0 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.1 C/C=C\C(C)CC R289485 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.1 C=C(CO)CCO T293814 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.1 CC/C=C(\C)/CC R289574 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.1 CC/C=C(\C)/CC R289582 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.1 CC/C=C(\C)/CO S888702 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.1 CCC(=O)COC CDS024044 [0,0,0,0,0,0|2,0,0]=2 7 B6R0.1 CCC(=O)OCS PH000959 [0,0,0,0,0,0|1,0,0]=1 8 B6R0.1 CCC(C)CCN CBR00385 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.1 CCCC(C)NC PH018184 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.1 CCCC(N)CC CBR01120 [0,0,0,0,0,0|2,0,1]=3 11 B6R0.1 CCNC(=O)CBr CBR01984 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.1 CCNC(=O)CCl TMT00299 [0,0,0,0,0,0|2,0,0]=2 13 B6R0.1 CCNC(C)CC CBR00870 [0,0,0,0,0,0|2,0,1]=3 14 B6R0.1 CCOC(=O)NC PH010865 [0,0,0,0,0,0|1,0,0]=1 15 B6R0.1 CCOC(=O)N[O-] S859273 [0,0,0,0,0,0|2,0,0]=2 16 B6R0.1 CCOC(=S)S[TlH2] S828327 [0,0,0,0,0,0|2,1,0]=3 17 B6R0.1 CCSC(=N)NN R163066 [0,0,0,0,0,0|3,1,0]=4 18 B6R0.1 CCSC(=O)CC CDS001498 [0,0,0,0,0,0|0,1,0]=1 19 B6R0.1 CC[C@H](N)COC PH019017 [0,0,0,0,0,0|3,0,1]=4 20 B6R0.1 CNCC(=O)NC CBR00235 [0,0,0,0,0,0|3,0,0]=3 21 B6R0.1 CNCC(=O)OC PH006931 [0,0,0,0,0,0|3,0,0]=3 22 B6R0.1 COC(=O)/C=C\I SYX00331 [0,0,0,0,0,0|3,0,1]=4 23 B6R0.1 [Li]OC(=O)CCC S813958 [0,0,0,0,0,0|3,0,0]=3 24 B5R0.1 C=C(C)CSC S866024 [1,0,0,0,0,0|3,0,0]=4 25 B5R0.1 C=COC(=O)C S458201 [1,0,0,0,0,0|0,0,2]=3 26 B5R0.1 CC(=O)/C=C\N S312274 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.1 CC(=O)CCN OTV000740 [1,0,0,0,0,0|2,0,0]=3 28 B5R0.1 CCNC(=N)N PH018983 [1,0,0,0,0,0|3,0,0]=4 29 B5R0.1 CCOC(=S)N PH003667 [1,0,0,0,0,0|1,1,0]=3 30 B5R0.1 CCOC(=S)[S-] R464988 [1,0,0,0,0,0|1,1,0]=3 31 B5R0.1 CCOC(=S)[S-] R533475 [1,0,0,0,0,0|1,1,0]=3 32 B5R0.1 CNCC(=O)C CBR02406 [1,0,0,0,0,0|2,0,0]=3 33 B5R0.1 COCC(=O)N S371874 [1,0,0,0,0,0|3,0,0]=4 34 B5R0.1 CONC(=O)N S802999 [1,0,0,0,0,0|3,0,0]=4 35 B5R0.1 NCCC(=O)N CDS000027 [1,0,0,0,0,0|3,0,0]=4 36 B5R0.2 CCC/C=N/O S429139 [1,0,0,0,0,0|3,0,0]=4 37 B5R0.2 CCCCSC S447420 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.2 CCCNCC CDS000615 [1,0,0,0,0,0|1,0,1]=3 39 B5R0.2 CCCOCC CDS000380 [1,0,0,0,0,0|0,0,1]=2 40 B5R0.2 CCNNCC S814563 [1,0,0,0,0,0|2,0,0]=3 41 B5R0.2 CCOCCN CDS000379 [1,0,0,0,0,0|1,0,1]=3 42 B5R0.2 CCSCCO PH011451 [1,0,0,0,0,0|1,1,1]=4 43 B5R0.2 OC/C=C/CO PH000110 [1,0,0,0,0,0|3,0,0]=4 44 B5R0.3 CCC(=O)CO R277614 [1,0,0,0,0,0|1,0,0]=2 45 B5R0.3 CCC(N)CC TMT00064 [1,0,0,0,0,0|1,0,1]=3 46 B5R0.3 CCC(O)CBr PH018186 [1,0,0,0,0,0|1,0,2]=4 47 B5R0.3 CCC(O)CN CDS000624 [1,0,0,0,0,0|1,0,2]=4 48 B5R0.3 CCN(O)CC S623067 [1,0,0,0,0,0|1,0,1]=3 49 B5R0.3 CC[Tl](Br)CC S837075 [1,0,0,0,0,0|2,0,0]=3 50 B5R0.3 CC[Tl](I)CC S837083 [1,0,0,0,0,0|2,0,0]=3 51 B5R0.3 CNC(=O)CCl OTV000964 [1,0,0,0,0,0|2,0,0]=3 52 B5R0.3 CNC(=O)NN CDS019843 [1,0,0,0,0,0|3,0,0]=4 53 B7R0.2 C=C(CO)CC(C)C T296279 [0,1,0,0,0,0|3,0,0]=4 54 B7R0.2 CC(C)CC(=O)C#N R260371 [0,1,0,0,0,0|2,0,1]=4 55 B7R0.2 CC(C)OC(=O)CS S593931 [0,1,0,0,0,0|1,0,0]=2 56 B7R0.2 CC(C)OC(=O)NF PH009513 [0,1,0,0,0,0|2,0,0]=3 57 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,1,0,0,0,0|0,0,0]=1 58 B7R0.2 CCC(O)CC(C)C S447455 [0,1,0,0,0,0|1,0,2]=4 59 B7R0.2 CCC(O)CC(C)O PH001987 [0,1,0,0,0,0|1,0,2]=4 60 B7R0.2 CNC(=O)NC(=O)C S411868 [0,1,0,0,0,0|2,0,1]=4 61 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,1,0,0,0,0|2,0,1]=4 62 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,1,0,0,0,0|2,0,1]=4 63 B7R0.2 COC(=O)CC(C)Cl S559458 [0,1,0,0,0,0|2,0,0]=3 64 B7R0.2 COC(=O)NC(C)C PH006940 [0,1,0,0,0,0|2,0,0]=3 65 B7R0.3 C#CC(=O)OCC=C PH008724 [0,1,0,0,0,0|0,0,3]=4 66 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,1,0,0,0,0|2,0,0]=3 67 B7R0.3 C=C(CC)CCCC CDS000215 [0,1,0,0,0,0|2,0,0]=3 68 B7R0.3 C=CCOC(=O)C=C S459836 [0,1,0,0,0,0|0,0,3]=4 69 B7R0.3 C=CCOC(=O)CBr PH008698 [0,1,0,0,0,0|1,0,1]=3 70 B7R0.3 CC(CN)OCCO PH007420 [0,1,0,0,0,0|2,0,1]=4 71 B7R0.3 CCC#CC(=O)OC T242845 [0,1,0,0,0,0|2,0,0]=3 72 B7R0.3 CCCCC(N)CC CDS021471 [0,1,0,0,0,0|2,0,1]=4 73 B7R0.3 CCCNC(=O)CCl OTV000047 [0,1,0,0,0,0|2,0,0]=3 74 B7R0.3 CCCNC(=S)NC S512176 [0,1,0,0,0,0|2,1,0]=4 75 B7R0.3 CCCOC(=O)CBr PH011324 [0,1,0,0,0,0|1,0,0]=2 76 B7R0.3 CCCOC(=O)CCl S431443 [0,1,0,0,0,0|1,0,0]=2 77 B7R0.3 CCCOC(=O)CN PH019063 [0,1,0,0,0,0|1,0,0]=2 78 B7R0.3 CCCSC(C)CC S570672 [0,1,0,0,0,0|1,1,1]=4 79 B7R0.3 CCOCC(=O)OC EME00071 [0,1,0,0,0,0|1,0,0]=2 80 B7R0.3 CCOCC(O)CCl S379220 [0,1,0,0,0,0|1,0,2]=4 81 B7R0.3 CCSCS(=O)CC S697834 [0,1,0,0,0,0|1,1,0]=3 82 B7R0.3 CNC(=O)OCCCl L163082 [0,1,0,0,0,0|1,0,0]=2 83 B7R0.3 CNC(=O)OCCO S392650 [0,1,0,0,0,0|1,0,0]=2 84 B7R0.3 CNCCC(=O)NC CBR01261 [0,1,0,0,0,0|2,0,0]=3 85 B7R0.3 COC(=O)CCC#N S369640 [0,1,0,0,0,0|2,0,1]=4 86 B7R0.3 COCCC(=O)NN CDS018970 [0,1,0,0,0,0|3,0,0]=4 87 B7R0.3 NNC(=O)CCCO CDS001562 [0,1,0,0,0,0|3,0,0]=4 88 B7R0.3 NNC(=O)OCCO S749680 [0,1,0,0,0,0|2,0,0]=3 89 B7R0.5 C=C(CCC)C(C)C R289221 [0,1,0,0,0,0|2,0,0]=3 90 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,1,0,0,0,0|2,0,0]=3 91 B7R0.5 CCCC(=C(C)C)C R289469 [0,1,0,0,0,0|2,0,1]=4 92 B7R0.5 CCCC(C)C(C)O S433373 [0,1,0,0,0,0|2,0,1]=4 93 B7R0.5 CCOC(=O)C(Br)Br PH011431 [0,1,0,0,0,0|1,0,0]=2 94 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,1,0,0,0,0|0,0,0]=1 95 B7R0.5 CCOC(=O)N(C)C PH001938 [0,1,0,0,0,0|1,0,0]=2 96 B7R0.5 CCOC(=O)N(C)N PH007944 [0,1,0,0,0,0|1,0,0]=2 97 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,1,0,0,0,0|3,0,0]=4 98 B7R0.5 CNCC(=O)N(C)C CDS007544 [0,1,0,0,0,0|3,0,0]=4 99 B7R0.5 COCC(=O)C(C)C CDS024045 [0,1,0,0,0,0|2,0,0]=3 100 B7R0.5 CSCC(=O)N(C)C PH007257 [0,1,0,0,0,0|3,0,0]=4 101 B7R0.7 CCCC(Cl)CCC S563323 [0,1,0,0,0,0|2,0,1]=4 102 B7R0.7 CCCC(S)CCO CDS001520 [0,1,0,0,0,0|1,1,1]=4 103 B7R0.7 CCCS(=O)CCC S440973 [0,1,0,0,0,0|2,0,0]=3 104 B7R0.7 CCNC(=O)CC#N OTV000131 [0,1,0,0,0,0|1,0,1]=3 105 B7R0.7 CCOC(=O)CCI T255378 [0,1,0,0,0,0|0,0,0]=1 106 B7R0.7 CCOC(=O)CNC PH000310 [0,1,0,0,0,0|0,0,0]=1 107 B7R0.7 CCOC(=O)CNN CDS009912 [0,1,0,0,0,0|1,0,0]=2 108 B7R0.7 CCOC(=O)NNC PH007943 [0,1,0,0,0,0|1,0,0]=2 109 B7R0.7 CCOC(=O)NOC PH005154 [0,1,0,0,0,0|1,0,0]=2 110 B7R0.7 CCOC(C)CCO S322008 [0,1,0,0,0,0|1,0,1]=3 111 B7R0.7 CCOC(C)CNC CBR01487 [0,1,0,0,0,0|1,0,1]=3 112 B7R0.7 CCSC(=O)SCC S189634 [0,1,0,0,0,0|0,1,0]=2 113 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,1,0,0,0,0|2,0,1]=4 114 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,1,0,0,0,0|1,0,0]=2 115 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,1,0,0,0,0|3,0,0]=4 116 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,1,0,0,0,0|3,0,0]=4 117 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,1,0,0,0,0|3,0,0]=4 118 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,1,0,0,0,0|3,0,0]=4 119 B7R0.11 CCCC(C)(C)CC R289418 [0,1,0,0,0,0|2,0,1]=4 120 B7R0.11 CCCC(C)(O)CC S426865 [0,1,0,0,0,0|1,0,2]=4 121 B7R0.11 CCC[N+](C)(C)CC S765708 [0,1,0,0,0,0|3,0,0]=4 122 B7R0.11 CCS(=O)(=O)CCCl CDS011744 [0,1,0,0,0,0|3,0,0]=4 123 B7R0.11 CCS(=O)(=O)CCN CBR00923 [0,1,0,0,0,0|3,0,0]=4 124 B7R0.11 CCS(=O)(=O)CCO PH010969 [0,1,0,0,0,0|3,0,0]=4 125 B7R0.12 CCN[C@H](CC)CO PH018891 [0,1,0,0,0,0|1,0,2]=4 126 B7R0.12 CCOC(CC)CN CBR01063 [0,1,0,0,0,0|1,0,1]=3 127 B7R1.1 BrCC1CCCO1 CDS001200 [0,0,0,1,0,0|2,0,1]=4 128 B7R1.1 CC=C1CCCC1 S431559 [0,0,0,1,0,0|2,0,1]=4 129 B7R1.1 COC1=NCCC1 PH000359 [0,0,0,1,0,0|3,0,0]=4 130 B7R1.1 COP1OCCO1 PH002032 [0,0,0,1,0,0|2,0,1]=4 131 B7R1.1 N1CCN=C1NC S897086 [0,0,0,1,0,0|3,0,0]=4 132 B7R1.2 CC1CCC(N1)C S652032 [0,0,0,1,0,0|2,0,1]=4 133 B7R1.2 CC1CNC(=S)S1 S920002 [0,0,0,1,0,0|1,2,0]=4 134 B7R1.2 CC1COC(=O)C1 PH007953 [0,0,0,1,0,0|2,0,0]=3 135 B7R1.2 CC1COC(=O)N1 CBR01603 [0,0,0,1,0,0|2,0,0]=3 136 B7R1.2 CC1COS(=O)O1 S409928 [0,0,0,1,0,0|2,0,0]=3 137 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,1,0,0|1,0,0]=2 138 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,0,0,1,0,0|2,0,1]=4 139 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,0,0,1,0,0|2,0,0]=3 140 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,1,0,0|2,0,1]=4 141 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,1,0,0|3,0,0]=4 142 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,1,0,0|3,0,0]=4 143 B7R1.2 OC1CCC(O1)O S806188 [0,0,0,1,0,0|1,0,2]=4 144 B7R1.3 CC1=CCCNC1 PHB00292 [0,0,0,1,0,0|3,0,0]=4 145 B7R1.3 CC1=CCNCC1 CBR01822 [0,0,0,1,0,0|3,0,0]=4 146 B7R1.3 CC1=NCCCN1 PH016717 [0,0,0,1,0,0|3,0,0]=4 147 B7R1.3 CC1=NCCCS1 PH000571 [0,0,0,1,0,0|2,1,0]=4 148 B7R1.3 CC1CNCCO1 CDS022716 [0,0,0,1,0,0|2,0,1]=4 149 B7R1.3 IC1=CCCCC1 PH008510 [0,0,0,1,0,0|2,0,0]=3 150 B7R1.3 NC1CCCCC1 S512877 [0,0,0,1,0,0|2,0,1]=4 151 B7R1.3 NC1CCCCC1 S669822 [0,0,0,1,0,0|2,0,1]=4 152 B7R1.3 NC1CCCCC1 S926507 [0,0,0,1,0,0|2,0,1]=4 153 B7R1.3 O=C1CCCNC1 CDS006090 [0,0,0,1,0,0|2,0,0]=3 154 B7R1.3 O=C1COCCN1 T160245 [0,0,0,1,0,0|2,0,0]=3 155 B7R1.3 O=C1COCCO1 PH009771 [0,0,0,1,0,0|1,0,0]=2 156 B7R1.3 O=C1CSCCN1 PH010392 [0,0,0,1,0,0|2,0,0]=3 157 B7R1.3 O=C1NCCCN1 S436712 [0,0,0,1,0,0|2,0,0]=3 158 B7R1.3 O=C1NCCCO1 CBR00063 [0,0,0,1,0,0|1,0,0]=2 159 B7R1.3 O=C1OCCCO1 S939668 [0,0,0,1,0,0|1,0,0]=2 160 B7R1.3 O=S1CCCSC1 S885002 [0,0,0,1,0,0|3,0,0]=4 161 B7R1.3 O=S1CCNCC1 CDS019871 [0,0,0,1,0,0|3,0,0]=4 162 B7R1.4 CC1=C(CCC1)Br T256854 [0,0,0,1,0,0|2,0,1]=4 163 B7R1.4 CC1=CCCC1O T295310 [0,0,0,1,0,0|3,0,0]=4 164 B7R1.4 CC1CCCC1C R289701 [0,0,0,1,0,0|2,0,1]=4 165 B7R1.4 CC1CCCC1O CDS001174 [0,0,0,1,0,0|1,0,2]=4 166 B7R1.4 CC1OCOC1C T332674 [0,0,0,1,0,0|2,0,1]=4 167 B7R1.4 CN1CCN=C1N S897663 [0,0,0,1,0,0|3,0,0]=4 168 B7R1.4 CN1CCNC1=O CDS006142 [0,0,0,1,0,0|2,0,0]=3 169 B7R1.4 NC1CCOC1=O CDS012715 [0,0,0,1,0,0|1,0,0]=2 170 B7R1.4 NC1CCSC1=O S784036 [0,0,0,1,0,0|1,1,0]=3 171 B7R1.4 NN1CCOC1=O S462624 [0,0,0,1,0,0|2,0,0]=3 172 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,0,0,1,0,0|2,0,0]=3 173 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,0,0,1,0,0|2,0,0]=3 174 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,0,0,1,0,0|3,0,0]=4 175 B7R1.15 CC1NC(=O)C1C T173835 [0,0,0,1,0,0|1,0,0]=2 176 B7R1.15 CC1NC(=O)C1C T173843 [0,0,0,1,0,0|1,0,0]=2 177 B7R1.21 CCCC1(CC1)N CBR00865 [0,0,0,1,0,0|2,0,1]=4 178 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,0,0,1,0,0|1,0,0]=2 179 B7R1.22 CCC(N)C1CC1 CBR01739 [0,0,0,1,0,0|2,0,1]=4 180 B7R1.22 CNC(=O)C1CC1 S261831 [0,0,0,1,0,0|2,0,0]=3 181 B7R1.22 COC(=O)N1CC1 T175501 [0,0,0,1,0,0|2,0,0]=3 182 B7R1.22 NNC(=O)C1CC1 PH010669 [0,0,0,1,0,0|3,0,0]=4 183 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,0,0,1,0,0|2,0,0]=3 184 B4R0.1 C=C(C)CN CDS003053 [2,0,0,0,0,0|2,0,0]=4 185 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|1,0,0]=3 186 B4R0.1 CCB(O)O CDS003542 [2,0,0,0,0,0|1,0,1]=4 187 B4R0.1 CCC(=N)N CBR01339 [2,0,0,0,0,0|2,0,0]=4 188 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|0,0,1]=3 189 B4R0.1 CCC(=S)N CDS000328 [2,0,0,0,0,0|1,1,0]=4 190 B4R0.1 CNC(=O)Cl CDS009330 [2,0,0,0,0,0|2,0,0]=4 191 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|0,1,0]=3 192 B4R0.1 O=C(O)CS CDS000504 [2,0,0,0,0,0|1,0,0]=3 193 B4R0.1 O=C([O-])CO CDS000626 [2,0,0,0,0,0|1,0,1]=4 194 B4R0.2 CCCC[NH3+] S342920 [2,0,0,0,0,0|1,0,1]=4 195 B4R0.2 CC[PbH2]CC S818542 [2,0,0,0,0,0|1,0,0]=3 196 B6R0.2 C=C(C)CC(C)C R289256 [1,1,0,0,0,0|2,0,0]=4 197 B6R0.2 CC(=CC(C)C)C R289302 [1,1,0,0,0,0|2,0,0]=4 198 B6R0.2 CC(=N)CC(=O)C S366234 [1,1,0,0,0,0|1,0,1]=4 199 B6R0.2 CC(=O)NC(C)C S378992 [1,1,0,0,0,0|1,0,0]=3 200 B6R0.2 CC(=O)SC(=O)C R425621 [1,1,0,0,0,0|0,1,1]=4 201 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,1,0,0,0,0|2,0,0]=4 202 B6R0.2 CC(C)OC(=S)N PH008713 [1,1,0,0,0,0|1,1,0]=4 203 B6R0.2 CC(Cl)CC(=O)O S419621 [1,1,0,0,0,0|2,0,0]=4 204 B6R0.3 CCC(C)C(=O)N S799637 [1,1,0,0,0,0|2,0,0]=4 205 B6R0.3 CCC(N)C(=O)N S784044 [1,1,0,0,0,0|2,0,0]=4 206 B6R0.3 CCC(O)C(=O)O CDS000492 [1,1,0,0,0,0|2,0,0]=4 207 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,1,0,0,0,0|2,0,0]=4 208 B6R0.4 C=CCNC(=O)C EME00415 [1,1,0,0,0,0|1,0,1]=4 209 B6R0.4 CC(=O)NCCCl CDS001220 [1,1,0,0,0,0|1,0,0]=3 210 B6R0.4 CC(=O)OCCS S363049 [1,1,0,0,0,0|0,0,0]=2 211 B6R0.4 CC(C)OCCN CDS000373 [1,1,0,0,0,0|1,0,1]=4 212 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,1,0,0,0,0|2,0,0]=4 213 B6R0.4 CCC#CC(=O)C CDS000006 [1,1,0,0,0,0|1,0,0]=3 214 B6R0.4 CCCC=C(C)C S419117 [1,1,0,0,0,0|2,0,0]=4 215 B6R0.4 CCCSC(=O)C CDS000298 [1,1,0,0,0,0|0,1,0]=3 216 B6R0.4 CCNCC(=O)N S877379 [1,1,0,0,0,0|2,0,0]=4 217 B6R0.4 CCNCC(=O)N S986194 [1,1,0,0,0,0|2,0,0]=4 218 B6R0.4 CCSCC(=O)C S614262 [1,1,0,0,0,0|0,1,0]=3 219 B6R0.4 CNCCC(=O)O CDS013939 [1,1,0,0,0,0|2,0,0]=4 220 B6R0.4 CSCCC(=O)Cl CDS000414 [1,1,0,0,0,0|2,0,0]=4 221 B6R0.4 NC(=O)CCCCl OTV000845 [1,1,0,0,0,0|2,0,0]=4 222 B6R0.4 NC(=O)NCCCl CDS000493 [1,1,0,0,0,0|2,0,0]=4 223 B6R0.4 O=C(O)CCCS CDS004545 [1,1,0,0,0,0|2,0,0]=4 224 B6R0.6 CCCCCSC S357952 [1,1,0,0,0,0|1,0,1]=4 225 B6R0.6 CCCNCCC R580155 [1,1,0,0,0,0|1,0,1]=4 226 B6R0.6 CCCOCC#N PH011429 [1,1,0,0,0,0|0,0,2]=4 227 B6R0.6 CCCSCCO S408859 [1,1,0,0,0,0|0,1,1]=4 228 B6R0.6 CCO/C=N\C#N ANV00247 [1,1,0,0,0,0|1,0,1]=4 229 B6R0.6 CCOCC[Hg]Cl S564443 [1,1,0,0,0,0|1,0,1]=4 230 B6R0.6 CCSCCCO PH017932 [1,1,0,0,0,0|0,1,1]=4 231 B6R0.6 CCS[PbH2]SCC S550000 [1,1,0,0,0,0|1,1,0]=4 232 B6R0.6 NCCOCCN CDS000024 [1,1,0,0,0,0|1,0,1]=4 233 B6R0.8 CC[Pb](Br)(Br)CC S813206 [1,1,0,0,0,0|2,0,0]=4 234 B6R0.8 CC[Pb](Cl)(Cl)CC S798401 [1,1,0,0,0,0|2,0,0]=4 235 B6R0.8 COP(=O)(O)OC CDS014665 [1,1,0,0,0,0|2,0,0]=4 236 B6R0.9 CCC(CC)CN CDS014133 [1,1,0,0,0,0|1,0,1]=4 237 B6R0.9 CCC(CC)NC CBR01265 [1,1,0,0,0,0|1,0,1]=4 238 B6R0.9 CCC(CN)OC CBR00912 [1,1,0,0,0,0|1,0,1]=4 239 B6R0.9 CCC(CN)OC CDS002072 [1,1,0,0,0,0|1,0,1]=4 240 B6R0.9 CCN(CC)CC R156221 [1,1,0,0,0,0|2,0,0]=4 241 B8R0.2 CCC(Br)C(=O)N(C)C PH009303 [0,2,0,0,0,0|2,0,0]=4 242 B8R0.2 CCC(C)C(=O)C(C)C S431117 [0,2,0,0,0,0|1,0,0]=3 243 B8R0.2 COC(=O)C(=O)C(C)Br SYX00008 [0,2,0,0,0,0|2,0,0]=4 244 B8R0.2 COC(=O)C(N)C(C)O S765430 [0,2,0,0,0,0|2,0,0]=4 245 B8R0.2 COC(=O)C(O)C(C)C CDS021214 [0,2,0,0,0,0|2,0,0]=4 246 B8R0.5 C/C=C/C(=O)NC(C)C PH006962 [0,2,0,0,0,0|1,0,1]=4 247 B8R0.5 CC(C)OC(=O)CC#N S615137 [0,2,0,0,0,0|0,0,1]=3 248 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,2,0,0,0,0|1,0,0]=3 249 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,2,0,0,0,0|0,0,0]=2 250 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,2,0,0,0,0|0,0,1]=3 251 B8R0.5 CCOC(=O)NC(C)C PH000346 [0,2,0,0,0,0|0,0,0]=2 252 B8R0.5 CCOC(=O)N[N+](=O)[O-] R580899 [0,2,0,0,0,0|2,0,0]=4 253 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [0,2,0,0,0,0|2,0,0]=4 254 B8R0.19 CCC(C)NC(=O)NC S724750 [0,2,0,0,0,0|2,0,0]=4 255 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,2,0,0,0,0|1,0,1]=4 256 B8R0.23 CC(C)OC(=O)N(F)F PH009514 [0,2,0,0,0,0|2,0,0]=4 257 B8R0.24 CC(C)(C)NC(=O)CI PH000979 [0,2,0,0,0,0|2,0,0]=4 258 B8R0.24 CC(C)(C)OC(=O)CN T243442 [0,2,0,0,0,0|1,0,0]=3 259 B8R0.24 CNC(=O)OC(C)(C)C SYX00012 [0,2,0,0,0,0|1,0,0]=3 260 B8R0.1 C#CCNC(=O)CCCl S893137 [0,2,0,0,0,0|1,0,1]=4 261 B8R0.1 C#CCNC(=O)COC CDS023428 [0,2,0,0,0,0|1,0,1]=4 262 B8R0.1 C(=C/C(=O)OCC=C)\C S357375 [0,2,0,0,0,0|0,0,2]=4 263 B8R0.1 C=CCNC(=O)OCC S361445 [0,2,0,0,0,0|0,0,1]=3 264 B8R0.1 CC=CC(=O)NCCC T173770 [0,2,0,0,0,0|1,0,1]=4 265 B8R0.1 CCCCC(=O)CCC S456489 [0,2,0,0,0,0|1,0,0]=3 266 B8R0.1 CCCNC(=O)NCC S805858 [0,2,0,0,0,0|1,0,0]=3 267 B8R0.1 CCCNC(=O)OCC S361909 [0,2,0,0,0,0|0,0,0]=2 268 B8R0.1 CCOC(=O)CCC#N PH003642 [0,2,0,0,0,0|0,0,0]=2 269 B8R0.1 CCOC(=O)CCOC CDS025273 [0,2,0,0,0,0|0,0,0]=2 270 B8R0.1 CCOC(=O)CSC#N PH001910 [0,2,0,0,0,0|0,0,1]=3 271 B8R0.1 CCOC(=O)NCCO S391980 [0,2,0,0,0,0|0,0,0]=2 272 B8R0.1 N#CCC(=O)NCCO S550701 [0,2,0,0,0,0|1,0,1]=4 273 B8R0.3 C#CC(O)C(=O)OCC CDS000110 [0,2,0,0,0,0|0,0,1]=3 274 B8R0.3 CCCC(=O)C(Br)CC PH011136 [0,2,0,0,0,0|1,0,0]=3 275 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,2,0,0,0,0|1,0,0]=3 276 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,2,0,0,0,0|2,0,0]=4 277 B8R0.3 CCOC(=O)/C(=N/O)/C S942979 [0,2,0,0,0,0|0,0,1]=3 278 B8R0.3 CCOC(=O)C(Cl)CC S918407 [0,2,0,0,0,0|0,0,0]=2 279 B8R0.3 CCOC(=O)C(F)CC S431370 [0,2,0,0,0,0|0,0,0]=2 280 B8R0.3 CCOC(=O)[C@H](N)CO PH015186 [0,2,0,0,0,0|0,0,0]=2 281 B8R0.6 C#CCCCC(=O)OC T287598 [0,2,0,0,0,0|2,0,0]=4 282 B8R0.6 C=CC(=O)OCCCC S444715 [0,2,0,0,0,0|0,0,2]=4 283 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,2,0,0,0,0|2,0,0]=4 284 B8R0.6 CCCCCC(=O)SC CDS010601 [0,2,0,0,0,0|2,0,0]=4 285 B8R0.6 CCCCNC(=O)CCl TMT00394 [0,2,0,0,0,0|2,0,0]=4 286 B8R0.6 CCCCNC(=O)OC S352683 [0,2,0,0,0,0|2,0,0]=4 287 B8R0.6 CCCCOC(=O)CCl S431451 [0,2,0,0,0,0|1,0,0]=3 288 B8R0.6 CCCCOC(=O)CS S436992 [0,2,0,0,0,0|1,0,0]=3 289 B8R0.6 CCOCCC(=O)OC PH000125 [0,2,0,0,0,0|1,0,0]=3 290 B8R0.6 CCOCCC(O)CC S347981 [0,2,0,0,0,0|0,0,2]=4 291 B8R0.6 CCSCCC(=O)OC S365688 [0,2,0,0,0,0|1,1,0]=4 292 B8R0.6 COC(=O)NCCC#N T284297 [0,2,0,0,0,0|2,0,0]=4 293 B8R0.8 CCCCC(=O)N(C)C S939811 [0,2,0,0,0,0|2,0,0]=4 294 B8R0.8 CN(C)C(=O)CCCN CBR00927 [0,2,0,0,0,0|2,0,0]=4 295 B8R0.8 COCCC(=O)C(C)C CDS024032 [0,2,0,0,0,0|1,0,0]=3 296 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [0,2,0,0,0,0|2,0,0]=4 297 B8R0.9 C=CC(=O)OCC(C)O S511951 [0,2,0,0,0,0|0,0,2]=4 298 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [0,2,0,0,0,0|1,0,1]=4 299 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,2,0,0,0,0|2,0,0]=4 300 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,2,0,0,0,0|1,0,1]=4 301 B8R0.9 CCC(=O)COC(=O)C S362409 [0,2,0,0,0,0|0,0,1]=3 302 B8R0.25 CCCCS(=O)(=O)CC S775738 [0,2,0,0,0,0|2,0,0]=4 303 B8R0.14 CCCC(=O)C(C)(C)C CDS021484 [0,2,0,0,0,0|1,0,0]=3 304 B8R0.14 CCNC(=O)C(C)(C)O S536970 [0,2,0,0,0,0|1,0,0]=3 305 B8R0.14 CCNC(=O)C(Cl)(Cl)Cl PH009199 [0,2,0,0,0,0|2,0,0]=4 306 B8R0.22 CCCC(C=O)CCC PH014413 [0,2,0,0,0,0|1,0,1]=4 307 B8R0.22 CCOC(CO)OCC PH009980 [0,2,0,0,0,0|0,0,2]=4 308 B8R0.30 CCCS(=O)(=O)CCCl R397296 [0,2,0,0,0,0|2,0,0]=4 309 B8R0.30 CCOP(=O)(O)OCC CDS000320 [0,2,0,0,0,0|1,0,0]=3 310 B8R0.20 CCC(CC)C(=O)OC S240257 [0,2,0,0,0,0|2,0,0]=4 311 B8R0.20 CCC(NC)C(=O)OC CBR01434 [0,2,0,0,0,0|2,0,0]=4 312 B8R0.20 CCN(CC)C(=O)CBr CBR01980 [0,2,0,0,0,0|2,0,0]=4 313 B8R0.20 [C-]#[N+]C(CC)C(=O)OC PH015976 [0,2,0,0,0,0|2,0,0]=4 314 B6R1.2 O=C1NCCS1 CDS011623 [1,0,0,1,0,0|1,1,0]=4 315 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,1,0,0|0,0,2]=4 316 B6R1.2 P1(=O)OCCO1 S428957 [1,0,0,1,0,0|2,0,0]=4 317 B6R1.5 O=C1CC(C1)Br SYX00267 [1,0,0,1,0,0|2,0,0]=4 318 B6R1.11 NC(=O)C1CC1 S455989 [1,0,0,1,0,0|2,0,0]=4 319 B6R1.1 C1COCCN1 S503576 [1,0,0,1,0,0|1,0,1]=4 320 B6R1.1 C1COCCN1 S579327 [1,0,0,1,0,0|1,0,1]=4 321 B6R1.1 C1COCCN1 S683396 [1,0,0,1,0,0|1,0,1]=4 322 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,1,0,1,0,0|2,0,0]=4 323 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,1,0,1,0,0|2,0,0]=4 324 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,1,0,1,0,0|1,0,0]=3 325 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,1,0,1,0,0|2,0,0]=4 326 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,1,0,1,0,0|0,0,0]=2 327 B8R1.1 O=C1OCC(O1)CCl S416657 [0,1,0,1,0,0|1,0,0]=3 328 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,1,0,1,0,0|1,0,1]=4 329 B8R1.4 CC1CCOC(O1)C S346918 [0,1,0,1,0,0|1,0,1]=4 330 B8R1.4 CC1CCOS(=O)O1 S359173 [0,1,0,1,0,0|1,0,0]=3 331 B8R1.4 CC1CSCC(O1)C S347396 [0,1,0,1,0,0|1,0,1]=4 332 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,1,0,1,0,0|1,0,1]=4 333 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,1,0,1,0,0|1,0,0]=3 334 B8R1.4 OC1C=C(CCC1)Br T262986 [0,1,0,1,0,0|2,0,0]=4 335 B8R1.18 CC1=C(OC(=O)O1)C TMT00459 [0,1,0,1,0,0|0,0,2]=4 336 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [0,1,0,1,0,0|1,0,1]=4 337 B8R1.18 CC1=NC(OC1C)C CDS001470 [0,1,0,1,0,0|2,0,0]=4 338 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,1,0,0|0,0,0]=2 339 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,1,0,1,0,0|0,0,0]=2 340 B8R1.40 NCC(=O)NC1CC1 CBR00910 [0,1,0,1,0,0|2,0,0]=4 341 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,1,0,1,0,0|0,0,0]=2 342 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,1,0,1,0,0|1,0,0]=3 343 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,1,0,1,0,0|2,0,0]=4 344 B8R1.83 COC(=O)C1CC1C EME00059 [0,1,0,1,0,0|2,0,0]=4 345 B8R1.2 CCC1=NCCCS1 PH008217 [0,1,0,1,0,0|1,1,0]=4 346 B8R1.2 CCC1=NOCCO1 PH016313 [0,1,0,1,0,0|0,0,1]=3 347 B8R1.2 CCC1CNCCO1 CDS009046 [0,1,0,1,0,0|1,0,1]=4 348 B8R1.2 NCC1=CCCCC1 CBR00863 [0,1,0,1,0,0|2,0,0]=4 349 B8R1.2 NCC1CCCCO1 CDS006458 [0,1,0,1,0,0|1,0,1]=4 350 B8R1.2 NCC1CCCCO1 CDS006719 [0,1,0,1,0,0|1,0,1]=4 351 B8R1.2 O=CC1=COCCO1 CDS007966 [0,1,0,1,0,0|1,0,1]=4 352 B8R1.2 O=CC1CCCCO1 CDS019507 [0,1,0,1,0,0|0,0,1]=3 353 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,1,0,1,0,0|2,0,0]=4 354 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,1,0,1,0,0|1,0,1]=4 355 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,1,0,1,0,0|1,0,0]=3 356 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,1,0,1,0,0|1,0,0]=3 357 B8R1.3 O=C1CCC(CC1)O T292184 [0,1,0,1,0,0|1,0,0]=3 358 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,1,0,1,0,0|1,0,0]=3 359 B8R1.5 CC1SCCNC1=O R305707 [0,1,0,1,0,0|1,0,0]=3 360 B8R1.5 FC1=C(CCCC1)Br S896187 [0,1,0,1,0,0|2,0,0]=4 361 B8R1.5 NC1CCCNC1=O CDS020148 [0,1,0,1,0,0|1,0,0]=3 362 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,1,0,1,0,0|1,0,0]=3 363 B8R1.5 O=C1CCOCC1F SYX00096 [0,1,0,1,0,0|2,0,0]=4 364 B8R1.5 OC1CCCC=C1Br T272590 [0,1,0,1,0,0|2,0,0]=4 365 B8R1.22 CC1=NCCCCN1 S168785 [0,1,0,1,0,0|2,0,0]=4 366 B8R1.22 CC1CCCCCO1 T168866 [0,1,0,1,0,0|1,0,1]=4 367 B8R1.22 O=C1CCSCCN1 SYX00233 [0,1,0,1,0,0|1,0,0]=3 368 B8R1.22 O=C1CNCCCN1 CDS019453 [0,1,0,1,0,0|1,0,0]=3 369 B8R1.22 O=C1CSCCSC1 CBR01192 [0,1,0,1,0,0|1,1,0]=4 370 B8R1.22 OC1CCCCCO1 S866032 [0,1,0,1,0,0|0,0,2]=4 371 B8R1.22 S=C1NCCCCN1 PH000173 [0,1,0,1,0,0|1,1,0]=4 372 B8R1.38 COC(=O)C1CCC1 S851957 [0,1,0,1,0,0|2,0,0]=4 373 B8R1.38 COC(=O)C1CNC1 CDS005119 [0,1,0,1,0,0|2,0,0]=4 374 B8R1.50 CC1=NOC(=O)C1C PH007712 [0,1,0,1,0,0|0,0,1]=3 375 B8R1.50 CC1C(=O)COC1=O S839418 [0,1,0,1,0,0|0,0,1]=3 376 B8R1.7 CC(N)C1=CCCO1 PH018924 [0,1,0,1,0,0|1,0,0]=3 377 B8R1.19 CC1(CCOC1O)C T274453 [0,1,0,1,0,0|0,0,2]=4 378 B8R1.19 CC1CCCS1(=O)=O S566659 [0,1,0,1,0,0|2,0,0]=4 379 B8R1.19 CN1CCOS1(=O)=O SYX00442 [0,1,0,1,0,0|2,0,0]=4 380 B8R1.37 CCCC(=O)N1CC1 S406996 [0,1,0,1,0,0|1,0,0]=3 381 B8R1.54 CC(C)C(=O)C1CC1 CDS023680 [0,1,0,1,0,0|1,0,0]=3 382 B8R1.54 CC(C)C(=O)N1CC1 S432822 [0,1,0,1,0,0|1,0,0]=3 383 B8R1.8 CCCC1=NCCO1 S396397 [0,1,0,1,0,0|1,0,0]=3 384 B8R1.8 CCCC1OCCO1 S364665 [0,1,0,1,0,0|0,0,2]=4 385 B8R1.8 CCOC1CCNC1 CDS023169 [0,1,0,1,0,0|1,0,1]=4 386 B8R1.11 CC1CCC=C1C#N T238554 [0,1,0,1,0,0|2,0,0]=4 387 B8R1.11 CCC1CCNC1=O CBR01663 [0,1,0,1,0,0|1,0,0]=3 388 B8R1.11 N#CC1CCCC1=O CDS020714 [0,1,0,1,0,0|1,0,1]=4 389 B8R1.11 O=C1CCCN1CO S362557 [0,1,0,1,0,0|2,0,0]=4 390 B8R1.39 COC(=O)C1(CC1)N CDS020064 [0,1,0,1,0,0|2,0,0]=4