1,0,1]=4 172 B5R0.5 C=C(C)C(=O)[O-] S460389 [1,1,0,0,0,0|1,0,1]=4 173 B5R0.5 C=C(C)C(=O)[O-] S461806 [1,1,0,0,0,0|1,0,1]=4 174 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|2,0,0]=4 175 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|1,0,0]=3 176 B5R0.5 CC(C)C(=N)N CDS015019 [1,1,0,0,0,0|1,0,0]=3 177 B5R0.5 CC(C)C(=S)N PH006913 [1,1,0,0,0,0|0,1,0]=3 178 B5R0.5 CC(O)C(=O)[O-] S933260 [1,1,0,0,0,0|1,0,0]=3 179 B5R0.2 C#CCSCC R436380 [1,1,0,0,0,0|1,0,1]=4 180 B5R0.2 C(=O)CCC=C CDS000721 [1,1,0,0,0,0|0,0,1]=3 181 B5R0.2 C=C=CCCI T230871 [1,1,0,0,0,0|2,0,0]=4 182 B5R0.2 C=CCNCC PH014544 [1,1,0,0,0,0|1,0,0]=3 183 B5R0.2 C=CCSCC S620327 [1,1,0,0,0,0|1,0,0]=3 184 B5R0.2 C=CSCCO PH007226 [1,1,0,0,0,0|2,0,0]=4 185 B5R0.2 CCC/C=N/O S429139 [1,1,0,0,0,0|0,0,1]=3 186 B5R0.2 CCCCSC S447420 [1,1,0,0,0,0|0,1,1]=4 187 B5R0.2 CCCC[Hg]Cl S829617 [1,1,0,0,0,0|1,0,1]=4 188 B5R0.2 CCCNCC CDS000615 [1,1,0,0,0,0|1,0,1]=4 189 B5R0.2 CCCOCC CDS000380 [1,1,0,0,0,0|1,0,1]=4 190 B5R0.2 CCOCCN CDS000379 [1,1,0,0,0,0|0,0,1]=3 191 B5R0.2 CCSCCO PH011451 [1,1,0,0,0,0|0,0,2]=4 192 B5R0.2 CNCCCBr PH013730 [1,1,0,0,0,0|1,0,1]=4 193 B5R0.2 COCCSC S698245 [1,1,0,0,0,0|2,0,0]=4 194 B5R0.2 CSCCC#N T160407 [1,1,0,0,0,0|0,0,2]=4 195 B7R0.2 C=C(CO)CC(C)C T296279 [0,2,0,0,0,0|1,0,1]=4 196 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [0,2,0,0,0,0|2,0,0]=4 197 B7R0.2 C=CC(C)OC(=O)C S413755 [0,2,0,0,0,0|2,0,0]=4 198 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,2,0,0,0,0|2,0,0]=4 199 B7R0.2 CC(C)CC(=O)C#N R260371 [0,2,0,0,0,0|0,0,1]=3 200 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,2,0,0,0,0|0,0,2]=4 201 B7R0.2 CC(C)OC(=O)CS S593931 [0,2,0,0,0,0|2,0,0]=4 202 B7R0.2 CC(C)OC(=O)NF PH009513 [0,2,0,0,0,0|1,0,0]=3 203 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,2,0,0,0,0|2,0,0]=4 204 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,2,0,0,0,0|1,0,0]=3 205 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,2,0,0,0,0|1,0,0]=3 206 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|1,0,0]=3 207 B7R0.2 CN(C)CC(=O)NN CDS000357 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.2 CNC(=O)CC(=N)N CBR01542 [0,2,0,0,0,0|1,0,1]=4 209 B7R0.2 CNC(=O)NC(=O)C S411868 [0,2,0,0,0,0|1,0,1]=4 210 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,2,0,0,0,0|0,0,0]=2 211 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,2,0,0,0,0|1,0,1]=4 212 B7R0.2 COC(=O)CC(C)Cl S559458 [0,2,0,0,0,0|1,0,0]=3 213 B7R0.2 COC(=O)NC(=O)N S876178 [0,2,0,0,0,0|1,0,1]=4 214 B7R0.2 COC(=O)NC(C)C PH006940 [0,2,0,0,0,0|2,0,0]=4 215 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,2,0,0,0,0|0,0,0]=2 216 B7R0.2 NC(=O)NC(=O)CCl PH011412 [0,2,0,0,0,0|1,0,1]=4 217 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,2,0,0,0,0|1,0,0]=3 218 B7R0.2 O=[N+]([O-])CC(Cl)CCl S885096 [0,2,0,0,0,0|2,0,0]=4 219 B7R0.3 C(=O)C(=C)CCCC R425885 [0,2,0,0,0,0|1,0,0]=3 220 B7R0.3 C=C(CC)CCCC CDS000215 [0,2,0,0,0,0|2,0,0]=4 221 B7R0.3 CCC#CC(=O)OC T242845 [0,2,0,0,0,0|1,0,1]=4 222 B7R0.3 CCCCC(N)CC CDS021471 [0,2,0,0,0,0|1,0,1]=4 223 B7R0.3 CCCNC(=O)CCl OTV000047 [0,2,0,0,0,0|1,0,0]=3 224 B7R0.3 CCCNC(=S)NC S512176 [0,2,0,0,0,0|0,1,0]=3 225 B7R0.3 CCCOC(=O)CBr PH011324 [0,2,0,0,0,0|1,0,0]=3 226 B7R0.3 CCCOC(=O)CCl S431443 [0,2,0,0,0,0|1,0,0]=3 227 B7R0.3 CCCOC(=O)CN PH019063 [0,2,0,0,0,0|0,0,0]=2 228 B7R0.3 CCOCC(=O)OC EME00071 [0,2,0,0,0,0|1,0,0]=3 229 B7R0.3 CCSCS(=O)CC S697834 [0,2,0,0,0,0|2,0,0]=4 230 B7R0.3 CNC(=O)OCCCl L163082 [0,2,0,0,0,0|1,0,0]=3 231 B7R0.3 CNC(=O)OCCO S392650 [0,2,0,0,0,0|1,0,0]=3 232 B7R0.3 CNCCC(=O)NC CBR01261 [0,2,0,0,0,0|0,0,0]=2 233 B7R0.3 COC(=O)CCC#N S369640 [0,2,0,0,0,0|1,0,1]=4 234 B7R0.3 COCCC(=O)NN CDS018970 [0,2,0,0,0,0|0,0,0]=2 235 B7R0.3 NCC(Cl)CCCCl PH010492 [0,2,0,0,0,0|1,0,1]=4 236 B7R0.3 NNC(=O)CCCO CDS001562 [0,2,0,0,0,0|0,0,0]=2 237 B7R0.3 NNC(=O)OCCO S749680 [0,2,0,0,0,0|1,0,0]=3 238 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [0,2,0,0,0,0|1,0,1]=4 239 B7R0.5 C=C(CCC)C(C)C R289221 [0,2,0,0,0,0|2,0,0]=4 240 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,2,0,0,0,0|1,0,0]=3 241 B7R0.5 CC(=O)N(C)CCN PH019599 [0,2,0,0,0,0|2,0,0]=4 242 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,2,0,0,0,0|2,0,0]=4 243 B7R0.5 CCCC(=C(C)C)C R289469 [0,2,0,0,0,0|2,0,0]=4 244 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,2,0,0,0,0|0,0,0]=2 245 B7R0.5 CCOC(=O)C(Br)Br PH011431 [0,2,0,0,0,0|2,0,0]=4 246 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,2,0,0,0,0|1,0,0]=3 247 B7R0.5 CCOC(=O)N(C)C PH001938 [0,2,0,0,0,0|1,0,0]=3 248 B7R0.5 CCOC(=O)N(C)N PH007944 [0,2,0,0,0,0|1,0,0]=3 249 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,2,0,0,0,0|1,0,0]=3 250 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,2,0,0,0,0|1,0,0]=3 251 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,2,0,0,0,0|1,0,0]=3 252 B7R0.5 CNCC(=O)N(C)C CDS007544 [0,2,0,0,0,0|1,0,0]=3 253 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,2,0,0,0,0|1,0,0]=3 254 B7R0.5 COCC(=O)C(C)C CDS024045 [0,2,0,0,0,0|2,0,0]=4 255 B7R0.5 CSCC(=O)N(C)C PH007257 [0,2,0,0,0,0|1,0,0]=3 256 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,2,0,0,0,0|1,0,0]=3 257 B7R0.5 NCCC(N)C(=O)O PH018181 [0,2,0,0,0,0|1,0,0]=3 258 B7R0.7 CCC/C(=C/C#N)/C PH010112 [0,2,0,0,0,0|1,0,1]=4 259 B7R0.7 CCCS(=O)CCC S440973 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.7 CCNC(=O)CC#N OTV000131 [0,2,0,0,0,0|1,0,1]=4 261 B7R0.7 CCOC(=O)CCI T255378 [0,2,0,0,0,0|2,0,0]=4 262 B7R0.7 CCOC(=O)CNC PH000310 [0,2,0,0,0,0|1,0,0]=3 263 B7R0.7 CCOC(=O)CNN CDS009912 [0,2,0,0,0,0|1,0,0]=3 264 B7R0.7 CCOC(=O)NNC PH007943 [0,2,0,0,0,0|1,0,0]=3 265 B7R0.7 CCOC(=O)NOC PH005154 [0,2,0,0,0,0|1,0,0]=3 266 B7R0.7 CCSC(=O)SCC S189634 [0,2,0,0,0,0|2,0,0]=4 267 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|1,0,0]=3 268 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [0,2,0,0,0,0|0,0,1]=3 269 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,2,0,0,0,0|2,0,0]=4 270 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,2,0,0,0,0|2,0,0]=4 271 B7R0.10 COC(=O)C(=O)NN PH011621 [0,2,0,0,0,0|1,0,1]=4 272 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,2,0,0,0,0|2,0,0]=4 273 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,2,0,0,0,0|2,0,0]=4 274 B7R0.11 CCCC(Cl)(Cl)C=O PH014411 [0,2,0,0,0,0|1,0,1]=4 275 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,2,0,0,0,0|1,0,0]=3 276 B7R0.9 CC(=O)CC(F)(F)F CDS003132 [0,2,0,0,0,0|2,0,0]=4 277 B7R0.9 CC(C)(C)NC(=S)N PH011066 [0,2,0,0,0,0|1,1,0]=4 278 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,2,0,0,0,0|1,0,1]=4 279 B7R0.9 CC(C)CS(=O)(=O)[S-] S64026 [0,2,0,0,0,0|2,0,0]=4 280 B7R0.9 CS(=O)(=O)CC(=O)N S614475 [0,2,0,0,0,0|1,0,0]=3 281 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,2,0,0,0,0|2,0,0]=4 282 B7R0.9 O=C(Cl)CC(F)(F)F CDS010609 [0,2,0,0,0,0|2,0,0]=4 283 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,2,0,0,0,0|1,0,1]=4 284 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,2,0,0,0,0|1,0,0]=3 285 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,2,0,0,0,0|1,0,0]=3 286 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,2,0,0,0,0|0,0,0]=2 287 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,2,0,0,0,0|2,0,0]=4 288 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,2,0,0,0,0|0,0,0]=2 289 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [0,2,0,0,0,0|2,0,0]=4 290 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [0,2,0,0,0,0|1,0,0]=3 291 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,2,0,0,0,0|1,0,0]=3 292 B7R0.13 COC(C)(C)C(=O)O CDS009439 [0,2,0,0,0,0|2,0,0]=4 293 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [0,2,0,0,0,0|2,0,0]=4 294 B7R0.13 NC(=O)C(Cl)(Cl)CCl S373753 [0,2,0,0,0,0|1,0,0]=3 295 B7R0.14 CCC(C)S(=O)(=O)Cl CDS003418 [0,2,0,0,0,0|2,0,0]=4 296 B7R0.14 CCC(N)P(=O)(O)O R426547 [0,2,0,0,0,0|2,0,0]=4 297 B7R0.15 C=C(C)C(CC)CC R289272 [0,2,0,0,0,0|2,0,0]=4 298 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,2,0,0,0,0|1,0,1]=4 299 B7R0.15 CCC(CC)C(=O)C PH016168 [0,2,0,0,0,0|1,0,0]=3 300 B7R0.15 CCC(CC)C(=O)N S378488 [0,2,0,0,0,0|0,0,0]=2 301 B7R0.15 CCC(NN)C(=O)O PH009006 [0,2,0,0,0,0|1,0,0]=3 302 B7R0.15 CCC(NO)C(=O)O S283789 [0,2,0,0,0,0|1,0,0]=3 303 B7R0.15 CCN(CC)C(=N)N S385425 [0,2,0,0,0,0|2,0,0]=4 304 B7R0.15 CCN(CC)C(=O)[NH-] S586188 [0,2,0,0,0,0|1,0,1]=4 305 B7R0.4 C#CCOCC(=O)C S38874 [0,2,0,0,0,0|1,0,1]=4 306 B7R0.4 C/C(=C\CCCBr)/Br S877557 [0,2,0,0,0,0|2,0,0]=4 307 B7R0.4 C=C(Br)CCCCBr S881252 [0,2,0,0,0,0|2,0,0]=4 308 B7R0.4 C=C=CCCC(=O)O CVT00110 [0,2,0,0,0,0|1,0,1]=4 309 B7R0.4 C=CCCOC(=O)C S510343 [0,2,0,0,0,0|1,0,1]=4 310 B7R0.4 C=CCOCC(=O)O CDS023318 [0,2,0,0,0,0|1,0,1]=4 311 B7R0.4 CC(=O)NCCCO OTV000276 [0,2,0,0,0,0|1,0,0]=3 312 B7R0.4 CC(=O)OCCCS S786683 [0,2,0,0,0,0|1,0,0]=3 313 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,2,0,0,0,0|1,0,0]=3 314 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,2,0,0,0,0|0,0,0]=2 315 B7R0.4 CCCCCC(=N)N CBR01197 [0,2,0,0,0,0|1,0,0]=3 316 B7R0.4 CCCCNC(=O)C CDS013581 [0,2,0,0,0,0|1,0,0]=3 317 B7R0.4 CCCCNC(=S)N S565970 [0,2,0,0,0,0|0,1,0]=3 318 B7R0.4 CCCCSC(=N)N S500534 [0,2,0,0,0,0|1,0,0]=3 319 B7R0.4 CCCCSC(=N)N S557153 [0,2,0,0,0,0|1,0,0]=3 320 B7R0.4 CCO/C=C/C(=O)O CDS016341 [0,2,0,0,0,0|1,0,1]=4 321 B7R0.4 CCOCCC(=N)N PH016244 [0,2,0,0,0,0|1,0,0]=3 322 B7R0.4 CCOCCC(=O)O S448745 [0,2,0,0,0,0|1,0,0]=3 323 B7R0.4 CNCCCC(=O)O PH006886 [0,2,0,0,0,0|1,0,0]=3 324 B7R0.4 COCCCC(=O)O CDS021485 [0,2,0,0,0,0|1,0,0]=3 325 B7R0.4 CSCCCC(=O)O OTV000795 [0,2,0,0,0,0|1,0,0]=3 326 B7R0.4 CSCCOC(=O)C S375721 [0,2,0,0,0,0|1,0,0]=3 327 B7R0.4 N#CCCCC(=O)O CDS007802 [0,2,0,0,0,0|1,0,0]=3 328 B7R0.4 N#CCCSC(=N)N PH012547 [0,2,0,0,0,0|1,0,1]=4 329 B7R0.4 N#CCSCC(=O)O EME00129 [0,2,0,0,0,0|1,0,1]=4 330 B7R0.4 NC(=O)CCCCO S441481 [0,2,0,0,0,0|0,0,0]=2 331 B7R0.4 NC(=O)COCCO S449792 [0,2,0,0,0,0|0,0,0]=2 332 B7R0.4 NCCNCC(=O)O CDS000144 [0,2,0,0,0,0|1,0,0]=3 333 B7R0.4 NCCOCC(=O)O T160229 [0,2,0,0,0,0|1,0,0]=3 334 B7R0.6 C=C(C)COC(=O)N S352055 [0,2,0,0,0,0|0,0,1]=3 335 B7R0.6 C=C(C)CSC(=N)N PH012545 [0,2,0,0,0,0|1,0,1]=4 336 B7R0.6 CC(=NNC(=O)N)C S449784 [0,2,0,0,0,0|1,0,1]=4 337 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,2,0,0,0,0|2,0,0]=4 338 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,2,0,0,0,0|1,0,1]=4 339 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,2,0,0,0,0|1,0,0]=3 340 B7R0.6 CC(C)CCC(=N)N PH014985 [0,2,0,0,0,0|1,0,0]=3 341 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,2,0,0,0,0|1,0,0]=3 342 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,2,0,0,0,0|1,0,1]=4 343 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,2,0,0,0,0|1,0,1]=4 344 B7R0.6 CC(C)COC(=O)N S362840 [0,2,0,0,0,0|0,0,0]=2 345 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,2,0,0,0,0|1,0,0]=3 346 B7R0.6 CN(C)CCC(=N)S PH015242 [0,2,0,0,0,0|0,1,1]=4 347 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,2,0,0,0,0|1,0,0]=3 348 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,2,0,0,0,0|1,0,0]=3 349 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,2,0,0,0,0|2,0,0]=4 350 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,2,0,0,0,0|1,0,0]=3 351 B7R0.6 NC(=O)NCC(=O)O L100056 [0,2,0,0,0,0|1,0,1]=4 352 B7R0.6 O=C(O)CCC(=O)O S427594 [0,2,0,0,0,0|1,0,1]=4 353 B7R0.8 CNCCS(=O)(=O)C CDS005459 [0,2,0,0,0,0|2,0,0]=4 354 B7R0.8 COCCS(=O)(=O)Cl CDS008347 [0,2,0,0,0,0|2,0,0]=4 355 B7R0.8 CS(=O)(=O)CCCN T160539 [0,2,0,0,0,0|2,0,0]=4 356 B7R0.8 O=S(=O)([O-])CCCCl S986429 [0,2,0,0,0,0|2,0,0]=4 357 B7R0.8 O=S(=O)([O-])CCCCl T109665 [0,2,0,0,0,0|2,0,0]=4 358 B7R0.8 O=S(=O)([O-])CCCI S568341 [0,2,0,0,0,0|2,0,0]=4 359 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|2,0,0]=4 360 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|1,0,1]=4 361 B5R1.1 C1=CCNC1 ANV00248 [1,0,0,1,0,0|2,0,0]=4 362 B5R1.1 C1=NNCC1 CDS000117 [1,0,0,1,0,0|1,0,1]=4 363 B7R1.1 CC=C1CCCC1 S431559 [0,1,0,1,0,0|2,0,0]=4 364 B7R1.1 CNC1CCCC1 CDS004583 [0,1,0,1,0,0|1,0,1]=4 365 B7R1.1 COC1=NCCC1 PH000359 [0,1,0,1,0,0|0,0,2]=4 366 B7R1.1 N1CCN=C1NC S897086 [0,1,0,1,0,0|2,0,0]=4 367 B7R1.1 NCC1CCCC1 SYX00193 [0,1,0,1,0,0|1,0,1]=4 368 B7R1.1 O=CC1CCCO1 CDS005466 [0,1,0,1,0,0|1,0,1]=4 369 B7R1.1 OCC1CCCN1 CDS000339 [0,1,0,1,0,0|0,0,2]=4 370 B7R1.2 CC1CCC(N1)C S652032 [0,1,0,1,0,0|1,0,1]=4 371 B7R1.2 CC1CNC(=S)S1 S920002 [0,1,0,1,0,0|1,1,0]=4 372 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,1,0,0|1,0,0]=3 373 B7R1.2 CC1COC(=O)N1 CBR01603 [0,1,0,1,0,0|0,0,0]=2 374 B7R1.2 CC1COS(=O)O1 S409928 [0,1,0,1,0,0|2,0,0]=4 375 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|1,0,0]=3 376 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,1,0,1,0,0|1,0,1]=4 377 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,1,0,1,0,0|0,0,0]=2 378 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,1,0,1,0,0|1,0,1]=4 379 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,1,0,0|1,0,0]=3 380 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,1,0,0|1,0,0]=3 381 B7R1.3 CC1=CCCNC1 PHB00292 [0,1,0,1,0,0|1,0,1]=4 382 B7R1.3 CC1=CCNCC1 CBR01822 [0,1,0,1,0,0|2,0,0]=4 383 B7R1.3 CC1=NCCCN1 PH016717 [0,1,0,1,0,0|1,0,0]=3 384 B7R1.3 CC1=NCCCS1 PH000571 [0,1,0,1,0,0|1,0,1]=4 385 B7R1.3 CC1NCCCS1 T149675 [0,1,0,1,0,0|1,0,1]=4 386 B7R1.3 IC1=CCCCC1 PH008510 [0,1,0,1,0,0|2,0,0]=4 387 B7R1.3 NC1CCCCC1 S512877 [0,1,0,1,0,0|1,0,1]=4 388 B7R1.3 NC1CCCCC1 S669822 [0,1,0,1,0,0|1,0,1]=4 389 B7R1.3 NC1CCCCC1 S926507 [0,1,0,1,0,0|1,0,1]=4 390 B7R1.3 NC1CCCOC1 CDS009128 [0,1,0,1,0,0|0,0,2]=4 391 B7R1.3 NC1CCOCC1 CDS006264 [0,1,0,1,0,0|1,0,1]=4 392 B7R1.3 O=C1CCCNC1 CDS006090 [0,1,0,1,0,0|0,0,0]=2 393 B7R1.3 O=C1COCCN1 T160245 [0,1,0,1,0,0|0,0,0]=2 394 B7R1.3 O=C1COCCO1 PH009771 [0,1,0,1,0,0|1,0,0]=3 395 B7R1.3 O=C1CSC=CN1 OTV000696 [0,1,0,1,0,0|0,0,2]=4 396 B7R1.3 O=C1CSCCN1 PH010392 [0,1,0,1,0,0|0,0,0]=2 397 B7R1.3 O=C1NCCCN1 S436712 [0,1,0,1,0,0|0,0,0]=2 398 B7R1.3 O=C1NCCCO1 CBR00063 [0,1,0,1,0,0|0,0,0]=2 399 B7R1.3 O=C1OCCCO1 S939668 [0,1,0,1,0,0|1,0,0]=3 400 B7R1.3 O=S1CCCSC1 S885002 [0,1,0,1,0,0|2,0,0]=4 401 B7R1.3 O=S1CCNCC1 CDS019871 [0,1,0,1,0,0|2,0,0]=4 402 B7R1.4 CC1=C(CCC1)Br T256854 [0,1,0,1,0,0|2,0,0]=4 403 B7R1.4 CC1=CCCC1O T295310 [0,1,0,1,0,0|2,0,0]=4 404 B7R1.4 CN1CCN=C1N S897663 [0,1,0,1,0,0|2,0,0]=4 405 B7R1.4 CN1CCNC1=O CDS006142 [0,1,0,1,0,0|1,0,0]=3 406 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|1,0,0]=3 407 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|1,0,0]=3 408 B7R1.4 NN1CCOC1=O S462624 [0,1,0,1,0,0|1,0,0]=3 409 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,1,0,1,0,0|0,0,0]=2 410 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|0,0,0]=2 411 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,1,0,1,0,0|2,0,0]=4 412 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|0,0,0]=2 413 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|0,0,0]=2 414 B7R1.21 CCCC1(CC1)N CBR00865 [0,1,0,1,0,0|1,0,1]=4 415 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,1,0,1,0,0|1,0,0]=3 416 B7R1.22 CCC(N)C1CC1 CBR01739 [0,1,0,1,0,0|1,0,1]=4 417 B7R1.22 CNC(=O)C1CC1 S261831 [0,1,0,1,0,0|0,0,0]=2 418 B7R1.22 COC(=O)N1CC1 T175501 [0,1,0,1,0,0|2,0,0]=4 419 B7R1.22 NNC(=O)C1CC1 PH010669 [0,1,0,1,0,0|0,0,0]=2 420 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,1,0,1,0,0|1,0,0]=3 421 B7R1.12 CC1CC1C(=O)N EME00444 [0,1,0,1,0,0|0,0,0]=2 422 B7R1.16 O=S1(=O)CC(C1)Cl SYX00116 [0,1,0,1,0,0|2,0,0]=4 423 B7R1.20 CC(=O)CC1CC1 PH014420 [0,1,0,1,0,0|1,0,0]=3 424 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,1,0,1,0,0|1,0,0]=3 425 B7R1.17 CC1CCS1(=O)=O T172936 [0,1,0,1,0,0|2,0,0]=4 426 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [0,1,0,1,0,0|2,0,0]=4 427 B7R1.18 NC(=O)C1CCC1 S680745 [0,1,0,1,0,0|0,0,0]=2 428 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,1,0,1,0,0|0,0,0]=2 429 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,1,0,1,0,0|1,0,0]=3 430 B7R1.14 CC1(CCCN1)C CDS009329 [0,1,0,1,0,0|1,0,1]=4 431 B7R1.14 O=S1(=O)CCNC1 CDS008503 [0,1,0,1,0,0|2,0,0]=4