0 B6R0.1 C(=O)CC(C)OC T278319 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,0,0,0,0,0|1,0,3]=4 2 B6R0.1 C/C=C\C(C)CC R289485 [0,0,0,0,0,0|1,0,3]=4 3 B6R0.1 CC(CO)CCN CDS000171 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.1 CC/C=C(\C)/CC R289574 [0,0,0,0,0,0|1,0,3]=4 5 B6R0.1 CC/C=C(\C)/CC R289582 [0,0,0,0,0,0|1,0,3]=4 6 B6R0.1 CC/C=C(\C)/CO S888702 [0,0,0,0,0,0|0,0,4]=4 7 B6R0.1 CCC(C)CCN CBR00385 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.1 CCCC(C)NC PH018184 [0,0,0,0,0,0|2,0,0]=2 9 B6R0.1 CCCC(N)CC CBR01120 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.1 CCNC(C)CC CBR00870 [0,0,0,0,0,0|2,0,1]=3 11 B6R0.1 CC[C@H](N)COC PH019017 [0,0,0,0,0,0|3,0,1]=4 12 B6R0.1 CNC(C)CCO CBR02003 [0,0,0,0,0,0|3,0,0]=3 13 B6R0.1 COCC(O)CCl S615455 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.1 COCC(O)CN CDS009718 [0,0,0,0,0,0|3,0,1]=4 15 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,0,0,0,0,0|1,0,2]=3 16 B6R0.1 [Li]OC(=O)CCC S813958 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.1 C(=O)CC(C)O CDS019977 [1,0,0,0,0,0|1,0,2]=4 18 B5R0.1 C=C(C)CSC S866024 [1,0,0,0,0,0|1,0,1]=3 19 B5R0.1 CC(=O)CCN OTV000740 [1,0,0,0,0,0|1,0,1]=3 20 B5R0.1 CC(Br)CC#N CDS003547 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.1 CC(C)CCCl S564524 [1,0,0,0,0,0|1,0,1]=3 22 B5R0.1 CC(O)CNN CBR01627 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.1 CN(C)CCBr PH011840 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.1 CN(C)CCO S573124 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 CNCC(=O)C CBR02406 [1,0,0,0,0,0|1,0,1]=3 26 B5R0.1 CNCC(C)C CDS000422 [1,0,0,0,0,0|1,0,1]=3 27 B5R0.1 COCC(=O)N S371874 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.1 COC[C@@H](C)N CDS023796 [1,0,0,0,0,0|2,0,0]=3 29 B5R0.1 COC[C@H](C)N CDS001149 [1,0,0,0,0,0|2,0,0]=3 30 B5R0.1 NCCC(=O)N CDS000027 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.2 C#CCSCC R436380 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.2 C(=O)CCC=C CDS000721 [1,0,0,0,0,0|0,0,2]=3 33 B5R0.2 C=CCNCC PH014544 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.2 C=CCSCC S620327 [1,0,0,0,0,0|2,0,0]=3 35 B5R0.2 C=CSCCO PH007226 [1,0,0,0,0,0|3,0,0]=4 36 B5R0.2 CCC/C=N/O S429139 [1,0,0,0,0,0|1,0,2]=4 37 B5R0.2 CCCCSC S447420 [1,0,0,0,0,0|2,0,0]=3 38 B5R0.2 CCCC[Hg]Cl S829617 [1,0,0,0,0,0|2,0,0]=3 39 B5R0.2 CCCNCC CDS000615 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.2 CCCOCC CDS000380 [1,0,0,0,0,0|2,0,1]=4 41 B5R0.2 CCOCCN CDS000379 [1,0,0,0,0,0|2,0,1]=4 42 B5R0.2 CCSCCO PH011451 [1,0,0,0,0,0|1,0,2]=4 43 B5R0.2 CNCCCBr PH013730 [1,0,0,0,0,0|2,0,1]=4 44 B5R0.2 COCCSC S698245 [1,0,0,0,0,0|3,0,0]=4 45 B5R0.2 CSCCC#N T160407 [1,0,0,0,0,0|2,0,1]=4 46 B5R0.3 C(=O)C(S)CO S612626 [1,0,0,0,0,0|2,0,0]=3 47 B5R0.3 C/C(=C\Br)/CO S881295 [1,0,0,0,0,0|2,0,1]=4 48 B5R0.3 C=CC(C)C#N PH011344 [1,0,0,0,0,0|2,0,1]=4 49 B5R0.3 C=CC(O)CBr TMT00686 [1,0,0,0,0,0|3,0,0]=4 50 B5R0.3 CC(CN)CO CDS010871 [1,0,0,0,0,0|1,0,2]=4 51 B5R0.3 CCC(C)NN PH019109 [1,0,0,0,0,0|2,0,0]=3 52 B5R0.3 CCC(N)CC TMT00064 [1,0,0,0,0,0|2,0,1]=4 53 B5R0.3 CCC(O)CBr PH018186 [1,0,0,0,0,0|2,0,1]=4 54 B5R0.3 CCC(O)CN CDS000624 [1,0,0,0,0,0|2,0,1]=4 55 B7R0.2 C=CC(C)OC(=O)C S413755 [0,1,0,0,0,0|2,0,1]=4 56 B7R0.2 C=CC(O)CC(C)C PH008414 [0,1,0,0,0,0|2,0,0]=3 57 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,1,0,0,0,0|1,0,1]=3 58 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,1,0,0,0,0|1,0,2]=4 59 B7R0.2 CC(CCl)CN(C)C R276561 [0,1,0,0,0,0|2,0,1]=4 60 B7R0.2 CC(CN)CN(C)C CBR00154 [0,1,0,0,0,0|2,0,1]=4 61 B7R0.2 CCC(O)CC(C)C S447455 [0,1,0,0,0,0|2,0,1]=4 62 B7R0.2 CCC(O)CC(C)O PH001987 [0,1,0,0,0,0|2,0,1]=4 63 B7R0.3 C(=O)C(=C)CCCC R425885 [0,1,0,0,0,0|0,0,2]=3 64 B7R0.3 C=CC(O)C/C=C\C T241768 [0,1,0,0,0,0|2,0,1]=4 65 B7R0.3 C=CCOC(C)C=C T284599 [0,1,0,0,0,0|1,0,2]=4 66 B7R0.3 CC(CN)OCCO PH007420 [0,1,0,0,0,0|2,0,1]=4 67 B7R0.3 CCCCC(N)CC CDS021471 [0,1,0,0,0,0|2,0,1]=4 68 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,1,0,0,0,0|0,0,2]=3 69 B7R0.3 CCCN[C@H](C)CO PH014618 [0,1,0,0,0,0|0,0,2]=3 70 B7R0.3 CCCSC(C)CC S570672 [0,1,0,0,0,0|1,0,1]=3 71 B7R0.3 CCOCC(O)CCl S379220 [0,1,0,0,0,0|2,0,1]=4 72 B7R0.3 CCSCC(O)CO R161446 [0,1,0,0,0,0|1,0,2]=4 73 B7R0.3 CCSCC(O)CO S327050 [0,1,0,0,0,0|1,0,2]=4 74 B7R0.3 NCC(Cl)CCCCl PH010492 [0,1,0,0,0,0|2,0,1]=4 75 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [0,1,0,0,0,0|1,0,2]=4 76 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,1,0,0,0,0|2,0,1]=4 77 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,1,0,0,0,0|2,0,0]=3 78 B7R0.5 CC(=O)N(C)CCN PH019599 [0,1,0,0,0,0|2,0,0]=3 79 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,1,0,0,0,0|2,0,0]=3 80 B7R0.5 CC(CCN)N(C)C CBR00152 [0,1,0,0,0,0|3,0,0]=4 81 B7R0.5 CC(CCO)N(C)C CBR00155 [0,1,0,0,0,0|3,0,0]=4 82 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,1,0,0,0,0|2,0,1]=4 83 B7R0.5 CCCC(=C(C)C)C R289469 [0,1,0,0,0,0|1,0,1]=3 84 B7R0.5 CCCC(C)C(C)O S433373 [0,1,0,0,0,0|0,0,2]=3 85 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,1,0,0,0,0|1,0,0]=2 86 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,1,0,0,0,0|1,0,0]=2 87 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,1,0,0,0,0|1,0,0]=2 88 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,1,0,0,0,0|1,0,0]=2 89 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,1,0,0,0,0|1,0,2]=4 90 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,1,0,0,0,0|1,0,0]=2 91 B7R0.5 NCCC(N)C(=O)O PH018181 [0,1,0,0,0,0|2,0,0]=3 92 B7R0.7 C/C=C/C(O)CCC S417386 [0,1,0,0,0,0|2,0,0]=3 93 B7R0.7 C=CCC(O)CCC S350389 [0,1,0,0,0,0|2,0,0]=3 94 B7R0.7 CCC/C(=C/C#N)/C PH010112 [0,1,0,0,0,0|1,0,1]=3 95 B7R0.7 CCCC(C)CC#N PH002982 [0,1,0,0,0,0|1,0,1]=3 96 B7R0.7 CCCC(Cl)CCC S563323 [0,1,0,0,0,0|2,0,1]=4 97 B7R0.7 CCCC(S)CCO CDS001520 [0,1,0,0,0,0|1,0,2]=4 98 B7R0.7 CCOC(C)CCO S322008 [0,1,0,0,0,0|1,0,2]=4 99 B7R0.7 CCOC(C)CNC CBR01487 [0,1,0,0,0,0|2,0,1]=4 100 B7R0.10 C=CC(C)C(O)C=C T288918 [0,1,0,0,0,0|1,0,2]=4 101 B7R0.10 C=C[C@@H](O)[C@@H](O)CO T269530 [0,1,0,0,0,0|3,0,0]=4 102 B7R0.10 CCN(C)C(C)CO CBR01495 [0,1,0,0,0,0|1,0,2]=4 103 B7R0.11 C=CC(C)(O)CCC S504823 [0,1,0,0,0,0|1,0,0]=2 104 B7R0.11 CCCC(C)(C)CC R289418 [0,1,0,0,0,0|1,0,1]=3 105 B7R0.11 CCCC(C)(O)CC S426865 [0,1,0,0,0,0|1,0,1]=3 106 B7R0.11 CCCC(Cl)(Cl)C=O PH014411 [0,1,0,0,0,0|1,0,0]=2 107 B7R0.11 CCC[N+](C)(C)CC S765708 [0,1,0,0,0,0|2,0,1]=4 108 B7R0.11 CNCC(C)(C)CO CBR00150 [0,1,0,0,0,0|1,0,2]=4 109 B7R0.11 COC(C)(C)CCN CBR01630 [0,1,0,0,0,0|3,0,0]=4 110 B7R0.11 COCC(C)(C)CN CBR00889 [0,1,0,0,0,0|2,0,1]=4 111 B7R0.12 CCC(COC)NN PH019431 [0,1,0,0,0,0|3,0,0]=4 112 B7R0.12 CCN[C@H](CC)CO PH018891 [0,1,0,0,0,0|1,0,2]=4 113 B7R0.12 CCOC(CC)CN CBR01063 [0,1,0,0,0,0|2,0,1]=4 114 B7R1.1 BrCC1CCCC1 CDS005521 [0,0,0,1,0,0|1,0,1]=3 115 B7R1.1 BrCC1CCCO1 CDS001200 [0,0,0,1,0,0|2,0,1]=4 116 B7R1.1 CC=C1CCCC1 S431559 [0,0,0,1,0,0|1,0,1]=3 117 B7R1.1 CNC1CCCC1 CDS004583 [0,0,0,1,0,0|2,0,0]=3 118 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [0,0,0,1,0,0|3,0,0]=4 119 B7R1.1 CN[C@H]1CCNC1 CDS000053 [0,0,0,1,0,0|3,0,0]=4 120 B7R1.1 COC1CCNC1 CDS009205 [0,0,0,1,0,0|3,0,0]=4 121 B7R1.1 ClCC1CCOC1 CDS022549 [0,0,0,1,0,0|2,0,1]=4 122 B7R1.1 NCC1CCCC1 SYX00193 [0,0,0,1,0,0|1,0,1]=3 123 B7R1.1 NCC1CCNC1 CDS009628 [0,0,0,1,0,0|2,0,1]=4 124 B7R1.1 O=CC1CCCO1 CDS005466 [0,0,0,1,0,0|1,0,0]=2 125 B7R1.1 OCC1CCCN1 CDS000339 [0,0,0,1,0,0|1,0,2]=4 126 B7R1.2 CC1CCC(N1)C S652032 [0,0,0,1,0,0|2,0,1]=4 127 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,0,0,1,0,0|2,0,1]=4 128 B7R1.2 OC1C=CC(C1)O S779164 [0,0,0,1,0,0|3,0,0]=4 129 B7R1.3 CC1=CCCNC1 PHB00292 [0,0,0,1,0,0|2,0,1]=4 130 B7R1.3 CC1=CCNCC1 CBR01822 [0,0,0,1,0,0|2,0,1]=4 131 B7R1.3 CC1CNCCO1 CDS022716 [0,0,0,1,0,0|2,0,1]=4 132 B7R1.3 CC1NCCCS1 T149675 [0,0,0,1,0,0|3,0,0]=4 133 B7R1.3 IC1=CCCCC1 PH008510 [0,0,0,1,0,0|2,0,1]=4 134 B7R1.3 NC1CCCCC1 S512877 [0,0,0,1,0,0|2,0,1]=4 135 B7R1.3 NC1CCCCC1 S669822 [0,0,0,1,0,0|2,0,1]=4 136 B7R1.3 NC1CCCCC1 S926507 [0,0,0,1,0,0|2,0,1]=4 137 B7R1.3 NC1CCCOC1 CDS009128 [0,0,0,1,0,0|1,0,2]=4 138 B7R1.3 OC1CCCSC1 S461172 [0,0,0,1,0,0|1,1,1]=4 139 B7R1.4 CC1=C(CCC1)Br T256854 [0,0,0,1,0,0|1,0,1]=3 140 B7R1.4 CC1=CCCC1O T295310 [0,0,0,1,0,0|2,0,1]=4 141 B7R1.4 CC1CCCC1C R289701 [0,0,0,1,0,0|1,0,1]=3 142 B7R1.4 CC1CCCC1O CDS001174 [0,0,0,1,0,0|0,0,2]=3 143 B7R1.4 CN1CCN=C1N S897663 [0,0,0,1,0,0|3,0,0]=4 144 B7R1.4 CN1CCNC1=O CDS006142 [0,0,0,1,0,0|2,0,0]=3 145 B7R1.4 NC1CCOC1=O CDS012715 [0,0,0,1,0,0|2,0,0]=3 146 B7R1.4 NC1CCSC1=O S784036 [0,0,0,1,0,0|2,0,0]=3 147 B7R1.4 NN1CCOC1=O S462624 [0,0,0,1,0,0|3,0,0]=4 148 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,0,0,1,0,0|2,0,0]=3 149 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,0,0,1,0,0|2,0,0]=3 150 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,0,0,1,0,0|2,0,1]=4 151 B7R1.6 NCCC1CCC1 CBR02277 [0,0,0,1,0,0|2,0,1]=4 152 B7R1.21 CCCC1(CC1)N CBR00865 [0,0,0,1,0,0|2,0,1]=4 153 B7R1.22 CCC(N)C1CC1 CBR01739 [0,0,0,1,0,0|2,0,1]=4 154 B7R1.22 [C-]#[N+]C(C)C1CC1 PH016020 [0,0,0,1,0,0|2,0,0]=3 155 B7R1.25 CC1(COC1)C=O CDS006155 [0,0,0,1,0,0|1,0,0]=2 156 B7R1.25 CC1(COC1)CBr CDS007824 [0,0,0,1,0,0|2,0,1]=4 157 B7R1.25 CC1(COC1)CN CDS019169 [0,0,0,1,0,0|2,0,1]=4 158 B7R1.25 CC1(CSC1)CO SYX00240 [0,0,0,1,0,0|1,0,2]=4 159 B4R0.1 C=C(C)CN CDS003053 [2,0,0,0,0,0|1,0,1]=4 160 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|1,0,1]=4 161 B4R0.1 CC(C)NN CDS002505 [2,0,0,0,0,0|2,0,0]=4 162 B4R0.1 CC(C)NN CDS002842 [2,0,0,0,0,0|2,0,0]=4 163 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|1,0,1]=4 164 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|1,0,1]=4 165 B4R0.2 C=CCCN CDS021978 [2,0,0,0,0,0|1,0,1]=4 166 B4R0.2 CCCC[NH3+] S342920 [2,0,0,0,0,0|1,0,0]=3 167 B4R0.2 CC[PbH2]CC S818542 [2,0,0,0,0,0|1,0,0]=3 168 B4R0.2 NCCCF CDS007794 [2,0,0,0,0,0|2,0,0]=4 169 B4R0.2 OCCCF CDS002969 [2,0,0,0,0,0|1,0,1]=4 170 B4R0.2 SCCCN OTV000791 [2,0,0,0,0,0|1,1,0]=4 171 B6R0.2 C=C(C)CC(C)C R289256 [1,1,0,0,0,0|0,0,1]=3 172 B6R0.2 CC(=N)CC(=O)C S366234 [1,1,0,0,0,0|0,0,2]=4 173 B6R0.2 CC(=O)NC(C)C S378992 [1,1,0,0,0,0|1,0,1]=4 174 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,1,0,0,0,0|1,0,1]=4 175 B6R0.2 CC(Cl)CC(=O)O S419621 [1,1,0,0,0,0|1,0,1]=4 176 B6R0.3 CC(N)C(C)CO PH007413 [1,1,0,0,0,0|2,0,0]=4 177 B6R0.3 CC(O)C(C)CO S309524 [1,1,0,0,0,0|1,0,1]=4 178 B6R0.3 CCC(C)C(=O)N S799637 [1,1,0,0,0,0|1,0,1]=4 179 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [1,1,0,0,0,0|2,0,0]=4 180 B6R0.3 CCC(N)C(=O)N S784044 [1,1,0,0,0,0|1,0,1]=4 181 B6R0.3 CCC(O)C(=O)O CDS000492 [1,1,0,0,0,0|1,0,1]=4 182 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,1,0,0,0,0|1,0,1]=4 183 B6R0.3 CNC(C)C(C)C CBR00876 [1,1,0,0,0,0|1,0,1]=4 184 B6R0.4 C=C(Br)CCCO T297658 [1,1,0,0,0,0|1,0,1]=4 185 B6R0.4 C=CCCC(C)C R289442 [1,1,0,0,0,0|0,0,2]=4 186 B6R0.4 CC(=O)NCCCl CDS001220 [1,1,0,0,0,0|1,0,1]=4 187 B6R0.4 CC(=O)OCCS S363049 [1,1,0,0,0,0|1,0,1]=4 188 B6R0.4 CC(C)OCCN CDS000373 [1,1,0,0,0,0|1,0,1]=4 189 B6R0.4 CCC#CC(=O)C CDS000006 [1,1,0,0,0,0|0,0,2]=4 190 B6R0.4 CCCC=C(C)C S419117 [1,1,0,0,0,0|0,0,2]=4 191 B6R0.4 CCCSC(=O)C CDS000298 [1,1,0,0,0,0|0,0,1]=3 192 B6R0.4 CCCSC(C)C S570702 [1,1,0,0,0,0|0,0,1]=3 193 B6R0.4 CCNCC(=O)N S877379 [1,1,0,0,0,0|1,0,1]=4 194 B6R0.4 CCNCC(=O)N S986194 [1,1,0,0,0,0|1,0,1]=4 195 B6R0.4 CCSCC(=O)C S614262 [1,1,0,0,0,0|0,0,1]=3 196 B6R0.4 CNCCC(=O)O CDS013939 [1,1,0,0,0,0|1,0,1]=4 197 B6R0.4 CSCCC(=O)Cl CDS000414 [1,1,0,0,0,0|1,0,1]=4 198 B6R0.4 CSCCC(C)C S351520 [1,1,0,0,0,0|0,0,1]=3 199 B6R0.4 NC(=O)CCCCl OTV000845 [1,1,0,0,0,0|1,0,1]=4 200 B6R0.4 O=C(O)CCCS CDS004545 [1,1,0,0,0,0|1,0,1]=4 201 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [1,1,0,0,0,0|0,0,2]=4 202 B6R0.5 CC(C)(C)CCCl S416630 [1,1,0,0,0,0|1,0,1]=4 203 B6R0.5 CC(C)(Cl)CCCl S434116 [1,1,0,0,0,0|1,0,1]=4 204 B6R0.5 CC(C)(F)CCO PH018175 [1,1,0,0,0,0|1,0,1]=4 205 B6R0.5 CC(C)(O)CCCl CDS019086 [1,1,0,0,0,0|1,0,1]=4 206 B6R0.5 CC(C)(O)CCN CDS019270 [1,1,0,0,0,0|1,0,1]=4 207 B6R0.5 CCCS(=O)(=O)[S-] S47857 [1,1,0,0,0,0|2,0,0]=4 208 B6R0.5 CCNC(C)(C)C CDS000392 [1,1,0,0,0,0|1,0,1]=4 209 B6R0.5 CNCC(C)(C)C CBR00855 [1,1,0,0,0,0|1,0,1]=4 210 B6R0.5 CNCC(C)(C)C CDS011416 [1,1,0,0,0,0|1,0,1]=4 211 B6R0.5 COCC(C)(C)N CBR00858 [1,1,0,0,0,0|1,0,1]=4 212 B6R0.5 CS(=O)(=O)CCN CDS005167 [1,1,0,0,0,0|2,0,0]=4 213 B6R0.6 C=C=CCCCO CVT00100 [1,1,0,0,0,0|2,0,0]=4 214 B6R0.6 C=CCSCCC S357391 [1,1,0,0,0,0|1,0,0]=3 215 B6R0.6 CCCCCSC S357952 [1,1,0,0,0,0|0,1,1]=4 216 B6R0.6 CCCCNC=O S550981 [1,1,0,0,0,0|0,0,0]=2 217 B6R0.6 CCCCSC#N S449814 [1,1,0,0,0,0|1,0,1]=4 218 B6R0.6 CCCNCCC R580155 [1,1,0,0,0,0|1,0,1]=4 219 B6R0.6 CCCOCC#N PH011429 [1,1,0,0,0,0|1,0,1]=4 220 B6R0.6 CCCSCCO S408859 [1,1,0,0,0,0|0,0,2]=4 221 B6R0.6 CCOCC[Hg]Cl S564443 [1,1,0,0,0,0|2,0,0]=4 222 B6R0.6 CCSCCCO PH017932 [1,1,0,0,0,0|0,0,2]=4 223 B6R0.6 COCCCC=O CDS022820 [1,1,0,0,0,0|0,0,0]=2 224 B6R0.6 COCCN=C=O CBR02010 [1,1,0,0,0,0|1,0,1]=4 225 B6R0.6 COCCNC=O PH007296 [1,1,0,0,0,0|1,0,0]=3 226 B6R0.6 FCCCCCBr CBR02103 [1,1,0,0,0,0|1,0,1]=4 227 B6R0.6 [C-]#[N+]CCCOC PH015420 [1,1,0,0,0,0|2,0,0]=4 228 B6R0.8 C(=O)C(C)(C)CO R425931 [1,1,0,0,0,0|1,0,0]=3 229 B6R0.8 C=CC(C)(C)CC R289280 [1,1,0,0,0,0|1,0,0]=3 230 B6R0.8 CC(Cl)(C=O)CCl PH007234 [1,1,0,0,0,0|1,0,0]=3 231 B6R0.9 CCC(CC)CN CDS014133 [1,1,0,0,0,0|1,0,1]=4 232 B6R0.9 CCC(CC)NC CBR01265 [1,1,0,0,0,0|1,0,1]=4 233 B6R0.9 CCC(CN)OC CBR00912 [1,1,0,0,0,0|1,0,1]=4 234 B6R0.9 CCC(CN)OC CDS002072 [1,1,0,0,0,0|1,0,1]=4 235 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,2,0,0,0,0|1,0,1]=4 236 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,2,0,0,0,0|1,0,0]=3 237 B8R0.2 CCC(C)C(C)C(C)O S416983 [0,2,0,0,0,0|0,0,2]=4 238 B8R0.2 CCC(C)C(O)C(C)C S408050 [0,2,0,0,0,0|1,0,1]=4 239 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,2,0,0,0,0|1,0,0]=3 240 B8R0.2 CC[C@@H](C)[C@H](O)[C@@H](C)O T259209 [0,2,0,0,0,0|1,0,1]=4 241 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,2,0,0,0,0|2,0,0]=4 242 B8R0.5 C(=C/[C@H](O)C[C@H](C)O)\C T262730 [0,2,0,0,0,0|2,0,0]=4 243 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,2,0,0,0,0|1,0,1]=4 244 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,2,0,0,0,0|1,0,0]=3 245 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [0,2,0,0,0,0|1,0,1]=4 246 B8R0.19 CCC(C)CC(O)CC S430854 [0,2,0,0,0,0|1,0,1]=4 247 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [0,2,0,0,0,0|0,0,2]=4 248 B8R0.19 C[C@H](CO)C[C@@H](C)CO T297240 [0,2,0,0,0,0|0,0,2]=4 249 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,2,0,0,0,0|0,0,2]=4 250 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,2,0,0,0,0|1,0,1]=4 251 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [0,2,0,0,0,0|1,0,1]=4 252 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,2,0,0,0,0|1,0,1]=4 253 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,2,0,0,0,0|1,0,0]=3 254 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,2,0,0,0,0|1,0,0]=3 255 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,2,0,0,0,0|1,0,0]=3 256 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,2,0,0,0,0|1,0,0]=3 257 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,2,0,0,0,0|1,0,0]=3 258 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,2,0,0,0,0|1,0,0]=3 259 B8R0.24 C=CC(C)CC(C)(C)C S431591 [0,2,0,0,0,0|1,0,0]=3 260 B8R0.24 CC(CS)CC(C)(C)C S663433 [0,2,0,0,0,0|0,1,1]=4 261 B8R0.34 C=CC(C)(O)CC(C)C PH007072 [0,2,0,0,0,0|1,0,0]=3 262 B8R0.34 CC(C)CC(C)(C)CO S444049 [0,2,0,0,0,0|0,0,2]=4 263 B8R0.34 CCC(C)(O)CC(C)C S411906 [0,2,0,0,0,0|1,0,1]=4 264 B8R0.34 CNC(C)(C)CC(C)O PH007127 [0,2,0,0,0,0|2,0,0]=4 265 B8R0.1 C/C=C\C(O)CCCC S364290 [0,2,0,0,0,0|2,0,0]=4 266 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,2,0,0,0,0|1,0,0]=3 267 B8R0.3 CCCC(O)C(C)CC S412430 [0,2,0,0,0,0|1,0,1]=4 268 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,2,0,0,0,0|1,0,0]=3 269 B8R0.6 CCC(C)CNCCO S393967 [0,2,0,0,0,0|1,0,1]=4 270 B8R0.6 CCCCSC(C)CC S570613 [0,2,0,0,0,0|1,0,1]=4 271 B8R0.6 O=CCCCC(O)C=O PH009970 [0,2,0,0,0,0|1,0,0]=3 272 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,2,0,0,0,0|0,0,1]=3 273 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,2,0,0,0,0|0,0,0]=2 274 B8R0.8 CCCCC(C)C(C)O S374199 [0,2,0,0,0,0|0,0,2]=4 275 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,2,0,0,0,0|1,0,0]=3 276 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,2,0,0,0,0|1,0,0]=3 277 B8R0.8 NCCCC(N)C(=O)O S594881 [0,2,0,0,0,0|1,0,0]=3 278 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,2,0,0,0,0|1,0,0]=3 279 B8R0.11 CCCCC(CC)CCl S431516 [0,2,0,0,0,0|1,0,1]=4 280 B8R0.11 CCCCC(CC)CN CDS000347 [0,2,0,0,0,0|1,0,1]=4 281 B8R0.11 COC(CCCCl)OC PH000494 [0,2,0,0,0,0|2,0,0]=4 282 B8R0.11 COC(CCCN)OC PH000174 [0,2,0,0,0,0|2,0,0]=4 283 B8R0.25 CCCCC(C)(O)CC S433217 [0,2,0,0,0,0|1,0,1]=4 284 B8R0.25 CCCCC(Cl)(Cl)C=O PH014412 [0,2,0,0,0,0|1,0,0]=3 285 B8R0.12 C=CCC(C)(C)C(=O)C T292311 [0,2,0,0,0,0|0,0,2]=4 286 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,2,0,0,0,0|0,0,0]=2 287 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [0,2,0,0,0,0|0,0,0]=2 288 B8R0.12 CCCC(C)(O)C(C)C R436097 [0,2,0,0,0,0|1,0,1]=4 289 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [0,2,0,0,0,0|1,0,0]=3 290 B8R0.14 CCCC(C)C(C)(C)O S433187 [0,2,0,0,0,0|0,0,2]=4 291 B8R0.14 CCCC(C)S(=O)(=O)Cl CDS005988 [0,2,0,0,0,0|1,0,0]=3 292 B8R0.14 CCCC(O)P(=O)(O)O PH007233 [0,2,0,0,0,0|2,0,0]=4 293 B8R0.15 CC(C)N(C=O)CCO PH000615 [0,2,0,0,0,0|2,0,0]=4 294 B8R0.15 CCN(CCO)C(=O)C PH010390 [0,2,0,0,0,0|2,0,0]=4 295 B8R0.22 C(=O)N(CCO)CCO S617296 [0,2,0,0,0,0|2,0,0]=4 296 B8R0.22 CCCC(C=O)CCC PH014413 [0,2,0,0,0,0|0,0,0]=2 297 B8R0.30 C=CCC(C)(O)CCC S417416 [0,2,0,0,0,0|1,0,0]=3 298 B8R0.30 CCCC(C)(O)CCC S431621 [0,2,0,0,0,0|1,0,1]=4 299 B8R0.13 C#CC(C)(O)C(O)CC R229326 [0,2,0,0,0,0|1,0,1]=4 300 B8R0.13 CCC(C)C(C)(C)CO PH007256 [0,2,0,0,0,0|0,0,2]=4 301 B8R0.13 CCC(C)C(C)(O)CC S411892 [0,2,0,0,0,0|1,0,1]=4 302 B8R0.20 CCC(O)C(CC)CC S442526 [0,2,0,0,0,0|1,0,1]=4 303 B6R1.2 CC1CCNC1 CDS003772 [1,0,0,1,0,0|1,0,1]=4 304 B6R1.2 CC1NCCS1 CDS001533 [1,0,0,1,0,0|1,1,0]=4 305 B6R1.2 CC1SCCS1 CDS001515 [1,0,0,1,0,0|1,1,0]=4 306 B6R1.2 C[C@@H]1CCNC1 CDS006861 [1,0,0,1,0,0|1,0,1]=4 307 B6R1.2 C[C@H]1CCNC1 CDS009158 [1,0,0,1,0,0|1,0,1]=4 308 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,1,0,0|1,0,1]=4 309 B6R1.2 O[C@H]1CCNC1 CDS003495 [1,0,0,1,0,0|1,0,1]=4 310 B6R1.3 CNCC1CC1 CBR00064 [1,0,0,1,0,0|1,0,1]=4 311 B6R1.3 NCCC1CC1 CDS004252 [1,0,0,1,0,0|1,0,1]=4 312 B6R1.5 CN1CC(C1)N CDS007511 [1,0,0,1,0,0|2,0,0]=4 313 B6R1.5 NC1CC(C1)O CDS022886 [1,0,0,1,0,0|1,0,1]=4 314 B6R1.5 O=C1CC(C1)Br SYX00267 [1,0,0,1,0,0|1,0,1]=4 315 B6R1.8 CC1OC1CO PH008155 [1,0,0,1,0,0|1,0,1]=4 316 B6R1.8 CCC1CC1N CDS012189 [1,0,0,1,0,0|1,0,0]=3 317 B6R1.9 CC1CC1(C)C R289639 [1,0,0,1,0,0|0,0,1]=3 318 B6R1.10 O=S1(=O)CCC1 S620734 [1,0,0,1,0,0|2,0,0]=4 319 B6R1.11 CC(C)C1CC1 R289612 [1,0,0,1,0,0|0,0,1]=3 320 B6R1.11 CC(N)C1CC1 CDS018130 [1,0,0,1,0,0|1,0,0]=3 321 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [1,0,0,1,0,0|1,0,0]=3 322 B6R1.11 NC(=O)C1CC1 S455989 [1,0,0,1,0,0|1,0,1]=4 323 B6R1.4 CC1CCC1=O CDS021461 [1,0,0,1,0,0|0,0,0]=2 324 B6R1.4 O=C1CCC1=O S869309 [1,0,0,1,0,0|1,0,1]=4 325 B6R1.6 N#CC1CCC1 CDS014291 [1,0,0,1,0,0|1,0,1]=4 326 B6R1.6 NCC1CCC1 CDS009558 [1,0,0,1,0,0|1,0,1]=4 327 B8R1.1 CCC1CCC(C1)C R289752 [0,1,0,1,0,0|1,0,1]=4 328 B8R1.1 CN1CCC(C1)CBr CBR01706 [0,1,0,1,0,0|1,0,1]=4 329 B8R1.1 CN1CCC(C1)CCl CBR01971 [0,1,0,1,0,0|1,0,1]=4 330 B8R1.1 CN1CCC(C1)NN PH019450 [0,1,0,1,0,0|2,0,0]=4 331 B8R1.1 CNC1CCN(C1)C CDS000172 [0,1,0,1,0,0|2,0,0]=4 332 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,1,0,1,0,0|0,0,2]=4 333 B8R1.4 CC1CC(CCN1)O CDS008819 [0,1,0,1,0,0|2,0,0]=4 334 B8R1.4 CC1CCCC(C1)N CDS007614 [0,1,0,1,0,0|1,0,1]=4 335 B8R1.4 CC1CCCC(C1)S CDS023316 [0,1,0,1,0,0|0,1,1]=4 336 B8R1.4 CC1CCOS(=O)O1 S359173 [0,1,0,1,0,0|2,0,0]=4 337 B8R1.4 N1C(CCCC1C)C S379425 [0,1,0,1,0,0|1,0,1]=4 338 B8R1.4 N1C(CCCC1C)C S379727 [0,1,0,1,0,0|1,0,1]=4 339 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,1,0,1,0,0|1,0,1]=4 340 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,1,0,1,0,0|2,0,0]=4 341 B8R1.4 OC1C=C(CCC1)Br T262986 [0,1,0,1,0,0|2,0,0]=4 342 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [0,1,0,1,0,0|1,0,1]=4 343 B8R1.18 CC1=NC(OC1C)C CDS001470 [0,1,0,1,0,0|2,0,0]=4 344 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,1,0,0|0,0,0]=2 345 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,1,0,1,0,0|1,0,0]=3 346 B8R1.51 CC1CNC(C1)(C)C CBR01529 [0,1,0,1,0,0|1,0,1]=4 347 B8R1.2 BrCC1CCOCC1 CDS013754 [0,1,0,1,0,0|1,0,1]=4 348 B8R1.2 C#CC1CCOCC1 CDS024231 [0,1,0,1,0,0|1,0,1]=4 349 B8R1.2 CNC1CCOCC1 CDS001741 [0,1,0,1,0,0|2,0,0]=4 350 B8R1.2 COC1CCCNC1 CDS007978 [0,1,0,1,0,0|1,0,1]=4 351 B8R1.2 N#CC1CCCNC1 CDS008635 [0,1,0,1,0,0|1,0,1]=4 352 B8R1.2 N#C[C@@H]1CCCNC1 CDS008821 [0,1,0,1,0,0|1,0,1]=4 353 B8R1.2 NCC1=CCCCC1 CBR00863 [0,1,0,1,0,0|1,0,1]=4 354 B8R1.2 NCC1CCCCO1 CDS006458 [0,1,0,1,0,0|1,0,1]=4 355 B8R1.2 NCC1CCCCO1 CDS006719 [0,1,0,1,0,0|1,0,1]=4 356 B8R1.2 NCC1CCCNC1 CDS013586 [0,1,0,1,0,0|1,0,1]=4 357 B8R1.2 NCC1CCOCC1 CDS003651 [0,1,0,1,0,0|1,0,1]=4 358 B8R1.2 NNC1CCCCC1 S859435 [0,1,0,1,0,0|2,0,0]=4 359 B8R1.2 O=CC1CCCCO1 CDS019507 [0,1,0,1,0,0|0,0,0]=2 360 B8R1.2 O=CC1CCNCC1 CDS013816 [0,1,0,1,0,0|0,0,0]=2 361 B8R1.2 O=CC1CCOCC1 CDS020197 [0,1,0,1,0,0|0,0,0]=2 362 B8R1.2 O=CC1CCSCC1 CDS020250 [0,1,0,1,0,0|0,0,0]=2 363 B8R1.2 OCC1CCCOC1 CDS015486 [0,1,0,1,0,0|0,0,2]=4 364 B8R1.2 SCC1CCCCC1 CDS020661 [0,1,0,1,0,0|0,1,1]=4 365 B8R1.2 [C-]#[N+]C1CCOCC1 PH015905 [0,1,0,1,0,0|2,0,0]=4 366 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,1,0,1,0,0|1,0,1]=4 367 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,1,0,1,0,0|1,0,1]=4 368 B8R1.3 CC1CCC(CC1)N T138053 [0,1,0,1,0,0|1,0,1]=4 369 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,1,0,1,0,0|1,0,1]=4 370 B8R1.5 CC1SCCNC1=O R305707 [0,1,0,1,0,0|1,0,0]=3 371 B8R1.5 NC1CCCNC1=O CDS020148 [0,1,0,1,0,0|1,0,0]=3 372 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,1,0,1,0,0|1,0,0]=3 373 B8R1.5 O=C1CCOCC1F SYX00096 [0,1,0,1,0,0|1,0,0]=3 374 B8R1.5 OC1CCCC=C1Br T272590 [0,1,0,1,0,0|2,0,0]=4 375 B8R1.22 CC1CCCCCO1 T168866 [0,1,0,1,0,0|1,0,1]=4 376 B8R1.50 CC1C(=O)COC1=O S839418 [0,1,0,1,0,0|1,0,1]=4 377 B8R1.50 CC1CCC(C1O)O S352810 [0,1,0,1,0,0|0,0,2]=4 378 B8R1.50 CN1CCN(C1=S)C R366706 [0,1,0,1,0,0|1,1,0]=4 379 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [0,1,0,1,0,0|0,0,2]=4 380 B8R1.52 CC1(CCCO1)C#N CBR00119 [0,1,0,1,0,0|1,0,1]=4 381 B8R1.52 C[C@]1(CCCN1)CO CDS021337 [0,1,0,1,0,0|0,0,2]=4 382 B8R1.7 CC(C)C1CCCC1 R289671 [0,1,0,1,0,0|1,0,1]=4 383 B8R1.7 N=C(N)C1CCCO1 PH015042 [0,1,0,1,0,0|2,0,0]=4 384 B8R1.7 NC(=O)C1CCCC1 EME00440 [0,1,0,1,0,0|0,0,0]=2 385 B8R1.7 NC(=O)C1CCCN1 CDS008010 [0,1,0,1,0,0|1,0,0]=3 386 B8R1.7 O=C(O)C1CCNC1 CDS007406 [0,1,0,1,0,0|1,0,0]=3 387 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [0,1,0,1,0,0|2,0,0]=4 388 B8R1.7 S=C([S-])C1CCCN1 R128589 [0,1,0,1,0,0|1,1,0]=4 389 B8R1.19 CC1CCCS1(=O)=O S566659 [0,1,0,1,0,0|1,0,0]=3 390 B8R1.19 CN1CCCS1(=O)=O CDS023411 [0,1,0,1,0,0|2,0,0]=4 391 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,1,0,1,0,0|1,0,0]=3 392 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,1,0,1,0,0|1,0,0]=3 393 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,1,0,1,0,0|1,0,1]=4 394 B8R1.78 CC1(COC1)C(=O)O SYX00377 [0,1,0,1,0,0|1,0,0]=3 395 B8R1.8 C(=C1CCCC1)C#N T175536 [0,1,0,1,0,0|1,0,1]=4 396 B8R1.8 CCCC1C=CCC1 R289795 [0,1,0,1,0,0|1,0,0]=3 397 B8R1.8 CCCC1OCCO1 S364665 [0,1,0,1,0,0|2,0,0]=4 398 B8R1.8 CCNC1CCCC1 CBR00868 [0,1,0,1,0,0|1,0,1]=4 399 B8R1.8 NCCC1CCCC1 CDS008185 [0,1,0,1,0,0|1,0,1]=4 400 B8R1.8 NCCC1CCCC1 T175072 [0,1,0,1,0,0|1,0,1]=4 401 B8R1.8 S=C=NC1CCCC1 CDS000716 [0,1,0,1,0,0|0,1,1]=4 402 B8R1.11 C#C[C@H]1CCC[C@@H]1O R238252 [0,1,0,1,0,0|1,0,1]=4 403 B8R1.11 CC1CCC=C1C#N T238554 [0,1,0,1,0,0|1,0,1]=4 404 B8R1.11 CCC1CCNC1=O CBR01663 [0,1,0,1,0,0|1,0,0]=3 405 B8R1.11 CN1CCCC1CCl CBR02411 [0,1,0,1,0,0|1,0,1]=4 406 B8R1.11 CN1CCCC1CN CBR00699 [0,1,0,1,0,0|1,0,1]=4 407 B8R1.11 CN1CCCC1CO CDS011078 [0,1,0,1,0,0|0,0,2]=4 408 B8R1.11 N#CC1CCCC1=O CDS020714 [0,1,0,1,0,0|0,0,1]=3 409 B8R1.11 NN[C@@H]1CCC[C@H]1O CBR01625 [0,1,0,1,0,0|2,0,0]=4 410 B8R1.11 N[C@H]1CCC[C@H]1CO BBO000401 [0,1,0,1,0,0|0,0,2]=4 411 B8R1.11 O=C1CCCN1CO S362557 [0,1,0,1,0,0|1,0,0]=3 412 B8R1.28 CCC(C)(O)C1CC1 S34631 [0,1,0,1,0,0|1,0,1]=4 413 B8R1.72 CC1(CCCCN1)C PH019129 [0,1,0,1,0,0|2,0,0]=4 414 B8R1.60 CCC1(CCC1)CN CBR00151 [0,1,0,1,0,0|1,0,1]=4 415 B8R1.60 OCC1(CCC1)CO SYX00226 [0,1,0,1,0,0|0,0,2]=4 416 B8R2.34 [C@H]12CC[C@H](C1)NC2 CDS019247 [0,0,0,2,0,0|1,0,1]=4 417 B8R2.38 [C@@H]12CCC([C@@H]1C2)O T227315 [0,0,0,2,0,0|0,0,2]=4