0 B7R0.7 C/C=C/C(O)CCC S417386 [0,0,0,0,0,0|0,0,4]=4 1 B7R0.7 C=CCC(O)CCC S350389 [0,0,0,0,0,0|0,0,4]=4 2 B7R0.7 CCC/C(=C/C#N)/C PH010112 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.7 CCCC(C)CC#N PH002982 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.7 CCCC(Cl)CCC S563323 [0,0,0,0,0,0|1,0,1]=2 5 B7R0.7 CCCC(S)CCO CDS001520 [0,0,0,0,0,0|1,1,1]=3 6 B7R0.7 CCCS(=O)CCC S440973 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.7 CCNC(=O)CC#N OTV000131 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.7 CCOC(=O)CCI T255378 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.7 CCOC(=O)CNC PH000310 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.7 CCOC(=O)CNN CDS009912 [0,0,0,0,0,0|3,0,0]=3 11 B7R0.7 CCOC(=O)NNC PH007943 [0,0,0,0,0,0|3,0,0]=3 12 B7R0.7 CCOC(=O)NOC PH005154 [0,0,0,0,0,0|3,0,0]=3 13 B7R0.7 CCOC(C)CCO S322008 [0,0,0,0,0,0|3,0,1]=4 14 B7R0.7 CCOC(C)CNC CBR01487 [0,0,0,0,0,0|3,0,1]=4 15 B7R0.7 CCSC(=O)SCC S189634 [0,0,0,0,0,0|2,0,0]=2 16 B7R0.7 CSCC(O)CSC R227919 [0,0,0,0,0,0|2,0,2]=4 17 B6R0.1 C=C(CO)CCO T293814 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.1 CC/C=C(\C)/CC R289574 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.1 CC/C=C(\C)/CC R289582 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.1 CC/C=C(\C)/CO S888702 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.1 CCC(=O)COC CDS024044 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.1 CCC(=O)OCS PH000959 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.1 CCC(C)CCN CBR00385 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.1 CCCC(C)NC PH018184 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.1 CCCC(N)CC CBR01120 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.1 CCNC(=O)CBr CBR01984 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.1 CCNC(=O)CCl TMT00299 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.1 CCNC(C)CC CBR00870 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.1 CCOC(=O)NC PH010865 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.1 CCOC(=O)N[O-] S859273 [1,0,0,0,0,0|3,0,0]=4 31 B6R0.1 CCSC(=O)CC CDS001498 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.1 CC[C@H](N)COC PH019017 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.1 CNCC(=O)NC CBR00235 [1,0,0,0,0,0|2,0,0]=3 34 B6R0.1 CNCC(=O)OC PH006931 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.1 [Li]OC(=O)CCC S813958 [1,0,0,0,0,0|2,0,0]=3 36 B6R0.6 C=CCSCCC S357391 [1,0,0,0,0,0|1,0,2]=4 37 B6R0.6 CCCCCSC S357952 [1,0,0,0,0,0|1,0,1]=3 38 B6R0.6 CCCNCCC R580155 [1,0,0,0,0,0|1,0,0]=2 39 B6R0.6 CCCOCC#N PH011429 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.6 CCCSCCO S408859 [1,0,0,0,0,0|2,0,0]=3 41 B6R0.6 CCSCCCO PH017932 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.6 CCS[PbH2]SCC S550000 [1,0,0,0,0,0|3,0,0]=4 43 B6R0.6 FCCCCCBr CBR02103 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.6 NCCOCCN CDS000024 [1,0,0,0,0,0|3,0,0]=4 45 B6R0.6 NCCSCCO S449539 [1,0,0,0,0,0|3,0,0]=4 46 B8R0.1 C#CCNC(=O)CCCl S893137 [0,1,0,0,0,0|1,0,2]=4 47 B8R0.1 C#CCNC(=O)COC CDS023428 [0,1,0,0,0,0|1,0,2]=4 48 B8R0.1 C=CCNC(=O)OCC S361445 [0,1,0,0,0,0|1,0,2]=4 49 B8R0.1 CC=CC(=O)NCCC T173770 [0,1,0,0,0,0|0,0,2]=3 50 B8R0.1 CCCC(O)CCCO S838322 [0,1,0,0,0,0|0,0,2]=3 51 B8R0.1 CCCCC(=O)CCC S456489 [0,1,0,0,0,0|0,0,0]=1 52 B8R0.1 CCCCN(C)CCN PH014575 [0,1,0,0,0,0|3,0,0]=4 53 B8R0.1 CCCCN(C)CCO PH017931 [0,1,0,0,0,0|3,0,0]=4 54 B8R0.1 CCCNC(=O)NCC S805858 [0,1,0,0,0,0|1,0,0]=2 55 B8R0.1 CCCNC(=O)OCC S361909 [0,1,0,0,0,0|1,0,0]=2 56 B8R0.1 CCOC(=O)CCC#N PH003642 [0,1,0,0,0,0|1,0,1]=3 57 B8R0.1 CCOC(=O)CCOC CDS025273 [0,1,0,0,0,0|1,0,0]=2 58 B8R0.1 CCOC(=O)CSC#N PH001910 [0,1,0,0,0,0|2,0,1]=4 59 B8R0.1 CCOC(=O)NCCO S391980 [0,1,0,0,0,0|2,0,0]=3 60 B8R0.1 N#CCC(=O)NCCO S550701 [0,1,0,0,0,0|2,0,1]=4 61 B8R0.3 C#CC(O)C(=O)OCC CDS000110 [0,1,0,0,0,0|1,0,2]=4 62 B8R0.3 CCCC(=O)C(Br)CC PH011136 [0,1,0,0,0,0|0,0,0]=1 63 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,1,0,0,0,0|0,0,3]=4 64 B8R0.3 CCCC(O)C(C)CC S412430 [0,1,0,0,0,0|0,0,2]=3 65 B8R0.3 CCOC(=O)C(Cl)CC S918407 [0,1,0,0,0,0|1,0,0]=2 66 B8R0.3 CCOC(=O)C(F)CC S431370 [0,1,0,0,0,0|1,0,0]=2 67 B8R0.3 CCOC(=O)[C@H](N)CO PH015186 [0,1,0,0,0,0|2,0,0]=3 68 B8R0.5 C/C=C/C(=O)NC(C)C PH006962 [0,1,0,0,0,0|1,0,2]=4 69 B8R0.5 CC(C)OC(=O)CC#N S615137 [0,1,0,0,0,0|2,0,1]=4 70 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,1,0,0,0,0|0,0,1]=2 71 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,1,0,0,0,0|1,0,1]=3 72 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,1,0,0,0,0|2,0,1]=4 73 B8R0.5 CCOC(=O)NC(C)C PH000346 [0,1,0,0,0,0|2,0,0]=3 74 B8R0.22 C(=O)N(CCO)CCO S617296 [0,1,0,0,0,0|3,0,0]=4 75 B8R0.22 CCCC(C=O)CCC PH014413 [0,1,0,0,0,0|0,0,1]=2 76 B8R0.30 CCCC(C)(O)CCC S431621 [0,1,0,0,0,0|0,0,2]=3 77 B8R0.30 CCCS(=O)(=O)CCCl R397296 [0,1,0,0,0,0|2,0,0]=3 78 B8R0.30 CCOP(=O)(O)OCC CDS000320 [0,1,0,0,0,0|3,0,0]=4 79 B8R0.30 O=S(=O)(CCBr)CCBr S367044 [0,1,0,0,0,0|3,0,0]=4 80 B8R0.30 O=S(=O)(CCO)CCO S222836 [0,1,0,0,0,0|3,0,0]=4 81 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,0,0,1,0,0|0,0,2]=3 82 B8R1.4 CC1CC(CCN1)O CDS008819 [0,0,0,1,0,0|1,0,2]=4 83 B8R1.4 CC1CCCC(C1)N CDS007614 [0,0,0,1,0,0|1,0,1]=3 84 B8R1.4 CC1CCCC(C1)S CDS023316 [0,0,0,1,0,0|0,1,1]=3 85 B8R1.4 CC1CCOS(=O)O1 S359173 [0,0,0,1,0,0|3,0,0]=4 86 B8R1.4 CN1CCCC(C1)N CDS007772 [0,0,0,1,0,0|2,0,1]=4 87 B8R1.4 C[C@H]1CN(CCN1)C CDS008983 [0,0,0,1,0,0|3,0,0]=4 88 B8R1.4 N1C(CCCC1C)C S379425 [0,0,0,1,0,0|2,0,1]=4 89 B8R1.4 N1C(CCCC1C)C S379727 [0,0,0,1,0,0|2,0,1]=4 90 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,0,0,1,0,0|1,0,2]=4 91 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,0,0,1,0,0|2,0,0]=3 92 B8R1.4 O=S1CCCS(=O)C1 L165794 [0,0,0,1,0,0|3,0,0]=4 93 B8R1.4 OC1C=C(CCC1)Br T262986 [0,0,0,1,0,0|2,0,1]=4 94 B8R1.8 CCCC1=NCCO1 S396397 [0,0,0,1,0,0|1,0,1]=3 95 B8R1.8 CCCC1C=CCC1 R289795 [0,0,0,1,0,0|1,0,2]=4 96 B8R1.8 CCCC1OCCO1 S364665 [0,0,0,1,0,0|1,0,2]=4 97 B8R1.8 CCNC1CCCC1 CBR00868 [0,0,0,1,0,0|2,0,1]=4 98 B8R1.8 ClCCN1CCCC1 CDS008148 [0,0,0,1,0,0|3,0,0]=4 99 B8R1.8 NCCC1CCCC1 CDS008185 [0,0,0,1,0,0|2,0,1]=4 100 B8R1.8 NCCC1CCCC1 T175072 [0,0,0,1,0,0|2,0,1]=4 101 B8R1.11 CCC1CCNC1=O CBR01663 [0,0,0,1,0,0|1,0,0]=2 102 B8R1.11 CN1CCCC1CCl CBR02411 [0,0,0,1,0,0|3,0,0]=4 103 B8R1.11 CN1CCCC1CN CBR00699 [0,0,0,1,0,0|3,0,0]=4 104 B8R1.11 CN1CCCC1CO CDS011078 [0,0,0,1,0,0|3,0,0]=4 105 B8R1.11 N#CC1CCCC1=O CDS020714 [0,0,0,1,0,0|1,0,1]=3 106 B8R1.11 N[C@H]1CCC[C@H]1CO BBO000401 [0,0,0,1,0,0|2,0,1]=4 107 B8R1.11 O=C1CCCN1CO S362557 [0,0,0,1,0,0|2,0,0]=3 108 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,0,0,1,0,0|1,0,0]=2 109 B8R1.22 CC1=NCCCCN1 S168785 [0,0,0,1,0,0|3,0,0]=4 110 B8R1.22 CC1CCCCCO1 T168866 [0,0,0,1,0,0|2,0,1]=4 111 B8R1.22 O=C1CCSCCN1 SYX00233 [0,0,0,1,0,0|2,0,0]=3 112 B8R1.22 O=C1CNCCCN1 CDS019453 [0,0,0,1,0,0|2,0,0]=3 113 B8R1.22 O=C1CSCCSC1 CBR01192 [0,0,0,1,0,0|2,0,0]=3 114 B8R1.22 OC1CCCCCO1 S866032 [0,0,0,1,0,0|1,0,2]=4 115 B8R1.22 S=C1NCCCCN1 PH000173 [0,0,0,1,0,0|2,1,0]=4 116 B8R1.37 CCCC(=O)N1CC1 S406996 [0,0,0,1,0,0|1,0,0]=2 117 B5R0.1 C=C(C)CSC S866024 [2,0,0,0,0,0|2,0,0]=4 118 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|1,0,0]=3 119 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|1,0,0]=3 120 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|2,0,0]=4 121 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|2,0,0]=4 122 B5R0.2 CCC/C=N/O S429139 [2,0,0,0,0,0|2,0,0]=4 123 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|1,0,0]=3 124 B5R0.2 CCCC[Hg]Cl S829617 [2,0,0,0,0,0|2,0,0]=4 125 B5R0.2 CCCNCC CDS000615 [2,0,0,0,0,0|1,0,0]=3 126 B5R0.2 CCCOCC CDS000380 [2,0,0,0,0,0|1,0,0]=3 127 B5R0.2 CCNNCC S814563 [2,0,0,0,0,0|2,0,0]=4 128 B5R0.2 CCOCCN CDS000379 [2,0,0,0,0,0|2,0,0]=4 129 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|2,0,0]=4 130 B5R0.2 CNCCCBr PH013730 [2,0,0,0,0,0|2,0,0]=4 131 B5R0.2 COCCSC S698245 [2,0,0,0,0,0|2,0,0]=4 132 B5R0.3 CCC(=O)CO R277614 [2,0,0,0,0,0|1,0,0]=3 133 B5R0.3 CCC(N)CC TMT00064 [2,0,0,0,0,0|1,0,1]=4 134 B5R0.3 CCN(O)CC S623067 [2,0,0,0,0,0|1,0,1]=4 135 B5R0.3 CC[Tl](Br)CC S837075 [2,0,0,0,0,0|2,0,0]=4 136 B5R0.3 CC[Tl](I)CC S837083 [2,0,0,0,0,0|2,0,0]=4 137 B5R0.3 CNC(=O)CCl OTV000964 [2,0,0,0,0,0|2,0,0]=4 138 B7R0.2 C=C(CO)CC(C)C T296279 [1,1,0,0,0,0|2,0,0]=4 139 B7R0.2 CC(C)CC(=O)C#N R260371 [1,1,0,0,0,0|1,0,1]=4 140 B7R0.2 CC(C)OC(=O)CS S593931 [1,1,0,0,0,0|2,0,0]=4 141 B7R0.2 CCC(=O)OC(C)C CDS000574 [1,1,0,0,0,0|1,0,0]=3 142 B7R0.2 CCC(O)CC(C)C S447455 [1,1,0,0,0,0|0,0,2]=4 143 B7R0.2 CCC(O)CC(C)O PH001987 [1,1,0,0,0,0|0,0,2]=4 144 B7R0.2 COC(=O)CC(C)Cl S559458 [1,1,0,0,0,0|1,0,0]=3 145 B7R0.2 COC(=O)NC(C)C PH006940 [1,1,0,0,0,0|2,0,0]=4 146 B7R0.3 C(=C(/C)\CC)\CCO T295590 [1,1,0,0,0,0|1,0,1]=4 147 B7R0.3 C=C(CC)CCCC CDS000215 [1,1,0,0,0,0|1,0,0]=3 148 B7R0.3 CCC#CC(=O)OC T242845 [1,1,0,0,0,0|1,0,1]=4 149 B7R0.3 CCCCC(N)CC CDS021471 [1,1,0,0,0,0|1,0,1]=4 150 B7R0.3 CCCNC(=O)CCl OTV000047 [1,1,0,0,0,0|1,0,0]=3 151 B7R0.3 CCCNC(=S)NC S512176 [1,1,0,0,0,0|1,1,0]=4 152 B7R0.3 CCCOC(=O)CBr PH011324 [1,1,0,0,0,0|1,0,0]=3 153 B7R0.3 CCCOC(=O)CCl S431443 [1,1,0,0,0,0|1,0,0]=3 154 B7R0.3 CCCOC(=O)CN PH019063 [1,1,0,0,0,0|1,0,0]=3 155 B7R0.3 CCCSC(C)CC S570672 [1,1,0,0,0,0|1,0,1]=4 156 B7R0.3 CCOCC(=O)OC EME00071 [1,1,0,0,0,0|1,0,0]=3 157 B7R0.3 CCSCS(=O)CC S697834 [1,1,0,0,0,0|1,0,0]=3 158 B7R0.3 CNC(=O)OCCCl L163082 [1,1,0,0,0,0|2,0,0]=4 159 B7R0.3 CNC(=O)OCCO S392650 [1,1,0,0,0,0|2,0,0]=4 160 B7R0.3 CNCCC(=O)NC CBR01261 [1,1,0,0,0,0|1,0,0]=3 161 B7R0.3 COC(=O)CCC#N S369640 [1,1,0,0,0,0|1,0,1]=4 162 B7R0.3 COCCC(=O)NN CDS018970 [1,1,0,0,0,0|2,0,0]=4 163 B7R0.3 NNC(=O)CCCO CDS001562 [1,1,0,0,0,0|2,0,0]=4 164 B7R0.5 C=C(CCC)C(C)C R289221 [1,1,0,0,0,0|1,0,0]=3 165 B7R0.5 CC/C=C(\C)/C(C)C R289558 [1,1,0,0,0,0|1,0,1]=4 166 B7R0.5 CCCC(=C(C)C)C R289469 [1,1,0,0,0,0|1,0,1]=4 167 B7R0.5 CCCC(C)C(C)O S433373 [1,1,0,0,0,0|1,0,1]=4 168 B7R0.5 CCOC(=O)C(Br)Br PH011431 [1,1,0,0,0,0|2,0,0]=4 169 B7R0.5 CCOC(=O)C(C)N CDS015013 [1,1,0,0,0,0|1,0,0]=3 170 B7R0.5 CCOC(=O)N(C)C PH001938 [1,1,0,0,0,0|2,0,0]=4 171 B7R0.5 CCOC(=O)N(C)N PH007944 [1,1,0,0,0,0|2,0,0]=4 172 B7R0.5 CN(C)C(=O)CCN CBR00920 [1,1,0,0,0,0|2,0,0]=4 173 B7R0.5 CNCC(=O)N(C)C CDS007544 [1,1,0,0,0,0|2,0,0]=4 174 B7R0.5 COCC(=O)C(C)C CDS024045 [1,1,0,0,0,0|1,0,0]=3 175 B7R0.5 CSCC(=O)N(C)C PH007257 [1,1,0,0,0,0|2,0,0]=4 176 B7R0.10 CCC(=O)C(O)CC CDS000463 [1,1,0,0,0,0|0,0,0]=2 177 B7R0.10 CNC(C)C(=O)OC CBR01417 [1,1,0,0,0,0|2,0,0]=4 178 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [1,1,0,0,0,0|2,0,0]=4 179 B7R0.10 COC(=O)[C@H](N)CS PH013124 [1,1,0,0,0,0|2,0,0]=4 180 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [1,1,0,0,0,0|2,0,0]=4 181 B7R0.11 CCCC(C)(C)CC R289418 [1,1,0,0,0,0|1,0,1]=4 182 B7R0.11 CCCC(C)(O)CC S426865 [1,1,0,0,0,0|0,0,2]=4 183 B7R0.11 CCC[N+](C)(C)CC S765708 [1,1,0,0,0,0|2,0,0]=4 184 B7R0.11 CCS(=O)(=O)CCCl CDS011744 [1,1,0,0,0,0|2,0,0]=4 185 B7R0.11 CCS(=O)(=O)CCN CBR00923 [1,1,0,0,0,0|2,0,0]=4 186 B7R0.11 CCS(=O)(=O)CCO PH010969 [1,1,0,0,0,0|2,0,0]=4 187 B7R0.1 CCCCCC[Hg]Cl S572519 [1,1,0,0,0,0|1,0,1]=4 188 B7R0.1 CCCCSCCC S367192 [1,1,0,0,0,0|0,0,1]=3 189 B7R0.1 CCCCSCCO S527408 [1,1,0,0,0,0|1,0,1]=4 190 B7R0.1 CCCNCCC#N PH017151 [1,1,0,0,0,0|1,0,1]=4 191 B7R0.1 CCCOCCCN CDS000217 [1,1,0,0,0,0|1,0,0]=3 192 B7R0.1 CCSCCSCC S347876 [1,1,0,0,0,0|1,0,1]=4 193 B7R0.1 CNCCCCCO PH007838 [1,1,0,0,0,0|1,0,1]=4 194 B7R0.1 CNCCNCCO S522449 [1,1,0,0,0,0|2,0,0]=4 195 B7R0.1 COCC/C=C/CCl S359556 [1,1,0,0,0,0|1,0,1]=4 196 B7R0.1 COCCCCCO PH003271 [1,1,0,0,0,0|1,0,1]=4 197 B7R0.1 COCCOCCN CDS022898 [1,1,0,0,0,0|2,0,0]=4 198 B7R0.1 COCCSCCO PH010752 [1,1,0,0,0,0|2,0,0]=4 199 B7R0.1 NCCCNCCO S446831 [1,1,0,0,0,0|2,0,0]=4 200 B7R0.1 NCCNCCCO CDS000635 [1,1,0,0,0,0|2,0,0]=4 201 B7R0.1 OCCCNCCO S408409 [1,1,0,0,0,0|2,0,0]=4 202 B7R0.4 CC(C)CNCCO CBR01428 [1,1,0,0,0,0|2,0,0]=4 203 B7R0.4 CC(C)CSCCO PH017930 [1,1,0,0,0,0|2,0,0]=4 204 B7R0.4 CC(O)CNCCN S438324 [1,1,0,0,0,0|2,0,0]=4 205 B7R0.4 CC(O)CNCCO S361372 [1,1,0,0,0,0|2,0,0]=4 206 B7R0.4 CC/C=C/CC(C)C R289604 [1,1,0,0,0,0|0,0,1]=3 207 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,1,0,0,0,0|0,0,2]=4 208 B7R0.4 CCC/C=C/C(C)C R289590 [1,1,0,0,0,0|0,0,1]=3 209 B7R0.4 CCC/C=C/C(C)C S369713 [1,1,0,0,0,0|0,0,1]=3 210 B7R0.4 CCCCCC(C)Cl CDS000285 [1,1,0,0,0,0|0,0,1]=3 211 B7R0.4 CCCCSC(C)C S570605 [1,1,0,0,0,0|1,0,1]=4 212 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,1,0,0,0,0|1,0,0]=3 213 B7R0.4 CCCSCC(C)C S547131 [1,1,0,0,0,0|1,0,0]=3 214 B7R0.4 COCCCC(C)O S671169 [1,1,0,0,0,0|1,0,1]=4 215 B9R0.4 CC(=O)CC(=O)OCCCl PH003373 [0,2,0,0,0,0|1,0,1]=4 216 B9R0.4 CC(C)NC(=O)NCCCl R592358 [0,2,0,0,0,0|2,0,0]=4 217 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [0,2,0,0,0,0|0,0,1]=3 218 B9R0.4 CCCCC(=O)CC(=O)C S839590 [0,2,0,0,0,0|0,0,1]=3 219 B9R0.4 CCCNC(=O)CC(=O)C R466107 [0,2,0,0,0,0|0,0,1]=3 220 B9R0.4 CCCOC(=O)CC(=O)C CDS000562 [0,2,0,0,0,0|0,0,1]=3 221 B9R0.5 C(=C/C(=O)CCCC#N)\C T270555 [0,2,0,0,0,0|0,0,2]=4 222 B9R0.5 CCCCCC(=O)CCC S411825 [0,2,0,0,0,0|0,0,0]=2 223 B9R0.5 CCCCCC(C)CCC S431648 [0,2,0,0,0,0|1,0,1]=4 224 B9R0.5 CCCCNC(=O)CC#N PH010800 [0,2,0,0,0,0|1,0,1]=4 225 B9R0.5 CCCCNC(=O)CCC EME00389 [0,2,0,0,0,0|0,0,0]=2 226 B9R0.5 CCCCNC(=O)CNC CBR01986 [0,2,0,0,0,0|1,0,0]=3 227 B9R0.5 CCCCNC(=O)NCC S802077 [0,2,0,0,0,0|1,0,0]=3 228 B9R0.5 CCCCNC(=O)OCC S406988 [0,2,0,0,0,0|1,0,0]=3 229 B9R0.5 CCNC(=O)NCCCO S804738 [0,2,0,0,0,0|1,0,0]=3 230 B9R0.5 CCNC(=O)NCCOC S804746 [0,2,0,0,0,0|1,0,0]=3 231 B9R0.5 CCOC(=O)CCCCI S677175 [0,2,0,0,0,0|1,0,0]=3 232 B9R0.5 CCOC(=O)CCCCN CDS023812 [0,2,0,0,0,0|1,0,0]=3 233 B9R0.5 CCOC(=O)CCN=C=S CDS000897 [0,2,0,0,0,0|1,0,1]=4 234 B9R0.5 CCOC(=O)NCCCBr PH001320 [0,2,0,0,0,0|1,0,0]=3 235 B9R0.5 [C-]#[N+]CCCC(=O)OCC PH015035 [0,2,0,0,0,0|1,0,0]=3 236 B9R0.8 CCCCC(=O)C(C)CC S431486 [0,2,0,0,0,0|0,0,0]=2 237 B9R0.8 CCCCC(O)C(C)CC S417467 [0,2,0,0,0,0|0,0,2]=4 238 B9R0.8 CCCOC(=O)C(C)CC CDS000542 [0,2,0,0,0,0|0,0,0]=2 239 B9R0.18 C#CCNC(=O)CNCC PH014819 [0,2,0,0,0,0|0,0,2]=4 240 B9R0.18 C=CCCC(=O)CCC=C T272388 [0,2,0,0,0,0|0,0,2]=4 241 B9R0.18 CCCNC(=S)NCCC S521264 [0,2,0,0,0,0|0,1,0]=3 242 B9R0.18 CCOCC(O)COCC S433292 [0,2,0,0,0,0|0,0,2]=4 243 B9R0.18 CNCCN(C)CCNC S388483 [0,2,0,0,0,0|2,0,0]=4 244 B9R0.18 COCCN(O)CCOC PH004050 [0,2,0,0,0,0|1,0,1]=4 245 B9R0.18 O=C(CCCO)NCCO PH008175 [0,2,0,0,0,0|1,0,0]=3 246 B9R0.18 O=C(NCCCl)OCCCl R416347 [0,2,0,0,0,0|2,0,0]=4 247 B9R0.18 [NH2+](CC)CC(=O)OCC=C R240648 [0,2,0,0,0,0|0,0,2]=4 248 B9R0.34 C#C[C@@H](N)CC(=O)OCC PH016355 [0,2,0,0,0,0|1,0,1]=4 249 B9R0.34 CCOC(=O)CN(C)C#N S348236 [0,2,0,0,0,0|2,0,0]=4 250 B9R0.35 CCCC(=O)C(O)CCC S705500 [0,2,0,0,0,0|0,0,0]=2 251 B9R0.35 CCCC(O)C(O)CCC PH008194 [0,2,0,0,0,0|0,0,2]=4 252 B9R0.35 CCC[C@H](N)C(=O)OCC CDS021016 [0,2,0,0,0,0|1,0,0]=3 253 B9R0.35 CCNC(=O)C(=O)NCC L158526 [0,2,0,0,0,0|1,0,1]=4 254 B9R0.40 CCCCN(C=O)CCO PH000614 [0,2,0,0,0,0|2,0,0]=4 255 B9R0.48 C=C(C)CNC(=O)NCC S805793 [0,2,0,0,0,0|1,0,1]=4 256 B9R0.48 C=C(C)CNC(=O)OCC S36022 [0,2,0,0,0,0|1,0,1]=4 257 B9R0.48 C=C(Cl)CCC(=O)OCC T277177 [0,2,0,0,0,0|1,0,1]=4 258 B9R0.6 CCCC(O)C(C)C(C)O S405051 [0,2,0,0,0,0|0,0,2]=4 259 B9R0.6 CCOC(=O)C(Br)C(C)Br S361623 [0,2,0,0,0,0|1,0,0]=3 260 B9R0.6 CCOC(=O)C(Br)C(C)C CDS001494 [0,2,0,0,0,0|1,0,0]=3 261 B9R0.19 CCOC(=O)C(C)(Br)CBr S361631 [0,2,0,0,0,0|2,0,0]=4 262 B9R0.19 CCOC(=O)C(C)(C)CN CDS009124 [0,2,0,0,0,0|2,0,0]=4 263 B9R0.23 CC(C)OC(=O)C(N)CO S949876 [0,2,0,0,0,0|2,0,0]=4 264 B9R0.37 CCCC(=O)C(CC)CC S504769 [0,2,0,0,0,0|0,0,0]=2 265 B9R0.37 CCN(CC)C(=O)CCN CDS005055 [0,2,0,0,0,0|2,0,0]=4 266 B9R0.37 CCOC(=O)/C(=N/O)/CC S837296 [0,2,0,0,0,0|1,0,1]=4 267 B9R0.37 CCOC(=O)C(CC)CN PH016204 [0,2,0,0,0,0|1,0,0]=3 268 B9R0.37 CCOC(=O)N(CC)OC PH008534 [0,2,0,0,0,0|2,0,0]=4 269 B9R0.44 CCCC(=O)OC(C)(C)C PH007526 [0,2,0,0,0,0|1,0,0]=3 270 B9R0.44 CCOC(=O)CC(C)(C)C S547093 [0,2,0,0,0,0|1,0,0]=3 271 B9R0.53 CC(C)CS(=O)CC(C)C S767905 [0,2,0,0,0,0|1,0,0]=3 272 B9R0.15 CC/C=C(\CCC)/C(=O)O PH002965 [0,2,0,0,0,0|0,0,1]=3 273 B9R0.15 CCCC(CCC)C(=O)Cl CDS001452 [0,2,0,0,0,0|0,0,1]=3 274 B9R0.17 CCCN(CC#N)CCC S347744 [0,2,0,0,0,0|2,0,0]=4 275 B9R0.17 CCCN(CCC)CCC S429384 [0,2,0,0,0,0|2,0,0]=4 276 B9R0.17 CCCN(CCC)CCC S503630 [0,2,0,0,0,0|2,0,0]=4 277 B9R0.17 CCCN(CCC)CCN PH014853 [0,2,0,0,0,0|2,0,0]=4 278 B9R0.17 CCCP(CCC)CCC S741892 [0,2,0,0,0,0|2,0,0]=4 279 B7R1.1 CC=C1CCCC1 S431559 [1,0,0,1,0,0|1,0,1]=4 280 B7R1.1 COC1=NCCC1 PH000359 [1,0,0,1,0,0|2,0,0]=4 281 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|1,0,0]=3 282 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,1,0,0|2,0,0]=4 283 B7R1.2 CC1OC(=O)CS1 PH007278 [1,0,0,1,0,0|2,0,0]=4 284 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,1,0,0|2,0,0]=4 285 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|2,0,0]=4 286 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|2,0,0]=4 287 B7R1.3 IC1=CCCCC1 PH008510 [1,0,0,1,0,0|1,0,1]=4 288 B7R1.3 NC1CCCCC1 S512877 [1,0,0,1,0,0|1,0,1]=4 289 B7R1.3 NC1CCCCC1 S669822 [1,0,0,1,0,0|1,0,1]=4 290 B7R1.3 NC1CCCCC1 S926507 [1,0,0,1,0,0|1,0,1]=4 291 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,1,0,0|1,0,0]=3 292 B7R1.3 O=C1COCCN1 T160245 [1,0,0,1,0,0|2,0,0]=4 293 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|2,0,0]=4 294 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,1,0,0|2,0,0]=4 295 B7R1.3 O=C1NCCCN1 S436712 [1,0,0,1,0,0|2,0,0]=4 296 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,1,0,0|2,0,0]=4 297 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,1,0,0|2,0,0]=4 298 B7R1.3 O=S1CCCSC1 S885002 [1,0,0,1,0,0|2,0,0]=4 299 B7R1.3 O=S1CCNCC1 CDS019871 [1,0,0,1,0,0|2,0,0]=4 300 B7R1.4 CC1=C(CCC1)Br T256854 [1,0,0,1,0,0|1,0,1]=4 301 B7R1.4 CC1CCCC1C R289701 [1,0,0,1,0,0|1,0,1]=4 302 B7R1.4 CC1CCCC1O CDS001174 [1,0,0,1,0,0|0,0,2]=4 303 B7R1.4 CN1CCNC1=O CDS006142 [1,0,0,1,0,0|2,0,0]=4 304 B7R1.4 NC1CCOC1=O CDS012715 [1,0,0,1,0,0|2,0,0]=4 305 B7R1.4 NC1CCSC1=O S784036 [1,0,0,1,0,0|2,0,0]=4 306 B7R1.4 N[C@H]1CCNC1=O CDS010107 [1,0,0,1,0,0|2,0,0]=4 307 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [1,0,0,1,0,0|2,0,0]=4 308 B7R1.15 CC1NC(=O)C1C T173835 [1,0,0,1,0,0|1,0,0]=3 309 B7R1.15 CC1NC(=O)C1C T173843 [1,0,0,1,0,0|1,0,0]=3 310 B7R1.21 CCCC1(CC1)N CBR00865 [1,0,0,1,0,0|1,0,1]=4 311 B7R1.22 CCC(=O)C1CC1 CDS023679 [1,0,0,1,0,0|0,0,0]=2 312 B7R1.22 CCC(N)C1CC1 CBR01739 [1,0,0,1,0,0|1,0,1]=4 313 B7R1.22 CNC(=O)C1CC1 S261831 [1,0,0,1,0,0|1,0,0]=3 314 B7R1.22 COC(=O)N1CC1 T175501 [1,0,0,1,0,0|2,0,0]=4 315 B7R1.22 NNC(=O)C1CC1 PH010669 [1,0,0,1,0,0|2,0,0]=4 316 B7R1.22 O=C(CBr)C1CC1 TMT00623 [1,0,0,1,0,0|1,0,0]=3 317 B7R1.7 CCCNC1CC1 CBR00141 [1,0,0,1,0,0|1,0,0]=3 318 B7R1.7 CCNCC1CC1 CBR01783 [1,0,0,1,0,0|1,0,1]=4 319 B7R1.24 C1CNCCOC1 CDS001609 [1,0,0,1,0,0|2,0,0]=4 320 B7R1.24 C1CNCCSC1 SYX00228 [1,0,0,1,0,0|2,0,0]=4 321 B9R1.2 C(=O)C1=CC(CCC1)C S895652 [0,1,0,1,0,0|0,0,1]=3 322 B9R1.2 C=CC1CCCC(=O)O1 T220795 [0,1,0,1,0,0|0,0,2]=4 323 B9R1.2 CC1CCCC(C1)CBr CDS021385 [0,1,0,1,0,0|1,0,1]=4 324 B9R1.2 CCC1COCC(=O)N1 CBR01631 [0,1,0,1,0,0|1,0,0]=3 325 B9R1.2 CCN1CCCC(C1)Cl S443654 [0,1,0,1,0,0|1,0,1]=4 326 B9R1.2 CN1CCCC(C1)CBr CBR01438 [0,1,0,1,0,0|2,0,0]=4 327 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,1,0,1,0,0|0,0,2]=4 328 B9R1.7 CCCN1CCC(C1)N CBR01729 [0,1,0,1,0,0|2,0,0]=4 329 B9R1.8 CCCC1=NCCCS1 PH000354 [0,1,0,1,0,0|0,1,0]=3 330 B9R1.8 CCCC1COCCN1 CBR00294 [0,1,0,1,0,0|1,0,1]=4 331 B9R1.8 CCCC1NCCCS1 T149691 [0,1,0,1,0,0|0,1,1]=4 332 B9R1.8 N1CCC(CC1)CCC S409944 [0,1,0,1,0,0|1,0,1]=4 333 B9R1.12 CCCCC1=NCCS1 PH008233 [0,1,0,1,0,0|1,1,0]=4 334 B9R1.12 CCCNC1CCCC1 CBR00869 [0,1,0,1,0,0|1,0,1]=4 335 B9R1.12 NCCCC1CCCC1 CBR01730 [0,1,0,1,0,0|1,0,1]=4 336 B9R1.12 NCCCN1CCCC1 CDS003189 [0,1,0,1,0,0|2,0,0]=4 337 B9R1.15 CC[C@@H]1CNCCN1C PH018883 [0,1,0,1,0,0|2,0,0]=4 338 B9R1.15 COC1CCCC=C1Br T261521 [0,1,0,1,0,0|2,0,0]=4 339 B9R1.22 CCC1CC(=O)NN1C PH013333 [0,1,0,1,0,0|2,0,0]=4 340 B9R1.22 CCN1CC(CC1=O)N CBR00819 [0,1,0,1,0,0|1,0,0]=3 341 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)Br T219673 [0,1,0,1,0,0|1,0,0]=3 342 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)I T219630 [0,1,0,1,0,0|1,0,0]=3 343 B9R1.27 N1CC(C(C1C)CC)C S511501 [0,1,0,1,0,0|1,0,1]=4 344 B9R1.33 C=CCC1CCOC1=O T230685 [0,1,0,1,0,0|1,0,1]=4 345 B9R1.33 CCCN1CCNC1=S S762059 [0,1,0,1,0,0|1,1,0]=4 346 B9R1.33 NCCN1CCOC1=O CBR01024 [0,1,0,1,0,0|2,0,0]=4 347 B9R1.33 O=C1CCCN1CCBr CDS019689 [0,1,0,1,0,0|1,0,0]=3 348 B9R1.33 O=C1OCCN1CCO CDS013723 [0,1,0,1,0,0|2,0,0]=4 349 B9R1.48 CC1CN(CCCN1)C CBR00656 [0,1,0,1,0,0|2,0,0]=4 350 B9R1.48 CC1CN(CCCN1)C PH019496 [0,1,0,1,0,0|2,0,0]=4 351 B9R1.49 C=C1CCCC(CC1)C T170666 [0,1,0,1,0,0|1,0,0]=3 352 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,1,0,1,0,0|1,0,0]=3 353 B9R1.49 CN1CCCN(CC1)C S347000 [0,1,0,1,0,0|2,0,0]=4 354 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,1,0,1,0,0|1,0,0]=3 355 B9R1.49 ClC1CCCC(CC1)Cl T170011 [0,1,0,1,0,0|1,0,1]=4 356 B9R1.50 BrC1CCCCCCC1 PH011377 [0,1,0,1,0,0|1,0,1]=4 357 B9R1.50 O=C1CC=CCCOC1 T168858 [0,1,0,1,0,0|0,0,2]=4 358 B9R1.50 OC1CCCCCOC1 T168815 [0,1,0,1,0,0|0,0,2]=4 359 B9R1.69 CC1CC(CCC1O)O PH007017 [0,1,0,1,0,0|0,0,2]=4 360 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,1,0,1,0,0|1,0,1]=4 361 B9R1.69 CC1CN(CCN1C)C S365289 [0,1,0,1,0,0|2,0,0]=4 362 B9R1.75 O=C(CCCl)NC1CC1 CBR00331 [0,1,0,1,0,0|1,0,0]=3 363 B9R1.90 CCC1NC(=O)C1CC T173827 [0,1,0,1,0,0|0,0,0]=2 364 B9R1.134 CCCC1(CCCC1)O S416991 [0,1,0,1,0,0|0,0,2]=4 365 B9R1.183 CCOC(=O)C1CC1C R425907 [0,1,0,1,0,0|1,0,0]=3 366 B9R1.183 CCOC(=O)C1OC1C S462349 [0,1,0,1,0,0|1,0,0]=3 367 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,1,0,1,0,0|0,0,0]=2 368 B9R1.3 CC1CCCC(C1C)N PH010573 [0,1,0,1,0,0|1,0,1]=4 369 B9R1.3 CC1CCCC(C1N)C PH016106 [0,1,0,1,0,0|1,0,1]=4 370 B9R1.3 O=C1CCCC(=O)C1Br PH009749 [0,1,0,1,0,0|1,0,1]=4 371 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,1,0,1,0,0|1,0,0]=3 372 B9R1.5 O=C1CCCCCC1=O PH003588 [0,1,0,1,0,0|0,0,1]=3 373 B9R1.5 O[C@@H]1CCCCC[C@H]1O S435201 [0,1,0,1,0,0|0,0,2]=4 374 B9R1.11 CCC(=O)C1=CCCC1 T246662 [0,1,0,1,0,0|1,0,1]=4 375 B9R1.74 CCOC(=O)C1(CC1)C PH015344 [0,1,0,1,0,0|1,0,0]=3 376 B9R1.74 CCOC(=O)C1(CC1)N MNO000004 [0,1,0,1,0,0|1,0,0]=3 377 B9R1.202 C[C@@]1(CCCC1=O)CO T218286 [0,1,0,1,0,0|1,0,0]=3 378 B9R1.13 CC(C)CC1CCCN1 CDS005695 [0,1,0,1,0,0|1,0,1]=4 379 B9R1.13 CC(N)CN1CCCC1 CBR01743 [0,1,0,1,0,0|2,0,0]=4 380 B9R1.13 CC(O)CN1CCCC1 S370576 [0,1,0,1,0,0|2,0,0]=4 381 B9R1.34 CC1CC(=O)CC(C1)C S419052 [0,1,0,1,0,0|0,0,0]=2 382 B9R1.34 C[C@@H]1C[C@@H](C[C@@H](C1)C)O PH019597 [0,1,0,1,0,0|0,0,2]=4 383 B9R1.38 CC1CC(=O)NC1(C)C CBR01605 [0,1,0,1,0,0|1,0,0]=3 384 B9R1.41 CC(C)C1CCCC1=O CDS023294 [0,1,0,1,0,0|0,0,0]=2 385 B9R1.41 CC(C)N1CCNC1=O CBR01602 [0,1,0,1,0,0|2,0,0]=4 386 B9R1.66 CC1(CCCC(C1)O)C S480940 [0,1,0,1,0,0|0,0,2]=4 387 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [0,1,0,1,0,0|0,0,1]=3 388 B9R1.137 CC(C)NC(=O)C1CC1 R156906 [0,1,0,1,0,0|1,0,0]=3 389 B9R1.137 CC(C)NC(=O)C1CC1 S619825 [0,1,0,1,0,0|1,0,0]=3 390 B9R1.89 C(=O)N1CCCCCC1 S430455 [0,1,0,1,0,0|1,0,0]=3 391 B9R1.89 CNC1CCCCCC1 CBR00882 [0,1,0,1,0,0|1,0,1]=4 392 B9R1.89 O=CC1CCCCCC1 PH015086 [0,1,0,1,0,0|0,0,1]=3 393 B9R1.175 CCCC1(CCC1)CN CBR01369 [0,1,0,1,0,0|1,0,1]=4 394 B9R1.175 CCCC1(CCC1)CO PH016191 [0,1,0,1,0,0|0,0,2]=4 395 B9R1.36 CC1CS(=O)(=O)CC1N R679151 [0,1,0,1,0,0|2,0,0]=4 396 B9R1.109 CCCC(C)(O)C1CC1 PH010044 [0,1,0,1,0,0|0,0,2]=4 397 B9R1.148 CC1(CCCCCC1)O S411949 [0,1,0,1,0,0|0,0,2]=4 398 B9R2.39 C=C1CC2CCC1C2 R229288 [0,0,0,2,0,0|1,0,0]=3 399 B9R2.39 O=C1CC2C=CC1C2 T227005 [0,0,0,2,0,0|0,0,2]=4 400 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,2,0,0|0,0,2]=4 401 B9R2.109 O=C1CCCC2C1C2 T179566 [0,0,0,2,0,0|0,0,0]=2 402 B9R2.7 [C@H]12CCC[C@H]1C(=O)N2 T191981 [0,0,0,2,0,0|1,0,0]=3 403 B9R2.2 C1COC(C1)C2CC2 T166189 [0,0,0,2,0,0|0,0,2]=4 404 B9R2.20 O=C1C=CC2C1CC2 T178160 [0,0,0,2,0,0|0,0,2]=4 405 B9R2.20 [C@H]12CCC(=O)[C@H]1CC2 T177652 [0,0,0,2,0,0|0,0,0]=2 406 B9R2.123 C1(C2C1CCCC2)C T180793 [0,0,0,2,0,0|1,0,1]=4