0 B7R0.7 C/C=C/C(O)CCC S417386 [0,0,0,0,0,0|1,0,3]=4 1 B7R0.7 CCC/C(=C/C#N)/C PH010112 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.7 CCCC(Cl)CCC S563323 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.7 CCCC(S)CCO CDS001520 [0,0,0,0,0,0|2,1,1]=4 4 B7R0.7 CCCS(=O)CCC S440973 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.7 CCNC(=O)CC#N OTV000131 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.7 CCOC(=O)CCI T255378 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.7 CCOC(=O)CNC PH000310 [0,0,0,0,0,0|1,0,0]=1 8 B7R0.7 CCOC(=O)CNN CDS009912 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.7 CCOC(=O)NNC PH007943 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.7 CCOC(=O)NOC PH005154 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.7 CCOC(C)CCO S322008 [0,0,0,0,0,0|2,0,1]=3 12 B7R0.7 CCOC(C)CNC CBR01487 [0,0,0,0,0,0|2,0,1]=3 13 B7R0.7 CCSC(=O)SCC S189634 [0,0,0,0,0,0|1,1,0]=2 14 B6R0.1 C=C(CO)CCO T293814 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.1 CC/C=C(\C)/CC R289574 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.1 CC/C=C(\C)/CC R289582 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.1 CC/C=C(\C)/CO S888702 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.1 CCC(=O)COC CDS024044 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.1 CCC(=O)OCS PH000959 [1,0,0,0,0,0|1,0,0]=2 20 B6R0.1 CCC(C)CCN CBR00385 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.1 CCCC(C)NC PH018184 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.1 CCCC(N)CC CBR01120 [1,0,0,0,0,0|1,0,1]=3 23 B6R0.1 CCNC(=O)CBr CBR01984 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.1 CCNC(=O)CCl TMT00299 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.1 CCNC(C)CC CBR00870 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.1 CCOC(=O)NC PH010865 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.1 CCOC(=O)N[O-] S859273 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.1 CCOC(=S)S[TlH2] S828327 [1,0,0,0,0,0|2,1,0]=4 29 B6R0.1 CCSC(=O)CC CDS001498 [1,0,0,0,0,0|0,1,0]=2 30 B6R0.1 CC[C@H](N)COC PH019017 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.1 CNCC(=O)NC CBR00235 [1,0,0,0,0,0|2,0,0]=3 32 B6R0.1 CNCC(=O)OC PH006931 [1,0,0,0,0,0|1,0,0]=2 33 B6R0.1 COC(=O)/C=C\I SYX00331 [1,0,0,0,0,0|1,0,2]=4 34 B6R0.1 [Li]OC(=O)CCC S813958 [1,0,0,0,0,0|1,0,0]=2 35 B6R0.6 CCCCCSC S357952 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.6 CCCNCCC R580155 [1,0,0,0,0,0|2,0,0]=3 37 B6R0.6 CCCSCCO S408859 [1,0,0,0,0,0|3,0,0]=4 38 B6R0.6 CCO/C=N\C#N ANV00247 [1,0,0,0,0,0|2,0,1]=4 39 B6R0.6 CCOCC[Hg]Cl S564443 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.6 CCSCCCO PH017932 [1,0,0,0,0,0|1,1,1]=4 41 B6R0.6 CCS[PbH2]SCC S550000 [1,0,0,0,0,0|2,1,0]=4 42 B8R0.1 C#CCNC(=O)CCCl S893137 [0,1,0,0,0,0|2,0,1]=4 43 B8R0.1 C#CCNC(=O)COC CDS023428 [0,1,0,0,0,0|2,0,1]=4 44 B8R0.1 C(=C/C(=O)OCC=C)\C S357375 [0,1,0,0,0,0|0,0,3]=4 45 B8R0.1 C=CCNC(=O)OCC S361445 [0,1,0,0,0,0|0,0,2]=3 46 B8R0.1 CC=CC(=O)NCCC T173770 [0,1,0,0,0,0|1,0,1]=3 47 B8R0.1 CCCC(O)CCCO S838322 [0,1,0,0,0,0|1,0,2]=4 48 B8R0.1 CCCCC(=O)CCC S456489 [0,1,0,0,0,0|1,0,0]=2 49 B8R0.1 CCCNC(=O)NCC S805858 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.1 CCCNC(=O)OCC S361909 [0,1,0,0,0,0|0,0,0]=1 51 B8R0.1 CCOC(=O)CCC#N PH003642 [0,1,0,0,0,0|0,0,1]=2 52 B8R0.1 CCOC(=O)CCOC CDS025273 [0,1,0,0,0,0|0,0,0]=1 53 B8R0.1 CCOC(=O)CSC#N PH001910 [0,1,0,0,0,0|1,0,1]=3 54 B8R0.1 CCOC(=O)NCCO S391980 [0,1,0,0,0,0|1,0,0]=2 55 B8R0.1 N#CCC(=O)NCCO S550701 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.3 C#CC(O)C(=O)OCC CDS000110 [0,1,0,0,0,0|0,0,2]=3 57 B8R0.3 CCCC(=O)C(Br)CC PH011136 [0,1,0,0,0,0|1,0,0]=2 58 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,1,0,0,0,0|1,0,2]=4 59 B8R0.3 CCCC(O)C(C)CC S412430 [0,1,0,0,0,0|1,0,2]=4 60 B8R0.3 CCOC(=O)/C(=N/O)/C S942979 [0,1,0,0,0,0|2,0,1]=4 61 B8R0.3 CCOC(=O)C(Cl)CC S918407 [0,1,0,0,0,0|0,0,0]=1 62 B8R0.3 CCOC(=O)C(F)CC S431370 [0,1,0,0,0,0|0,0,0]=1 63 B8R0.3 CCOC(=O)[C@H](N)CO PH015186 [0,1,0,0,0,0|1,0,0]=2 64 B8R0.5 C/C=C/C(=O)NC(C)C PH006962 [0,1,0,0,0,0|1,0,2]=4 65 B8R0.5 CC(C)OC(=O)CC#N S615137 [0,1,0,0,0,0|1,0,1]=3 66 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,1,0,0,0,0|1,0,1]=3 67 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,1,0,0,0,0|0,0,1]=2 68 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,1,0,0,0,0|1,0,1]=3 69 B8R0.5 CCOC(=O)NC(C)C PH000346 [0,1,0,0,0,0|1,0,0]=2 70 B8R0.5 CCOC(=O)N[N+](=O)[O-] R580899 [0,1,0,0,0,0|3,0,0]=4 71 B8R0.22 CCCC(C=O)CCC PH014413 [0,1,0,0,0,0|1,0,1]=3 72 B8R0.22 CCOC(CO)OCC PH009980 [0,1,0,0,0,0|1,0,2]=4 73 B8R0.30 CCCC(C)(O)CCC S431621 [0,1,0,0,0,0|1,0,2]=4 74 B8R0.30 CCCS(=O)(=O)CCCl R397296 [0,1,0,0,0,0|3,0,0]=4 75 B8R0.30 CCOP(=O)(O)OCC CDS000320 [0,1,0,0,0,0|2,0,0]=3 76 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,0,0,1,0,0|1,0,2]=4 77 B8R1.4 CC1CCCC(C1)N CDS007614 [0,0,0,1,0,0|2,0,1]=4 78 B8R1.4 CC1CCCC(C1)S CDS023316 [0,0,0,1,0,0|1,1,1]=4 79 B8R1.4 CC1CCOC(O1)C S346918 [0,0,0,1,0,0|2,0,1]=4 80 B8R1.4 CC1CCOS(=O)O1 S359173 [0,0,0,1,0,0|2,0,0]=3 81 B8R1.4 CC1CSCC(O1)C S347396 [0,0,0,1,0,0|2,0,1]=4 82 B8R1.4 N1C(CCCC1C)C S379425 [0,0,0,1,0,0|2,0,1]=4 83 B8R1.4 N1C(CCCC1C)C S379727 [0,0,0,1,0,0|2,0,1]=4 84 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,0,0,1,0,0|2,0,1]=4 85 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,0,0,1,0,0|2,0,0]=3 86 B8R1.4 OC1C=C(CCC1)Br T262986 [0,0,0,1,0,0|3,0,0]=4 87 B8R1.8 CCCC1=NCCO1 S396397 [0,0,0,1,0,0|1,0,0]=2 88 B8R1.8 CCCC1OCCO1 S364665 [0,0,0,1,0,0|0,0,2]=3 89 B8R1.8 CCNC1CCCC1 CBR00868 [0,0,0,1,0,0|2,0,1]=4 90 B8R1.8 CCOC1CCNC1 CDS023169 [0,0,0,1,0,0|2,0,1]=4 91 B8R1.11 CCC1CCNC1=O CBR01663 [0,0,0,1,0,0|1,0,0]=2 92 B8R1.11 N#CC1CCCC1=O CDS020714 [0,0,0,1,0,0|2,0,1]=4 93 B8R1.11 O=C1CCCN1CO S362557 [0,0,0,1,0,0|2,0,0]=3 94 B8R1.18 CC1=C(OC(=O)O1)C TMT00459 [0,0,0,1,0,0|1,0,2]=4 95 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,0,0,1,0,0|0,0,0]=1 96 B8R1.22 CC1=NCCCCN1 S168785 [0,0,0,1,0,0|3,0,0]=4 97 B8R1.22 CC1CCCCCO1 T168866 [0,0,0,1,0,0|1,0,1]=3 98 B8R1.22 O=C1CCSCCN1 SYX00233 [0,0,0,1,0,0|2,0,0]=3 99 B8R1.22 O=C1CNCCCN1 CDS019453 [0,0,0,1,0,0|2,0,0]=3 100 B8R1.22 O=C1CSCCSC1 CBR01192 [0,0,0,1,0,0|3,0,0]=4 101 B8R1.22 OC1CCCCCO1 S866032 [0,0,0,1,0,0|0,0,2]=3 102 B8R1.22 S=C1NCCCCN1 PH000173 [0,0,0,1,0,0|2,1,0]=4 103 B8R1.37 CCCC(=O)N1CC1 S406996 [0,0,0,1,0,0|1,0,0]=2 104 B5R0.1 C=C(C)CSC S866024 [2,0,0,0,0,0|2,0,0]=4 105 B5R0.1 C=COC(=O)C S458201 [2,0,0,0,0,0|0,0,2]=4 106 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|1,0,0]=3 107 B5R0.1 CCOC(=S)N PH003667 [2,0,0,0,0,0|1,1,0]=4 108 B5R0.1 CCOC(=S)[S-] R464988 [2,0,0,0,0,0|1,1,0]=4 109 B5R0.1 CCOC(=S)[S-] R533475 [2,0,0,0,0,0|1,1,0]=4 110 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|1,0,0]=3 111 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|2,0,0]=4 112 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|2,0,0]=4 113 B5R0.1 O=C(O)C[Hg]Cl S881910 [2,0,0,0,0,0|2,0,0]=4 114 B5R0.2 CCC/C=N/O S429139 [2,0,0,0,0,0|2,0,0]=4 115 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|0,1,1]=4 116 B5R0.2 CCCNCC CDS000615 [2,0,0,0,0,0|1,0,0]=3 117 B5R0.2 CCCOCC CDS000380 [2,0,0,0,0,0|0,0,0]=2 118 B5R0.2 CCNNCC S814563 [2,0,0,0,0,0|2,0,0]=4 119 B5R0.2 CCOCCN CDS000379 [2,0,0,0,0,0|1,0,0]=3 120 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|1,1,0]=4 121 B5R0.2 COCCSC S698245 [2,0,0,0,0,0|1,0,1]=4 122 B5R0.3 CCC(=O)CO R277614 [2,0,0,0,0,0|1,0,0]=3 123 B5R0.3 CCC(N)CC TMT00064 [2,0,0,0,0,0|1,0,1]=4 124 B5R0.3 CCN(O)CC S623067 [2,0,0,0,0,0|1,0,1]=4 125 B5R0.3 CC[Tl](Br)CC S837075 [2,0,0,0,0,0|2,0,0]=4 126 B5R0.3 CC[Tl](I)CC S837083 [2,0,0,0,0,0|2,0,0]=4 127 B5R0.3 CNC(=O)CCl OTV000964 [2,0,0,0,0,0|2,0,0]=4 128 B7R0.2 C=C(CO)CC(C)C T296279 [1,1,0,0,0,0|2,0,0]=4 129 B7R0.2 CC(C)CC(=O)C#N R260371 [1,1,0,0,0,0|1,0,1]=4 130 B7R0.2 CC(C)OC(=O)CS S593931 [1,1,0,0,0,0|1,0,0]=3 131 B7R0.2 CC(C)OC(=O)NF PH009513 [1,1,0,0,0,0|2,0,0]=4 132 B7R0.2 CCC(=O)OC(C)C CDS000574 [1,1,0,0,0,0|0,0,0]=2 133 B7R0.2 CCC(O)CC(C)C S447455 [1,1,0,0,0,0|0,0,2]=4 134 B7R0.2 CCC(O)CC(C)O PH001987 [1,1,0,0,0,0|0,0,2]=4 135 B7R0.2 COC(=O)/C=C(/C)\N S613886 [1,1,0,0,0,0|0,0,2]=4 136 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [1,1,0,0,0,0|0,0,2]=4 137 B7R0.2 COC(=O)CC(=O)O CDS001491 [1,1,0,0,0,0|1,0,1]=4 138 B7R0.2 COC(=O)CC(C)Cl S559458 [1,1,0,0,0,0|0,0,0]=2 139 B7R0.2 COC(=O)NC(C)C PH006940 [1,1,0,0,0,0|1,0,0]=3 140 B7R0.3 C(=C(/C)\CC)\CCO T295590 [1,1,0,0,0,0|1,0,1]=4 141 B7R0.3 C=C(CC)CCCC CDS000215 [1,1,0,0,0,0|1,0,0]=3 142 B7R0.3 C=CCOC(=O)CBr PH008698 [1,1,0,0,0,0|1,0,1]=4 143 B7R0.3 CCC#CC(=O)OC T242845 [1,1,0,0,0,0|0,0,1]=3 144 B7R0.3 CCCCC(N)CC CDS021471 [1,1,0,0,0,0|1,0,1]=4 145 B7R0.3 CCCNC(=O)CCl OTV000047 [1,1,0,0,0,0|1,0,0]=3 146 B7R0.3 CCCNC(=S)NC S512176 [1,1,0,0,0,0|1,1,0]=4 147 B7R0.3 CCCOC(=O)CBr PH011324 [1,1,0,0,0,0|1,0,0]=3 148 B7R0.3 CCCOC(=O)CCl S431443 [1,1,0,0,0,0|1,0,0]=3 149 B7R0.3 CCCOC(=O)CN PH019063 [1,1,0,0,0,0|1,0,0]=3 150 B7R0.3 CCCSC(C)CC S570672 [1,1,0,0,0,0|1,0,1]=4 151 B7R0.3 CCOCC(=O)OC EME00071 [1,1,0,0,0,0|0,0,0]=2 152 B7R0.3 CCSCS(=O)CC S697834 [1,1,0,0,0,0|1,0,0]=3 153 B7R0.3 CNC(=O)OCCCl L163082 [1,1,0,0,0,0|1,0,0]=3 154 B7R0.3 CNC(=O)OCCO S392650 [1,1,0,0,0,0|1,0,0]=3 155 B7R0.3 CNCCC(=O)NC CBR01261 [1,1,0,0,0,0|1,0,0]=3 156 B7R0.3 COC(=O)CCC#N S369640 [1,1,0,0,0,0|0,0,1]=3 157 B7R0.3 COCCC(=O)NN CDS018970 [1,1,0,0,0,0|2,0,0]=4 158 B7R0.3 NNC(=O)CCCO CDS001562 [1,1,0,0,0,0|2,0,0]=4 159 B7R0.3 NNC(=O)OCCO S749680 [1,1,0,0,0,0|2,0,0]=4 160 B7R0.5 C=C(CCC)C(C)C R289221 [1,1,0,0,0,0|1,0,0]=3 161 B7R0.5 CC/C=C(\C)/C(C)C R289558 [1,1,0,0,0,0|1,0,1]=4 162 B7R0.5 CCCC(=C(C)C)C R289469 [1,1,0,0,0,0|1,0,1]=4 163 B7R0.5 CCCC(C)C(C)O S433373 [1,1,0,0,0,0|1,0,1]=4 164 B7R0.5 CCOC(=O)C(Br)Br PH011431 [1,1,0,0,0,0|1,0,0]=3 165 B7R0.5 CCOC(=O)C(C)N CDS015013 [1,1,0,0,0,0|0,0,0]=2 166 B7R0.5 CCOC(=O)N(C)C PH001938 [1,1,0,0,0,0|1,0,0]=3 167 B7R0.5 CCOC(=O)N(C)N PH007944 [1,1,0,0,0,0|1,0,0]=3 168 B7R0.5 CN(C)C(=O)CCN CBR00920 [1,1,0,0,0,0|2,0,0]=4 169 B7R0.5 CNCC(=O)N(C)C CDS007544 [1,1,0,0,0,0|2,0,0]=4 170 B7R0.5 COCC(=O)C(C)C CDS024045 [1,1,0,0,0,0|1,0,0]=3 171 B7R0.5 CSCC(=O)N(C)C PH007257 [1,1,0,0,0,0|2,0,0]=4 172 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [1,1,0,0,0,0|0,0,2]=4 173 B7R0.10 CCC(=O)C(O)CC CDS000463 [1,1,0,0,0,0|0,0,0]=2 174 B7R0.10 CNC(C)C(=O)OC CBR01417 [1,1,0,0,0,0|1,0,0]=3 175 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [1,1,0,0,0,0|1,0,0]=3 176 B7R0.10 COC(=O)[C@H](N)CS PH013124 [1,1,0,0,0,0|1,0,0]=3 177 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [1,1,0,0,0,0|2,0,0]=4 178 B7R0.11 CCCC(C)(C)CC R289418 [1,1,0,0,0,0|1,0,1]=4 179 B7R0.11 CCCC(C)(O)CC S426865 [1,1,0,0,0,0|0,0,2]=4 180 B7R0.11 CCC[N+](C)(C)CC S765708 [1,1,0,0,0,0|2,0,0]=4 181 B7R0.11 CCS(=O)(=O)CCCl CDS011744 [1,1,0,0,0,0|2,0,0]=4 182 B7R0.11 CCS(=O)(=O)CCN CBR00923 [1,1,0,0,0,0|2,0,0]=4 183 B7R0.11 CCS(=O)(=O)CCO PH010969 [1,1,0,0,0,0|2,0,0]=4 184 B7R0.12 CCOC(CC)CN CBR01063 [1,1,0,0,0,0|1,0,1]=4 185 B7R0.1 CCCCSCCC S367192 [1,1,0,0,0,0|0,1,1]=4 186 B7R0.1 CCCCSCCO S527408 [1,1,0,0,0,0|0,1,1]=4 187 B7R0.1 CCCOCCCN CDS000217 [1,1,0,0,0,0|1,0,1]=4 188 B7R0.1 CCOCCCNN PH019429 [1,1,0,0,0,0|1,0,1]=4 189 B7R0.1 CCSCCSCC S347876 [1,1,0,0,0,0|0,1,1]=4 190 B7R0.1 COCC/C=C/CCl S359556 [1,1,0,0,0,0|2,0,0]=4 191 B7R0.1 COCCOCCN CDS022898 [1,1,0,0,0,0|1,0,1]=4 192 B7R0.4 CC(C)OCCCO CBR02059 [1,1,0,0,0,0|1,0,1]=4 193 B7R0.4 CC/C=C/CC(C)C R289604 [1,1,0,0,0,0|1,0,0]=3 194 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,1,0,0,0,0|1,0,1]=4 195 B7R0.4 CCC/C=C/C(C)C R289590 [1,1,0,0,0,0|1,0,0]=3 196 B7R0.4 CCC/C=C/C(C)C S369713 [1,1,0,0,0,0|1,0,0]=3 197 B7R0.4 CCCCCC(C)Cl CDS000285 [1,1,0,0,0,0|1,0,1]=4 198 B7R0.4 CCCCSC(C)C S570605 [1,1,0,0,0,0|0,1,1]=4 199 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,1,0,0,0,0|2,0,0]=4 200 B7R0.4 CCCSCC(C)C S547131 [1,1,0,0,0,0|2,0,0]=4 201 B9R0.4 CC(=O)CC(=O)OCCCl PH003373 [0,2,0,0,0,0|0,0,1]=3 202 B9R0.4 CC(C)NC(=O)NCCCl R592358 [0,2,0,0,0,0|2,0,0]=4 203 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [0,2,0,0,0,0|1,0,1]=4 204 B9R0.4 CCCCC(=O)CC(=O)C S839590 [0,2,0,0,0,0|1,0,1]=4 205 B9R0.4 CCCNC(=O)CC(=O)C R466107 [0,2,0,0,0,0|1,0,1]=4 206 B9R0.4 CCCOC(=O)CC(=O)C CDS000562 [0,2,0,0,0,0|0,0,1]=3 207 B9R0.5 C(=C/C(=O)CCCC#N)\C T270555 [0,2,0,0,0,0|1,0,1]=4 208 B9R0.5 C=CCONC(=O)OCC T300969 [0,2,0,0,0,0|0,0,2]=4 209 B9R0.5 CCCCCC(=O)CCC S411825 [0,2,0,0,0,0|1,0,0]=3 210 B9R0.5 CCCCNC(=O)CCC EME00389 [0,2,0,0,0,0|1,0,0]=3 211 B9R0.5 CCCCNC(=O)CNC CBR01986 [0,2,0,0,0,0|2,0,0]=4 212 B9R0.5 CCCCNC(=O)NCC S802077 [0,2,0,0,0,0|1,0,0]=3 213 B9R0.5 CCCCNC(=O)OCC S406988 [0,2,0,0,0,0|0,0,0]=2 214 B9R0.5 CCCCOC(C)OCC S240214 [0,2,0,0,0,0|1,0,1]=4 215 B9R0.5 CCNC(=O)NCCCO S804738 [0,2,0,0,0,0|1,0,0]=3 216 B9R0.5 CCNC(=O)NCCOC S804746 [0,2,0,0,0,0|1,0,0]=3 217 B9R0.5 CCOC(=O)CCCCI S677175 [0,2,0,0,0,0|0,0,0]=2 218 B9R0.5 CCOC(=O)CCCCN CDS023812 [0,2,0,0,0,0|0,0,0]=2 219 B9R0.5 CCOC(=O)CCN=C=S CDS000897 [0,2,0,0,0,0|0,0,1]=3 220 B9R0.5 CCOC(=O)NCCCBr PH001320 [0,2,0,0,0,0|0,0,0]=2 221 B9R0.5 CCOC(C)OCCCBr T204005 [0,2,0,0,0,0|1,0,1]=4 222 B9R0.5 [C-]#[N+]CCCC(=O)OCC PH015035 [0,2,0,0,0,0|0,0,0]=2 223 B9R0.8 CCCCC(=O)C(C)CC S431486 [0,2,0,0,0,0|1,0,0]=3 224 B9R0.8 CCCOC(=O)C(C)CC CDS000542 [0,2,0,0,0,0|0,0,0]=2 225 B9R0.18 C#CCNC(=O)CNCC PH014819 [0,2,0,0,0,0|1,0,1]=4 226 B9R0.18 CCCNC(=S)NCCC S521264 [0,2,0,0,0,0|1,1,0]=4 227 B9R0.18 CCOCC(O)COCC S433292 [0,2,0,0,0,0|0,0,2]=4 228 B9R0.18 O=C(CCCO)NCCO PH008175 [0,2,0,0,0,0|1,0,0]=3 229 B9R0.18 O=C(NCCCl)OCCCl R416347 [0,2,0,0,0,0|1,0,0]=3 230 B9R0.18 [NH2+](CC)CC(=O)OCC=C R240648 [0,2,0,0,0,0|0,0,1]=3 231 B9R0.34 C#C[C@@H](N)CC(=O)OCC PH016355 [0,2,0,0,0,0|0,0,1]=3 232 B9R0.34 C(=C(/C)\NC)\C(=O)OCC S373435 [0,2,0,0,0,0|0,0,2]=4 233 B9R0.34 CCOC(=O)CN(C)C#N S348236 [0,2,0,0,0,0|1,0,0]=3 234 B9R0.35 CCCC(=O)C(O)CCC S705500 [0,2,0,0,0,0|1,0,0]=3 235 B9R0.35 CCC[C@H](N)C(=O)OCC CDS021016 [0,2,0,0,0,0|0,0,0]=2 236 B9R0.35 CCNC(=O)C(=O)NCC L158526 [0,2,0,0,0,0|1,0,1]=4 237 B9R0.35 CCOC(=O)C(C)N=C=O PH010972 [0,2,0,0,0,0|1,0,1]=4 238 B9R0.48 C=C(C)CNC(=O)NCC S805793 [0,2,0,0,0,0|1,0,1]=4 239 B9R0.48 C=C(C)CNC(=O)OCC S36022 [0,2,0,0,0,0|0,0,1]=3 240 B9R0.48 C=C(Cl)CCC(=O)OCC T277177 [0,2,0,0,0,0|0,0,1]=3 241 B9R0.48 CCOC(C)OCC(C)C CDS018832 [0,2,0,0,0,0|1,0,1]=4 242 B9R0.6 CCOC(=O)C(Br)C(C)Br S361623 [0,2,0,0,0,0|0,0,0]=2 243 B9R0.6 CCOC(=O)C(Br)C(C)C CDS001494 [0,2,0,0,0,0|0,0,0]=2 244 B9R0.19 C=CC(C)(C)C(=O)OCC T214299 [0,2,0,0,0,0|0,0,2]=4 245 B9R0.19 CCOC(=O)C(C)(Br)CBr S361631 [0,2,0,0,0,0|1,0,0]=3 246 B9R0.19 CCOC(=O)C(C)(C)C#N S762083 [0,2,0,0,0,0|1,0,1]=4 247 B9R0.19 CCOC(=O)C(C)(C)CN CDS009124 [0,2,0,0,0,0|1,0,0]=3 248 B9R0.23 CC(C)OC(=O)C(N)CO S949876 [0,2,0,0,0,0|1,0,0]=3 249 B9R0.37 CCCC(=O)C(CC)CC S504769 [0,2,0,0,0,0|1,0,0]=3 250 B9R0.37 CCN(CC)C(=O)CCN CDS005055 [0,2,0,0,0,0|2,0,0]=4 251 B9R0.37 CCOC(=O)/C(=N/O)/CC S837296 [0,2,0,0,0,0|0,0,1]=3 252 B9R0.37 CCOC(=O)C(CC)CN PH016204 [0,2,0,0,0,0|0,0,0]=2 253 B9R0.37 CCOC(=O)N(CC)OC PH008534 [0,2,0,0,0,0|1,0,0]=3 254 B9R0.44 CCCC(=O)OC(C)(C)C PH007526 [0,2,0,0,0,0|0,0,0]=2 255 B9R0.44 CCOC(=O)CC(C)(C)C S547093 [0,2,0,0,0,0|0,0,0]=2 256 B9R0.44 CCOC(=O)CS(=O)(=O)[O-] T176354 [0,2,0,0,0,0|2,0,0]=4 257 B9R0.44 CCOC(=S)SC(C)(C)C S261106 [0,2,0,0,0,0|1,1,0]=4 258 B9R0.53 C/C(=C/C(=O)OC(C)C)/N R276480 [0,2,0,0,0,0|0,0,2]=4 259 B9R0.53 CC(C)CS(=O)CC(C)C S767905 [0,2,0,0,0,0|2,0,0]=4 260 B9R0.15 CC/C=C(\CCC)/C(=O)O PH002965 [0,2,0,0,0,0|1,0,0]=3 261 B9R0.15 CCCC(CCC)C(=O)Cl CDS001452 [0,2,0,0,0,0|1,0,1]=4 262 B9R0.17 CCCC(OCC)OCC CDS003894 [0,2,0,0,0,0|0,0,2]=4 263 B9R0.59 CCOP(=O)(CI)OCC PH011440 [0,2,0,0,0,0|2,0,0]=4 264 B9R0.59 CCOP(=O)(NC)OCC S442720 [0,2,0,0,0,0|2,0,0]=4 265 B7R1.1 CC=C1CCCC1 S431559 [1,0,0,1,0,0|1,0,1]=4 266 B7R1.1 COC1=NCCC1 PH000359 [1,0,0,1,0,0|1,0,0]=3 267 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|0,0,0]=2 268 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,1,0,0|1,0,0]=3 269 B7R1.2 CC1COS(=O)O1 S409928 [1,0,0,1,0,0|2,0,0]=4 270 B7R1.2 CC1OC(=O)CS1 PH007278 [1,0,0,1,0,0|1,0,0]=3 271 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,1,0,0|1,0,0]=3 272 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|1,0,0]=3 273 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|1,0,0]=3 274 B7R1.3 IC1=CCCCC1 PH008510 [1,0,0,1,0,0|1,0,1]=4 275 B7R1.3 NC1CCCCC1 S512877 [1,0,0,1,0,0|1,0,1]=4 276 B7R1.3 NC1CCCCC1 S669822 [1,0,0,1,0,0|1,0,1]=4 277 B7R1.3 NC1CCCCC1 S926507 [1,0,0,1,0,0|1,0,1]=4 278 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,1,0,0|1,0,0]=3 279 B7R1.3 O=C1COCCN1 T160245 [1,0,0,1,0,0|2,0,0]=4 280 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|1,0,0]=3 281 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,1,0,0|2,0,0]=4 282 B7R1.3 O=C1NCCCN1 S436712 [1,0,0,1,0,0|2,0,0]=4 283 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,1,0,0|1,0,0]=3 284 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,1,0,0|1,0,0]=3 285 B7R1.3 O=S1CCCSC1 S885002 [1,0,0,1,0,0|2,0,0]=4 286 B7R1.3 O=S1CCNCC1 CDS019871 [1,0,0,1,0,0|2,0,0]=4 287 B7R1.4 CC1=C(CCC1)Br T256854 [1,0,0,1,0,0|1,0,1]=4 288 B7R1.4 CC1CCCC1C R289701 [1,0,0,1,0,0|1,0,1]=4 289 B7R1.4 CC1CCCC1O CDS001174 [1,0,0,1,0,0|0,0,2]=4 290 B7R1.4 CN1CCNC1=O CDS006142 [1,0,0,1,0,0|2,0,0]=4 291 B7R1.4 NC1CCOC1=O CDS012715 [1,0,0,1,0,0|1,0,0]=3 292 B7R1.4 NC1CCSC1=O S784036 [1,0,0,1,0,0|1,1,0]=4 293 B7R1.4 NN1CCOC1=O S462624 [1,0,0,1,0,0|2,0,0]=4 294 B7R1.4 N[C@H]1CCNC1=O CDS010107 [1,0,0,1,0,0|2,0,0]=4 295 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [1,0,0,1,0,0|2,0,0]=4 296 B7R1.15 CC1NC(=O)C1C T173835 [1,0,0,1,0,0|1,0,0]=3 297 B7R1.15 CC1NC(=O)C1C T173843 [1,0,0,1,0,0|1,0,0]=3 298 B7R1.21 CCCC1(CC1)N CBR00865 [1,0,0,1,0,0|1,0,1]=4 299 B7R1.22 CCC(=O)C1CC1 CDS023679 [1,0,0,1,0,0|0,0,0]=2 300 B7R1.22 CCC(N)C1CC1 CBR01739 [1,0,0,1,0,0|1,0,1]=4 301 B7R1.22 CNC(=O)C1CC1 S261831 [1,0,0,1,0,0|1,0,0]=3 302 B7R1.22 COC(=O)N1CC1 T175501 [1,0,0,1,0,0|1,0,0]=3 303 B7R1.22 NNC(=O)C1CC1 PH010669 [1,0,0,1,0,0|2,0,0]=4 304 B7R1.22 O=C(CBr)C1CC1 TMT00623 [1,0,0,1,0,0|1,0,0]=3 305 B7R1.7 CCCNC1CC1 CBR00141 [1,0,0,1,0,0|2,0,0]=4 306 B7R1.7 CCNCC1CC1 CBR01783 [1,0,0,1,0,0|1,0,1]=4 307 B7R1.24 C1CNCCOC1 CDS001609 [1,0,0,1,0,0|1,0,1]=4 308 B9R1.2 C(=O)C1=CC(CCC1)C S895652 [0,1,0,1,0,0|1,0,0]=3 309 B9R1.2 C=CC1CCCC(=O)O1 T220795 [0,1,0,1,0,0|0,0,1]=3 310 B9R1.2 CCC1COCC(=O)N1 CBR01631 [0,1,0,1,0,0|2,0,0]=4 311 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,1,0,1,0,0|1,0,1]=4 312 B9R1.7 CCCC1=CC=C(O1)C L159743 [0,1,0,1,0,0|1,0,1]=4 313 B9R1.8 CCCC1=NCCCS1 PH000354 [0,1,0,1,0,0|1,1,0]=4 314 B9R1.8 CCCC1COCCN1 CBR00294 [0,1,0,1,0,0|1,0,1]=4 315 B9R1.8 CCOC1CCCCO1 S359033 [0,1,0,1,0,0|0,0,2]=4 316 B9R1.8 CCOC1CCNCC1 CBR01194 [0,1,0,1,0,0|1,0,1]=4 317 B9R1.12 CCCCC1=NCCS1 PH008233 [0,1,0,1,0,0|1,1,0]=4 318 B9R1.12 CCCCC1OCCO1 T330108 [0,1,0,1,0,0|0,0,2]=4 319 B9R1.12 OCCCC1OCCO1 T290653 [0,1,0,1,0,0|0,0,2]=4 320 B9R1.22 CCC1CC(=O)NN1C PH013333 [0,1,0,1,0,0|2,0,0]=4 321 B9R1.22 CCN1CC(CC1=O)N CBR00819 [0,1,0,1,0,0|1,0,0]=3 322 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)Br T219673 [0,1,0,1,0,0|2,0,0]=4 323 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)I T219630 [0,1,0,1,0,0|2,0,0]=4 324 B9R1.33 C=CCC1CCOC1=O T230685 [0,1,0,1,0,0|0,0,1]=3 325 B9R1.33 CCCN1CCNC1=S S762059 [0,1,0,1,0,0|1,1,0]=4 326 B9R1.33 NCCN1CCOC1=O CBR01024 [0,1,0,1,0,0|1,0,0]=3 327 B9R1.33 O=C1CCCN1CCBr CDS019689 [0,1,0,1,0,0|1,0,0]=3 328 B9R1.33 O=C1OCCN1CCO CDS013723 [0,1,0,1,0,0|1,0,0]=3 329 B9R1.49 C=C1CCCC(CC1)C T170666 [0,1,0,1,0,0|2,0,0]=4 330 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,1,0,1,0,0|2,0,0]=4 331 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,1,0,1,0,0|1,0,0]=3 332 B9R1.50 O=C1CC=CCCOC1 T168858 [0,1,0,1,0,0|0,0,2]=4 333 B9R1.50 OC1CCCCCOC1 T168815 [0,1,0,1,0,0|0,0,2]=4 334 B9R1.75 O=C(CCCl)NC1CC1 CBR00331 [0,1,0,1,0,0|2,0,0]=4 335 B9R1.90 CCC1NC(=O)C1CC T173827 [0,1,0,1,0,0|1,0,0]=3 336 B9R1.183 CCOC(=O)C1CC1C R425907 [0,1,0,1,0,0|0,0,0]=2 337 B9R1.183 CCOC(=O)C1OC1C S462349 [0,1,0,1,0,0|0,0,0]=2 338 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,1,0,1,0,0|1,0,0]=3 339 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,1,0,1,0,0|1,0,0]=3 340 B9R1.5 O=C1CCCCCC1=O PH003588 [0,1,0,1,0,0|1,0,0]=3 341 B9R1.11 CCC(=O)C1=CCCC1 T246662 [0,1,0,1,0,0|2,0,0]=4 342 B9R1.74 CCOC(=O)C1(CC1)C PH015344 [0,1,0,1,0,0|0,0,0]=2 343 B9R1.74 CCOC(=O)C1(CC1)N MNO000004 [0,1,0,1,0,0|0,0,0]=2 344 B9R1.202 C[C@@]1(CCCC1=O)CO T218286 [0,1,0,1,0,0|2,0,0]=4 345 B9R1.34 CC1CC(=O)CC(C1)C S419052 [0,1,0,1,0,0|1,0,0]=3 346 B9R1.38 CC1CC(=O)NC1(C)C CBR01605 [0,1,0,1,0,0|1,0,0]=3 347 B9R1.41 CC(C)C1CCCC1=O CDS023294 [0,1,0,1,0,0|1,0,0]=3 348 B9R1.41 CC(C)N1CCNC1=O CBR01602 [0,1,0,1,0,0|2,0,0]=4 349 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [0,1,0,1,0,0|1,0,1]=4 350 B9R1.137 CC(C)NC(=O)C1CC1 R156906 [0,1,0,1,0,0|1,0,0]=3 351 B9R1.137 CC(C)NC(=O)C1CC1 S619825 [0,1,0,1,0,0|1,0,0]=3 352 B9R1.89 C(=O)N1CCCCCC1 S430455 [0,1,0,1,0,0|2,0,0]=4 353 B9R1.89 O=CC1CCCCCC1 PH015086 [0,1,0,1,0,0|1,0,1]=4 354 B9R2.39 C=C1CC2CCC1C2 R229288 [0,0,0,2,0,0|2,0,0]=4 355 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,2,0,0|1,0,1]=4 356 B9R2.109 O=C1CCCC2C1C2 T179566 [0,0,0,2,0,0|1,0,0]=3 357 B9R2.7 [C@H]12CCC[C@H]1C(=O)N2 T191981 [0,0,0,2,0,0|1,0,0]=3 358 B9R2.2 C1COC(C1)C2CC2 T166189 [0,0,0,2,0,0|1,0,1]=4 359 B9R2.20 O=C1C=CC2C1CC2 T178160 [0,0,0,2,0,0|1,0,1]=4 360 B9R2.20 [C@H]12CCC(=O)[C@H]1CC2 T177652 [0,0,0,2,0,0|1,0,0]=3