0 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,0,0,0,0,0|2,0,2]=4 3 B6R0.3 CC(CN)C(=O)O CDS014136 [0,0,0,0,0,0|1,0,0]=1 4 B6R0.3 CC(CS)C(=O)O CDS000283 [0,0,0,0,0,0|1,0,0]=1 5 B6R0.3 CC(N)C(C)CO PH007413 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.3 CC(O)C(C)CO S309524 [0,0,0,0,0,0|2,0,1]=3 7 B6R0.3 CCC(C)C(=O)N S799637 [0,0,0,0,0,0|1,0,0]=1 8 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,0,0,0,0,0|1,0,1]=2 9 B6R0.3 CCC(N)C(=O)N S784044 [0,0,0,0,0,0|2,0,0]=2 10 B6R0.3 CCC(O)C(=O)O CDS000492 [0,0,0,0,0,0|1,0,0]=1 11 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,0,0,0,0,0|1,0,1]=2 12 B6R0.3 CNC(C)C(=O)N CBR00065 [0,0,0,0,0,0|2,0,0]=2 13 B6R0.3 CNC(C)C(C)C CBR00876 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,0,0,0,0,0|1,0,0]=1 15 B6R0.3 C[C@@H](CO)N(C)C T260711 [0,0,0,0,0,0|4,0,0]=4 16 B6R0.3 N#CC(N)C(=O)N CDS004651 [0,0,0,0,0,0|3,0,1]=4 17 B6R0.3 NCC(N)C(=O)O R278769 [0,0,0,0,0,0|2,0,0]=2 18 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,0,0,0,0,0|3,0,1]=4 19 B5R0.1 C=C(C)CSC S866024 [1,0,0,0,0,0|3,0,0]=4 20 B5R0.1 CC(=O)CCN OTV000740 [1,0,0,0,0,0|2,0,0]=3 21 B5R0.1 CCNC(=N)N PH018983 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.1 CCOC(=S)N PH003667 [1,0,0,0,0,0|2,1,0]=4 23 B5R0.1 CCOC(=S)[S-] R464988 [1,0,0,0,0,0|1,2,0]=4 24 B5R0.1 CCOC(=S)[S-] R533475 [1,0,0,0,0,0|1,2,0]=4 25 B5R0.1 CNCC(=O)C CBR02406 [1,0,0,0,0,0|2,0,0]=3 26 B5R0.1 COCC(=N)N CBR01671 [1,0,0,0,0,0|3,0,0]=4 27 B5R0.1 COCC(=O)N S371874 [1,0,0,0,0,0|2,0,0]=3 28 B5R0.1 CONC(=O)N S802999 [1,0,0,0,0,0|3,0,0]=4 29 B5R0.1 CSCC(=N)N OTV000870 [1,0,0,0,0,0|3,0,0]=4 30 B5R0.1 N=C(N)CCO PH014361 [1,0,0,0,0,0|3,0,0]=4 31 B5R0.1 NCCC(=O)N CDS000027 [1,0,0,0,0,0|2,0,0]=3 32 B5R0.1 O=C(O)/C=C/Cl R426903 [1,0,0,0,0,0|1,0,2]=4 33 B5R0.1 O=C(O)/C=C\I PH010791 [1,0,0,0,0,0|1,0,2]=4 34 B5R0.1 O=C(O)C[Hg]Cl S881910 [1,0,0,0,0,0|2,0,0]=3 35 B5R0.3 C(=O)C(S)CO S612626 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.3 C/C(=C\Br)/CO S881295 [1,0,0,0,0,0|2,0,1]=4 37 B5R0.3 C/C(=N\O)/CS R262161 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.3 C=CC(C)C#N PH011344 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.3 C=CC(O)CBr TMT00686 [1,0,0,0,0,0|3,0,0]=4 40 B5R0.3 CC(CN)CO CDS010871 [1,0,0,0,0,0|1,0,1]=3 41 B5R0.3 CCC(=O)CO R277614 [1,0,0,0,0,0|1,0,2]=4 42 B5R0.3 CCC(C)NN PH019109 [1,0,0,0,0,0|2,0,0]=3 43 B5R0.3 CCC(N)CC TMT00064 [1,0,0,0,0,0|2,0,1]=4 44 B5R0.3 CCC(O)CBr PH018186 [1,0,0,0,0,0|2,0,1]=4 45 B5R0.3 CCC(O)CN CDS000624 [1,0,0,0,0,0|2,0,1]=4 46 B5R0.5 C=C(C)C(=O)C CDS000556 [1,0,0,0,0,0|1,0,2]=4 47 B5R0.5 C=C(C)C(=O)[O-] S457930 [1,0,0,0,0,0|0,0,3]=4 48 B5R0.5 C=C(C)C(=O)[O-] S460389 [1,0,0,0,0,0|0,0,3]=4 49 B5R0.5 C=C(C)C(=O)[O-] S461806 [1,0,0,0,0,0|0,0,3]=4 50 B5R0.5 C=C(C)C(C)O T277479 [1,0,0,0,0,0|3,0,0]=4 51 B5R0.5 CC(=O)C(C)F CDS002853 [1,0,0,0,0,0|2,0,0]=3 52 B5R0.5 CC(=S)N(C)C S622877 [1,0,0,0,0,0|2,1,0]=4 53 B5R0.5 CC(C)C(=N)N CDS015019 [1,0,0,0,0,0|2,0,0]=3 54 B5R0.5 CC(C)C(=S)N PH006913 [1,0,0,0,0,0|1,1,0]=3 55 B5R0.5 CC(O)C(=O)[O-] S933260 [1,0,0,0,0,0|1,0,1]=3 56 B5R0.5 O=C(O)C(=O)O S647829 [1,0,0,0,0,0|2,0,1]=4 57 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [0,1,0,0,0,0|1,0,1]=3 58 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,1,0,0,0,0|1,0,1]=3 59 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,1,0,0,0,0|2,0,0]=3 60 B7R0.5 CC(=O)N(C)CCN PH019599 [0,1,0,0,0,0|2,0,0]=3 61 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,1,0,0,0,0|2,0,0]=3 62 B7R0.5 CC(CCN)N(C)C CBR00152 [0,1,0,0,0,0|3,0,0]=4 63 B7R0.5 CC(CCO)N(C)C CBR00155 [0,1,0,0,0,0|3,0,0]=4 64 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,1,0,0,0,0|1,0,1]=3 65 B7R0.5 CCCC(=C(C)C)C R289469 [0,1,0,0,0,0|2,0,1]=4 66 B7R0.5 CCCC(C)C(C)O S433373 [0,1,0,0,0,0|1,0,1]=3 67 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,1,0,0,0,0|1,0,0]=2 68 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,1,0,0,0,0|0,0,0]=1 69 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,1,0,0,0,0|0,0,0]=1 70 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,1,0,0,0,0|0,0,0]=1 71 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,1,0,0,0,0|0,0,2]=3 72 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,1,0,0,0,0|0,0,0]=1 73 B7R0.5 NCCC(N)C(=O)O PH018181 [0,1,0,0,0,0|1,0,0]=2 74 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,1,0,0,0,0|0,0,2]=3 75 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,1,0,0,0,0|2,0,0]=3 76 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [0,1,0,0,0,0|1,0,0]=2 77 B7R0.10 CCN(C)C(C)CO CBR01495 [0,1,0,0,0,0|2,0,1]=4 78 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,1,0,0,0,0|1,0,0]=2 79 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,1,0,0,0,0|1,0,0]=2 80 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,1,0,0,0,0|2,0,0]=3 81 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,1,0,0,0,0|2,0,0]=3 82 B7R0.13 C=C(C)C(C)(C)CO S988618 [0,1,0,0,0,0|3,0,0]=4 83 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [0,1,0,0,0,0|1,0,0]=2 84 B7R0.13 CC(C)(C#N)C(=O)O CDS015871 [0,1,0,0,0,0|1,0,1]=3 85 B7R0.13 CC(O)C(C)(C)CO S368474 [0,1,0,0,0,0|2,0,1]=4 86 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [0,1,0,0,0,0|1,0,0]=2 87 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,1,0,0,0,0|1,0,0]=2 88 B7R0.13 COC(C)(C)C(=O)O CDS009439 [0,1,0,0,0,0|1,0,0]=2 89 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [0,1,0,0,0,0|1,0,0]=2 90 B7R0.13 NC(=O)C(Cl)(Cl)CCl S373753 [0,1,0,0,0,0|3,0,0]=4 91 B7R0.14 CCC(C)S(=O)(=O)Cl CDS003418 [0,1,0,0,0,0|1,0,1]=3 92 B7R0.14 CCC(N)P(=O)(O)O R426547 [0,1,0,0,0,0|2,0,0]=3 93 B7R0.15 C=C(C)C(CC)CC R289272 [0,1,0,0,0,0|2,0,0]=3 94 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,1,0,0,0,0|1,0,1]=3 95 B7R0.15 CCC(CC)C(=O)C PH016168 [0,1,0,0,0,0|1,0,0]=2 96 B7R0.15 CCC(CC)C(=O)N S378488 [0,1,0,0,0,0|1,0,0]=2 97 B7R0.15 CCC(CC)C(C)O S361860 [0,1,0,0,0,0|1,0,1]=3 98 B7R0.15 CCC(CN)N(C)C CBR00285 [0,1,0,0,0,0|3,0,0]=4 99 B7R0.15 CCC(NN)C(=O)O PH009006 [0,1,0,0,0,0|1,0,0]=2 100 B7R0.15 CCC(NO)C(=O)O S283789 [0,1,0,0,0,0|1,0,0]=2 101 B7R0.15 CCN(CC)C(=N)N S385425 [0,1,0,0,0,0|3,0,0]=4 102 B7R0.15 CCN(CC)C(=O)[NH-] S586188 [0,1,0,0,0,0|2,0,0]=3 103 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,0,0|1,0,1]=3 104 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,1,0,0,0,0|2,0,1]=4 105 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,1,0,0,0,0|1,0,0]=2 106 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,0,0|1,0,0]=2 107 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,1,0,0,0,0|2,0,0]=3 108 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,1,0,0,0,0|2,0,1]=4 109 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,1,0,0,0,0|2,0,1]=4 110 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,1,0,0,0,0|2,0,0]=3 111 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,1,0,0,0,0|2,0,0]=3 112 B7R1.4 CC1=C(CCC1)Br T256854 [0,0,0,1,0,0|2,0,1]=4 113 B7R1.4 CC1=CCCC1O T295310 [0,0,0,1,0,0|3,0,0]=4 114 B7R1.4 CC1CCCC1C R289701 [0,0,0,1,0,0|2,0,1]=4 115 B7R1.4 CC1CCCC1O CDS001174 [0,0,0,1,0,0|1,0,1]=3 116 B7R1.4 CC1OCOC1C T332674 [0,0,0,1,0,0|2,0,1]=4 117 B7R1.4 CN1CCN=C1N S897663 [0,0,0,1,0,0|3,0,0]=4 118 B7R1.4 CN1CCNC1=O CDS006142 [0,0,0,1,0,0|2,0,0]=3 119 B7R1.4 NC1CCOC1=O CDS012715 [0,0,0,1,0,0|1,0,0]=2 120 B7R1.4 NC1CCSC1=O S784036 [0,0,0,1,0,0|1,1,0]=3 121 B7R1.4 NN1CCOC1=O S462624 [0,0,0,1,0,0|2,0,0]=3 122 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,0,0,1,0,0|2,0,0]=3 123 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,0,0,1,0,0|2,0,0]=3 124 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,0,0,1,0,0|3,0,0]=4 125 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,0,1,0,0|1,0,0]=2 126 B7R1.15 CC1NC(=O)C1C T173835 [0,0,0,1,0,0|1,0,0]=2 127 B7R1.15 CC1NC(=O)C1C T173843 [0,0,0,1,0,0|1,0,0]=2 128 B7R1.17 CC1CCS1(=O)=O T172936 [0,0,0,1,0,0|1,0,1]=3 129 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [0,0,0,1,0,0|1,0,1]=3 130 B7R1.18 CC(O)C1CCC1 CDS021460 [0,0,0,1,0,0|1,0,1]=3 131 B7R1.18 NC(=O)C1CCC1 S680745 [0,0,0,1,0,0|1,0,0]=2 132 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,0,0,1,0,0|2,0,0]=3 133 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,0,0,1,0,0|1,0,0]=2 134 B7R1.23 CCC1CC1(Br)Br R156574 [0,0,0,1,0,0|2,0,1]=4 135 B7R1.30 CC1C(C1(Br)Br)C R156558 [0,0,0,1,0,0|2,0,1]=4 136 B7R0.2 C=CC(C)OC(=O)C S413755 [0,0,0,0,0,1|1,0,2]=4 137 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,0,0,0,0,1|2,0,1]=4 138 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,0,0,0,0,1|1,0,0]=2 139 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,0,0,0,0,1|1,0,0]=2 140 B7R0.2 CCC(O)CC(C)O PH001987 [0,0,0,0,0,1|2,0,1]=4 141 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,0,0,0,0,1|0,0,0]=1 142 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,0,0,0,0,1|2,0,0]=3 143 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,0,0,0,0,1|2,0,1]=4 144 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,0,0,0,0,1|3,0,0]=4 145 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,0,0,0,0,1|2,0,0]=3 146 B4R0.1 C=C(C)CN CDS003053 [2,0,0,0,0,0|1,0,1]=4 147 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|1,0,1]=4 148 B4R0.1 CC(C)NN CDS002505 [2,0,0,0,0,0|2,0,0]=4 149 B4R0.1 CC(C)NN CDS002842 [2,0,0,0,0,0|2,0,0]=4 150 B4R0.1 CCB(O)O CDS003542 [2,0,0,0,0,0|1,0,1]=4 151 B4R0.1 CCC(=N)N CBR01339 [2,0,0,0,0,0|2,0,0]=4 152 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|0,0,1]=3 153 B4R0.1 CCC(=S)N CDS000328 [2,0,0,0,0,0|1,1,0]=4 154 B4R0.1 CNC(=O)Cl CDS009330 [2,0,0,0,0,0|2,0,0]=4 155 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|1,0,1]=4 156 B4R0.1 O=C(O)CS CDS000504 [2,0,0,0,0,0|1,0,0]=3 157 B4R0.1 O=C([O-])CO CDS000626 [2,0,0,0,0,0|1,0,1]=4 158 B4R0.2 C=CCCN CDS021978 [2,0,0,0,0,0|2,0,0]=4 159 B4R0.2 CCCC[NH3+] S342920 [2,0,0,0,0,0|1,0,1]=4 160 B4R0.2 OCCCF CDS002969 [2,0,0,0,0,0|1,0,1]=4 161 B6R0.1 C=C(CO)CCO T293814 [1,1,0,0,0,0|2,0,0]=4 162 B6R0.1 CC/C=C(\C)/CO S888702 [1,1,0,0,0,0|1,0,1]=4 163 B6R0.1 CCC(=O)COC CDS024044 [1,1,0,0,0,0|2,0,0]=4 164 B6R0.1 CCNC(=O)CBr CBR01984 [1,1,0,0,0,0|2,0,0]=4 165 B6R0.1 CCNC(=O)CCl TMT00299 [1,1,0,0,0,0|2,0,0]=4 166 B6R0.1 CCOC(=O)NC PH010865 [1,1,0,0,0,0|2,0,0]=4 167 B6R0.1 CCOC(=O)N[O-] S859273 [1,1,0,0,0,0|1,0,1]=4 168 B6R0.1 CCSC(=O)CC CDS001498 [1,1,0,0,0,0|2,0,0]=4 169 B6R0.1 CNCC(=O)NC CBR00235 [1,1,0,0,0,0|2,0,0]=4 170 B6R0.1 CNCC(=O)OC PH006931 [1,1,0,0,0,0|1,0,0]=3 171 B6R0.1 N/C(=N\O)/CCO CBR01465 [1,1,0,0,0,0|2,0,0]=4 172 B6R0.1 [Li]OC(=O)CCC S813958 [1,1,0,0,0,0|0,0,0]=2 173 B6R0.2 C=C(C)CC(C)C R289256 [1,1,0,0,0,0|2,0,0]=4 174 B6R0.2 CC(=N)CC(=O)C S366234 [1,1,0,0,0,0|1,0,1]=4 175 B6R0.2 CC(=O)NC(C)C S378992 [1,1,0,0,0,0|2,0,0]=4 176 B6R0.2 CC(=S)CC(=O)N S704164 [1,1,0,0,0,0|1,0,1]=4 177 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,1,0,0,0,0|0,0,1]=3 178 B6R0.2 CC(Cl)CC(=O)O S419621 [1,1,0,0,0,0|0,0,0]=2 179 B6R0.2 CN(C)CC(=O)Cl CDS013657 [1,1,0,0,0,0|2,0,0]=4 180 B6R0.2 NC(=O)CC(=O)O S937436 [1,1,0,0,0,0|1,0,1]=4 181 B6R0.4 C=C(Br)CCCO T297658 [1,1,0,0,0,0|2,0,0]=4 182 B6R0.4 CC(=O)NCCCl CDS001220 [1,1,0,0,0,0|2,0,0]=4 183 B6R0.4 CC(=O)OCCS S363049 [1,1,0,0,0,0|2,0,0]=4 184 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,1,0,0,0,0|1,0,1]=4 185 B6R0.4 CCC#CC(=O)C CDS000006 [1,1,0,0,0,0|1,0,1]=4 186 B6R0.4 CCCC=C(C)C S419117 [1,1,0,0,0,0|2,0,0]=4 187 B6R0.4 CCCCC(=N)N PH017352 [1,1,0,0,0,0|2,0,0]=4 188 B6R0.4 CCCCC(=S)N PH000512 [1,1,0,0,0,0|1,1,0]=4 189 B6R0.4 CCCNC(=N)N L254797 [1,1,0,0,0,0|2,0,0]=4 190 B6R0.4 CCCSC(=O)C CDS000298 [1,1,0,0,0,0|1,0,0]=3 191 B6R0.4 CCNCC(=O)N S877379 [1,1,0,0,0,0|1,0,0]=3 192 B6R0.4 CCNCC(=O)N S986194 [1,1,0,0,0,0|1,0,0]=3 193 B6R0.4 CCSCC(=O)C S614262 [1,1,0,0,0,0|1,0,0]=3 194 B6R0.4 CNCCC(=O)O CDS013939 [1,1,0,0,0,0|0,0,0]=2 195 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,1,0,0,0,0|1,0,1]=4 196 B6R0.4 COCCC(=N)N CBR01198 [1,1,0,0,0,0|2,0,0]=4 197 B6R0.4 CSCCC(=O)Cl CDS000414 [1,1,0,0,0,0|1,0,0]=3 198 B6R0.4 N#CCCC(=O)O CDS009069 [1,1,0,0,0,0|0,0,1]=3 199 B6R0.4 NC(=O)CCCCl OTV000845 [1,1,0,0,0,0|1,0,0]=3 200 B6R0.4 NC(=O)NCCCl CDS000493 [1,1,0,0,0,0|2,0,0]=4 201 B6R0.4 O=C(O)CCCS CDS004545 [1,1,0,0,0,0|0,0,0]=2 202 B6R0.5 CCCS(=O)(=O)[S-] S47857 [1,1,0,0,0,0|1,0,1]=4 203 B6R0.8 C(=O)C(C)(C)CO R425931 [1,1,0,0,0,0|1,0,0]=3 204 B6R0.8 C=CC(C)(C)CC R289280 [1,1,0,0,0,0|1,0,0]=3 205 B6R0.8 CC(Cl)(C=O)CCl PH007234 [1,1,0,0,0,0|1,0,0]=3 206 B6R0.8 [NH2+](C)C(C)(C)CO R258164 [1,1,0,0,0,0|1,0,1]=4 207 B6R0.9 CCC(CC)CN CDS014133 [1,1,0,0,0,0|1,0,1]=4 208 B6R0.9 CCC(CC)NC CBR01265 [1,1,0,0,0,0|1,0,1]=4 209 B6R0.9 CCC(CN)OC CBR00912 [1,1,0,0,0,0|1,0,1]=4 210 B6R0.9 CCC(CN)OC CDS002072 [1,1,0,0,0,0|1,0,1]=4 211 B6R0.9 COC(CO)OC T281328 [1,1,0,0,0,0|1,0,1]=4 212 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [1,1,0,0,0,0|1,0,0]=3 213 B6R0.7 CC(=O)C(C)(C)Cl S304212 [1,1,0,0,0,0|1,0,0]=3 214 B6R0.7 CC(C)(C)C(=N)N S168351 [1,1,0,0,0,0|2,0,0]=4 215 B6R0.7 CC(C)(Cl)[N+](=O)[O-] S565962 [1,1,0,0,0,0|1,0,1]=4 216 B6R0.7 CC(C)(N)C(=O)N CBR00900 [1,1,0,0,0,0|1,0,0]=3 217 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [1,1,0,0,0,0|0,0,1]=3 218 B6R0.7 CC(Cl)(Cl)C(=O)[O-] R426326 [1,1,0,0,0,0|1,0,1]=4 219 B6R0.7 CC(N)P(=O)(O)O R425923 [1,1,0,0,0,0|2,0,0]=4 220 B6R0.7 CC(O)C(C)(C)O S937371 [1,1,0,0,0,0|1,0,1]=4 221 B6R0.7 O=C(O)C(F)(F)F S619701 [1,1,0,0,0,0|2,0,0]=4 222 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,1,0,0,0,1|0,0,0]=2 223 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,1,0,0,0,1|0,0,0]=2 224 B8R0.2 CCC(C)C(C)C(C)O S416983 [0,1,0,0,0,1|1,0,1]=4 225 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,1,0,0,0,1|0,0,0]=2 226 B8R0.2 CC[C@@H](C)[C@H](O)[C@@H](C)O T259209 [0,1,0,0,0,1|1,0,1]=4 227 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,1,0,0,0,1|2,0,0]=4 228 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,1,0,0,0,1|1,0,0]=3 229 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [0,1,0,0,0,1|0,0,1]=3 230 B8R0.16 CC(=O)OC(CCl)CCl PH007003 [0,1,0,0,0,1|2,0,0]=4 231 B8R0.16 CCN(CC)CC(=O)O PH011958 [0,1,0,0,0,1|1,0,0]=3 232 B8R0.19 CCC(C)CC(O)CC S430854 [0,1,0,0,0,1|1,0,1]=4 233 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [0,1,0,0,0,1|1,0,0]=3 234 B8R0.19 CCC(C)NC(=O)NC S724750 [0,1,0,0,0,1|1,0,0]=3 235 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [0,1,0,0,0,1|1,0,1]=4 236 B8R0.19 CN/C(=C\C(=O)OC)/C CVT00049 [0,1,0,0,0,1|1,0,1]=4 237 B8R0.19 COC(=O)/C=C(\C)/OC SYX00052 [0,1,0,0,0,1|1,0,1]=4 238 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,1,0,0,0,1|0,0,2]=4 239 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,1,0,0,0,1|0,0,1]=3 240 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,0,0,0,1|1,0,0]=3 241 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,0,0,0,1|1,0,0]=3 242 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,0,0,0,1|1,0,0]=3 243 B8R0.34 C=C(C)CC(C)(O)CC S433195 [0,1,0,0,0,1|2,0,0]=4 244 B8R0.34 CCC(C)(C)OC(=O)C S851981 [0,1,0,0,0,1|1,0,0]=3 245 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [0,1,0,0,0,1|0,0,0]=2 246 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [0,1,0,0,0,1|2,0,0]=4 247 B8R0.3 C(=C(\C)/C(=O)OC)\CCl T297852 [0,2,0,0,0,0|0,0,2]=4 248 B8R0.3 CCCC(=O)C(Br)CC PH011136 [0,2,0,0,0,0|2,0,0]=4 249 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,2,0,0,0,0|2,0,0]=4 250 B8R0.3 CCCC(O)C(C)CC S412430 [0,2,0,0,0,0|1,0,1]=4 251 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,2,0,0,0,0|1,0,0]=3 252 B8R0.3 CCOC(=O)C(Cl)CC S918407 [0,2,0,0,0,0|1,0,0]=3 253 B8R0.3 CCOC(=O)C(F)CC S431370 [0,2,0,0,0,0|1,0,0]=3 254 B8R0.3 CCOC(=O)[C@H](N)CO PH015186 [0,2,0,0,0,0|2,0,0]=4 255 B8R0.3 COC(=O)[C@H](C)N=C=S PH015177 [0,2,0,0,0,0|1,0,1]=4 256 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,2,0,0,0,0|0,0,1]=3 257 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,2,0,0,0,0|1,0,0]=3 258 B8R0.8 CCCCC(C)C(C)O S374199 [0,2,0,0,0,0|1,0,1]=4 259 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,2,0,0,0,0|2,0,0]=4 260 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,2,0,0,0,0|1,0,0]=3 261 B8R0.8 NCCCC(N)C(=O)O S594881 [0,2,0,0,0,0|1,0,0]=3 262 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,2,0,0,0,0|1,0,0]=3 263 B8R0.12 C=CCC(C)(C)C(=O)C T292311 [0,2,0,0,0,0|1,0,1]=4 264 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,2,0,0,0,0|1,0,0]=3 265 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [0,2,0,0,0,0|1,0,0]=3 266 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [0,2,0,0,0,0|0,0,0]=2 267 B8R0.14 CCCC(C)C(C)(C)O S433187 [0,2,0,0,0,0|1,0,1]=4 268 B8R0.14 CCCC(C)S(=O)(=O)Cl CDS005988 [0,2,0,0,0,0|1,0,1]=4 269 B8R0.14 CCCC(O)P(=O)(O)O PH007233 [0,2,0,0,0,0|2,0,0]=4 270 B8R0.15 CCN(CCO)C(=O)C PH010390 [0,2,0,0,0,0|2,0,0]=4 271 B8R0.13 CCC(C)C(C)(C)CO PH007256 [0,2,0,0,0,0|1,0,1]=4 272 B8R0.13 CCC(C)C(C)(O)CC S411892 [0,2,0,0,0,0|1,0,1]=4 273 B8R0.13 CNC(=O)C(C)(C)NC CDS021433 [0,2,0,0,0,0|2,0,0]=4 274 B8R0.13 COC(=O)C(C)(Br)CBr S881287 [0,2,0,0,0,0|1,0,0]=3 275 B8R0.20 C(=C(\CBr)/C(=O)OC)\C T262250 [0,2,0,0,0,0|0,0,2]=4 276 B8R0.20 CCC(CC)C(=O)OC S240257 [0,2,0,0,0,0|0,0,0]=2 277 B8R0.20 CCC(NC)C(=O)OC CBR01434 [0,2,0,0,0,0|0,0,0]=2 278 B8R0.20 CCC(O)C(CC)CC S442526 [0,2,0,0,0,0|1,0,1]=4 279 B8R0.20 CCN(CC)C(=O)CBr CBR01980 [0,2,0,0,0,0|2,0,0]=4 280 B8R0.20 [C-]#[N+]C(CC)C(=O)OC PH015976 [0,2,0,0,0,0|0,0,1]=3 281 B8R0.17 CC(C)(CCl)S(=O)(=O)O T165670 [0,2,0,0,0,0|2,0,0]=4 282 B8R0.36 CCC(C)(C#N)[N+](=O)[O-] S917729 [0,2,0,0,0,0|1,0,1]=4 283 B8R0.36 CCC(C)(CO)[N+](=O)[O-] PH007880 [0,2,0,0,0,0|1,0,1]=4 284 B8R0.36 CCC(Cl)(CC)C(=O)N PH007093 [0,2,0,0,0,0|1,0,0]=3 285 B8R0.36 CCC(N)(CC)C(=O)N PH012935 [0,2,0,0,0,0|1,0,0]=3 286 B8R0.36 CCC(O)(CC)C(=O)C PH007069 [0,2,0,0,0,0|1,0,0]=3 287 B8R0.37 C=C(C)C(C)(O)C(C)C S303364 [0,2,0,0,0,0|2,0,0]=4 288 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [0,2,0,0,0,0|0,0,0]=2 289 B8R0.27 CC(C)(C)C(=O)C(=O)O CDS001578 [0,2,0,0,0,0|1,0,1]=4 290 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [0,2,0,0,0,0|1,0,0]=3 291 B8R0.27 O=C(O)C(F)C(F)(F)F CDS003417 [0,2,0,0,0,0|2,0,0]=4 292 B8R0.27 O=C(O)C(O)C(Cl)(Cl)Cl PH002385 [0,2,0,0,0,0|2,0,0]=4 293 B8R0.27 O=C(O)C(O)C(F)(F)F CDS002724 [0,2,0,0,0,0|2,0,0]=4 294 B8R0.18 CCC(C(=O)C)C(C)C S373559 [0,2,0,0,0,0|1,0,0]=3 295 B8R0.18 CCC(C(=O)N)C(=O)N PH009400 [0,2,0,0,0,0|1,0,1]=4 296 B6R1.2 O=C1NCCS1 CDS011623 [1,0,0,1,0,0|1,1,0]=4 297 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,1,0,0|0,0,2]=4 298 B6R1.2 P1(=O)OCCO1 S428957 [1,0,0,1,0,0|2,0,0]=4 299 B6R1.5 O=C1CC(C1)Br SYX00267 [1,0,0,1,0,0|2,0,0]=4 300 B6R1.10 O=S1(=O)CCC1 S620734 [1,0,0,1,0,0|1,0,1]=4 301 B6R1.11 NC(=O)C1CC1 S455989 [1,0,0,1,0,0|1,0,0]=3 302 B6R1.11 NC(=S)C1CC1 PH011536 [1,0,0,1,0,0|1,1,0]=4 303 B6R1.4 CC1CCC1=O CDS021461 [1,0,0,1,0,0|0,0,0]=2 304 B6R1.4 O=C1CCC1=O S869309 [1,0,0,1,0,0|1,0,1]=4 305 B6R1.6 BrCC1COC1 CDS024465 [1,0,0,1,0,0|1,0,1]=4 306 B6R1.6 ICC1COC1 CDS024395 [1,0,0,1,0,0|1,0,1]=4 307 B6R1.6 N#CC1CCC1 CDS014291 [1,0,0,1,0,0|1,0,1]=4 308 B6R1.6 NCC1CCC1 CDS009558 [1,0,0,1,0,0|1,0,1]=4 309 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,0,0,1,0,1|1,0,0]=3 310 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,0,0,1,0,1|0,0,0]=2 311 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,0,0,1,0,1|2,0,0]=4 312 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,0,0,1,0,1|2,0,0]=4 313 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,0,0,1,0,1|2,0,0]=4 314 B8R1.1 O=C1OCC(O1)CCl S416657 [0,0,0,1,0,1|1,0,0]=3 315 B8R1.4 CC1CCOC(O1)C S346918 [0,0,0,1,0,1|1,0,1]=4 316 B8R1.4 CC1CCOS(=O)O1 S359173 [0,0,0,1,0,1|1,0,0]=3 317 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,0,0,1,0,1|2,0,0]=4 318 B8R1.18 CC1=C(OC(=O)O1)C TMT00459 [0,0,0,1,0,1|0,0,2]=4 319 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,0,0,1,0,1|0,0,0]=2 320 B8R1.34 NC(=O)OC1CSC1 T163708 [0,0,0,1,0,1|2,0,0]=4 321 B8R1.34 O=C(O)C=C1CCC1 T165123 [0,0,0,1,0,1|0,0,1]=3 322 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,0,0,1,0,1|1,0,0]=3 323 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,0,0,1,0,1|1,0,0]=3 324 B8R1.5 CC1SCCNC1=O R305707 [0,1,0,1,0,0|1,0,0]=3 325 B8R1.5 NC1CCCNC1=O CDS020148 [0,1,0,1,0,0|2,0,0]=4 326 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,1,0,1,0,0|2,0,0]=4 327 B8R1.5 O=C1CCOCC1F SYX00096 [0,1,0,1,0,0|2,0,0]=4 328 B8R1.7 N=C(N)C1CCCO1 PH015042 [0,1,0,1,0,0|2,0,0]=4 329 B8R1.7 NC(=O)C1CCCC1 EME00440 [0,1,0,1,0,0|1,0,0]=3 330 B8R1.7 NC(=O)C1CCCN1 CDS008010 [0,1,0,1,0,0|1,0,0]=3 331 B8R1.7 O=C(O)C1C=CCO1 CDS025234 [0,1,0,1,0,0|0,0,2]=4 332 B8R1.7 O=C(O)C1CCNC1 CDS007406 [0,1,0,1,0,0|0,0,0]=2 333 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [0,1,0,1,0,0|1,0,0]=3 334 B8R1.7 S=C([S-])C1CCCN1 R128589 [0,1,0,1,0,0|0,2,0]=4 335 B8R1.19 CC1(CCOC1O)C T274453 [0,1,0,1,0,0|0,0,2]=4 336 B8R1.19 CC1CCCS1(=O)=O S566659 [0,1,0,1,0,0|1,0,1]=4 337 B8R1.19 CN1CCOS1(=O)=O SYX00442 [0,1,0,1,0,0|2,0,0]=4 338 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,1,0,1,0,0|0,0,0]=2 339 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,1,0,1,0,0|0,0,0]=2 340 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,1,0,1,0,0|0,0,1]=3 341 B8R1.78 CC1(COC1)C(=O)O SYX00377 [0,1,0,1,0,0|0,0,0]=2 342 B8R1.11 CC1CCC=C1C#N T238554 [0,1,0,1,0,0|2,0,0]=4 343 B8R1.11 CCC1CCNC1=O CBR01663 [0,1,0,1,0,0|1,0,0]=3 344 B8R1.11 N#CC1CCCC1=O CDS020714 [0,1,0,1,0,0|1,0,1]=4 345 B8R1.11 O=C1CCCN1CO S362557 [0,1,0,1,0,0|2,0,0]=4 346 B8R1.38 COC(=O)C1CCC1 S851957 [0,1,0,1,0,0|0,0,0]=2 347 B8R1.38 COC(=O)C1CNC1 CDS005119 [0,1,0,1,0,0|1,0,0]=3 348 B8R1.38 NNC(=O)C1CCC1 CBR00212 [0,1,0,1,0,0|1,0,0]=3 349 B8R1.39 COC(=O)C1(CC1)N CDS020064 [0,1,0,1,0,0|1,0,0]=3 350 B8R1.50 CC1=NOC(=O)C1C PH007712 [0,1,0,1,0,0|0,0,1]=3 351 B8R1.50 CC1C(=O)COC1=O S839418 [0,1,0,1,0,0|0,0,1]=3 352 B8R1.50 CC1CCC(C1O)O S352810 [0,1,0,1,0,0|0,0,2]=4 353 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [0,1,0,1,0,0|1,0,1]=4 354 B8R1.63 NC(=O)C1(CC1)CO CBR00174 [0,1,0,1,0,0|1,0,0]=3 355 B8R1.63 NCC1(CC1)C(=O)O CDS015451 [0,1,0,1,0,0|0,0,0]=2 356 B8R1.63 O=C(O)C1(CC1)CO CDS024235 [0,1,0,1,0,0|0,0,0]=2 357 B8R1.69 CC1(CCS1(=O)=O)C T176273 [0,1,0,1,0,0|1,0,1]=4 358 B8R1.70 CC1(CC1)S(=O)(=O)Cl SYX00243 [0,1,0,1,0,0|1,0,1]=4 359 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,1,0,1,0,0|0,0,0]=2 360 B8R2.38 [C@@H]12CCC([C@@H]1C2)O T227315 [0,0,0,2,0,0|1,0,1]=4 361 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,0,0,0,0,2|2,0,0]=4 362 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,0,0,0,0,2|1,0,1]=4