0 B5R0.3 Br/C=C(\Br)/CBr S53202 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 C(=O)C(S)CO S612626 [0,0,0,0,0,0|0,1,3]=4 2 B5R0.3 C/C(=C\Br)/CO S881295 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.3 C/C(=N\O)/CS R262161 [0,0,0,0,0,0|2,1,0]=3 4 B5R0.3 CC(CN)CO CDS010871 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.3 CCC(=O)CO R277614 [0,0,0,0,0,0|1,0,0]=1 6 B5R0.3 CCC(N)CC TMT00064 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.3 CCC(O)CBr PH018186 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.3 CCC(O)CN CDS000624 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.3 CCN(O)CC S623067 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.3 CC[Tl](Br)CC S837075 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.3 CC[Tl](I)CC S837083 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.3 CNC(=O)CCl OTV000964 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.3 CNC(=O)NN CDS019843 [0,0,0,0,0,0|4,0,0]=4 14 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [0,0,0,0,0,0|3,0,1]=4 15 B5R0.3 NC(CBr)CBr R150371 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.3 NCC(Br)CBr R151203 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.3 NCC(CN)N S741841 [0,0,0,0,0,0|3,0,1]=4 18 B5R0.3 OC(CF)CBr CDS019708 [0,0,0,0,0,0|2,0,2]=4 19 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|0,0,3]=4 20 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 CCB(O)O CDS003542 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|2,1,0]=4 26 B4R0.1 CNC(=O)Cl CDS009330 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|0,1,0]=2 29 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|0,0,1]=2 30 B4R0.1 O=S(O)O[TlH2] S826111 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.2 NCCCF CDS007794 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|1,0,1]=3 35 B4R0.2 OCCCF CDS002969 [1,0,0,0,0,0|1,0,1]=3 36 B4R0.2 OCNCCl R464872 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.2 SCCCN OTV000791 [1,0,0,0,0,0|1,1,1]=4 38 B6R0.1 C=C(CO)CCO T293814 [0,1,0,0,0,0|1,0,0]=2 39 B6R0.1 CC(CO)CCN CDS000171 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.1 CC/C=C(\C)/CC R289574 [0,1,0,0,0,0|3,0,0]=4 41 B6R0.1 CC/C=C(\C)/CC R289582 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|2,0,0]=3 43 B6R0.1 CCC(=O)COC CDS024044 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.1 CCC(=O)OCS PH000959 [0,1,0,0,0,0|1,1,0]=3 45 B6R0.1 CCNC(=O)CBr CBR01984 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.1 CCNC(=O)CCl TMT00299 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.1 CCOC(=O)NC PH010865 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.1 CCOC(=O)N[O-] S859273 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.1 CCSC(=O)CC CDS001498 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.1 CC[C@H](N)COC PH019017 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.1 CNCC(=O)NC CBR00235 [0,1,0,0,0,0|3,0,0]=4 52 B6R0.1 CNCC(=O)OC PH006931 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.1 COCC(O)CCl S615455 [0,1,0,0,0,0|1,0,2]=4 54 B6R0.1 COCC(O)CN CDS009718 [0,1,0,0,0,0|1,0,2]=4 55 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.1 N/C(=N\O)/CCO CBR01465 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.1 [Li]OC(=O)CCC S813958 [0,1,0,0,0,0|3,0,0]=4 58 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,1,0,0,0,0|3,0,0]=4 59 B6R0.3 CC(C)C(=O)NN CDS003555 [0,1,0,0,0,0|3,0,0]=4 60 B6R0.3 CC(N)C(C)CO PH007413 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.3 CC(O)C(=O)NN PH018680 [0,1,0,0,0,0|2,0,0]=3 62 B6R0.3 CC(O)C(C)CO S309524 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.3 CN(C)C(=O)CO CDS023758 [0,1,0,0,0,0|2,0,0]=3 65 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,1,0,0,0,0|3,0,0]=4 66 B6R0.3 COC(=O)C(C)N S378909 [0,1,0,0,0,0|3,0,0]=4 67 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.8 O=P(O)(CO)CO S406821 [0,1,0,0,0,0|1,0,0]=2 69 B6R1.2 O=C1CC=CC1 CDS003851 [0,0,0,1,0,0|2,0,0]=3 70 B6R1.2 OC1CNOC1 CBR01544 [0,0,0,1,0,0|1,0,2]=4 71 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,1,0,0|2,0,0]=3 72 B6R1.4 O=C1CCC1=O S869309 [0,0,0,1,0,0|1,0,2]=4 73 B6R1.6 BrCC1COC1 CDS024465 [0,0,0,1,0,0|2,0,1]=4 74 B6R1.6 ICC1COC1 CDS024395 [0,0,0,1,0,0|2,0,1]=4 75 B6R1.8 CC1OC1CO PH008155 [0,0,0,1,0,0|1,0,2]=4 76 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|1,0,1]=4 77 B3R0.1 CCCC S124796 [2,0,0,0,0,0|1,0,1]=4 78 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|2,0,0]=4 79 B3R0.1 NCCN S573019 [2,0,0,0,0,0|2,0,0]=4 80 B3R0.1 [O-]CC[O-] R647071 [2,0,0,0,0,0|0,0,2]=4 81 B3R0.2 BC(=O)O R277436 [2,0,0,0,0,0|1,0,0]=3 82 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|0,0,0]=2 83 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|0,0,0]=2 84 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,1]=4 85 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|2,0,0]=4 86 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|1,0,1]=4 87 B5R0.1 C=C(C)CSC S866024 [1,1,0,0,0,0|1,1,0]=4 88 B5R0.1 C=COC(=O)C S458201 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.1 CC(=O)/C=C\N S312274 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.1 CC(=O)CCN OTV000740 [1,1,0,0,0,0|1,0,0]=3 91 B5R0.1 CN(C)CCO S573124 [1,1,0,0,0,0|2,0,0]=4 92 B5R0.1 CNCC(=O)C CBR02406 [1,1,0,0,0,0|1,0,0]=3 93 B5R0.1 COCC(=N)N CBR01671 [1,1,0,0,0,0|2,0,0]=4 94 B5R0.1 COCC(=O)N S371874 [1,1,0,0,0,0|1,0,0]=3 95 B5R0.1 COC[C@@H](C)N CDS023796 [1,1,0,0,0,0|1,0,1]=4 96 B5R0.1 COC[C@H](C)N CDS001149 [1,1,0,0,0,0|1,0,1]=4 97 B5R0.1 CONC(=O)N S802999 [1,1,0,0,0,0|2,0,0]=4 98 B5R0.1 N=C(N)CCO PH014361 [1,1,0,0,0,0|2,0,0]=4 99 B5R0.1 NCCC(=O)N CDS000027 [1,1,0,0,0,0|2,0,0]=4 100 B5R0.1 O=C(O)/C=C/Cl R426903 [1,1,0,0,0,0|1,0,1]=4 101 B5R0.1 O=C(O)/C=C\I PH010791 [1,1,0,0,0,0|1,0,1]=4 102 B5R0.1 O=C(O)C[Hg]Cl S881910 [1,1,0,0,0,0|1,0,0]=3 103 B5R0.5 C=C(C)C(=O)C CDS000556 [1,1,0,0,0,0|1,0,1]=4 104 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|1,0,0]=3 105 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|1,0,0]=3 106 B5R0.5 CC(O)C(=O)[O-] S933260 [1,1,0,0,0,0|0,0,1]=3 107 B5R0.5 O=C(O)C(=O)O S647829 [1,1,0,0,0,0|0,0,1]=3 108 B5R0.2 CCC/C=N/O S429139 [1,1,0,0,0,0|2,0,0]=4 109 B5R0.2 CCSCCO PH011451 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.2 OC/C=C/CO PH000110 [1,1,0,0,0,0|0,0,0]=2 111 B7R0.2 C=C(CO)CC(C)C T296279 [0,2,0,0,0,0|2,0,0]=4 112 B7R0.2 CC(C)OC(=O)CS S593931 [0,2,0,0,0,0|1,1,0]=4 113 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,2,0,0,0,0|2,0,0]=4 114 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,2,0,0,0,0|1,0,1]=4 116 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.3 C=CCOC(=O)CBr PH008698 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.3 CCCNC(=O)CCl OTV000047 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.3 CCCOC(=O)CBr PH011324 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.3 CCCOC(=O)CCl S431443 [0,2,0,0,0,0|2,0,0]=4 121 B7R0.3 CCCOC(=O)CN PH019063 [0,2,0,0,0,0|2,0,0]=4 122 B7R0.3 CCOCC(=O)OC EME00071 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.3 CNC(=O)OCCO S392650 [0,2,0,0,0,0|2,0,0]=4 124 B7R0.3 COCCC(=O)NN CDS018970 [0,2,0,0,0,0|2,0,0]=4 125 B7R0.3 NNC(=O)CCCO CDS001562 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.3 NNC(=O)OCCO S749680 [0,2,0,0,0,0|2,0,0]=4 127 B7R0.5 CCOC(=O)C(Br)Br PH011431 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,2,0,0,0,0|2,0,0]=4 129 B7R0.5 COCC(=O)C(C)C CDS024045 [0,2,0,0,0,0|1,0,0]=3 130 B7R0.7 CCNC(=O)CC#N OTV000131 [0,2,0,0,0,0|2,0,0]=4 131 B7R0.7 CCOC(=O)CCI T255378 [0,2,0,0,0,0|2,0,0]=4 132 B7R0.7 CCOC(=O)CNC PH000310 [0,2,0,0,0,0|2,0,0]=4 133 B7R0.7 CCOC(=O)CNN CDS009912 [0,2,0,0,0,0|2,0,0]=4 134 B7R0.7 CCOC(=O)NOC PH005154 [0,2,0,0,0,0|2,0,0]=4 135 B7R0.7 CCSC(=O)SCC S189634 [0,2,0,0,0,0|2,0,0]=4 136 B7R0.10 C=C[C@@H](O)[C@@H](O)CO T269530 [0,2,0,0,0,0|0,0,2]=4 137 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|1,0,0]=3 138 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,2,0,0,0,0|0,0,0]=2 139 B7R0.11 CCS(=O)(=O)CCO PH010969 [0,2,0,0,0,0|2,0,0]=4 140 B7R0.13 CC(O)C(C)(C)CO S368474 [0,2,0,0,0,0|1,0,1]=4 141 B7R0.13 OCC(O)(Br)C(O)Br T332739 [0,2,0,0,0,0|0,0,2]=4 142 B7R0.14 CC(C)(O)C(=O)NN S677418 [0,2,0,0,0,0|2,0,0]=4 143 B7R0.14 O=C(CCl)C(F)(F)F CDS021695 [0,2,0,0,0,0|2,0,0]=4 144 B7R0.15 CC(=O)/C(=N/O)/CCl PH000849 [0,2,0,0,0,0|2,0,0]=4 145 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,2,0,0,0,0|2,0,0]=4 146 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [0,2,0,0,0,0|2,0,0]=4 147 B7R0.16 O=C(C(Br)Br)C(Br)Br T295833 [0,2,0,0,0,0|2,0,0]=4 148 B7R0.18 CCC(C)(CO)CO R276413 [0,2,0,0,0,0|1,0,1]=4 149 B7R0.18 CCC(N)(CO)CO R750743 [0,2,0,0,0,0|1,0,1]=4 150 B7R0.18 NC(CO)(CO)CO S693006 [0,2,0,0,0,0|0,0,2]=4 151 B7R0.18 [NH3+]C(CO)(CO)CO R580929 [0,2,0,0,0,0|0,0,2]=4 152 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|0,1,0]=3 153 B7R1.1 OCC1=NOC=C1 PHB00207 [0,1,0,1,0,0|1,0,1]=4 154 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|1,1,0]=4 155 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,1,0,0|2,0,0]=4 156 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,1,0,0|2,0,0]=4 157 B7R1.3 O=C1CCCNC1 CDS006090 [0,1,0,1,0,0|2,0,0]=4 158 B7R1.3 O=C1COCCN1 T160245 [0,1,0,1,0,0|1,0,0]=3 159 B7R1.3 O=C1COCCO1 PH009771 [0,1,0,1,0,0|1,0,0]=3 160 B7R1.3 O=C1CSCCN1 PH010392 [0,1,0,1,0,0|1,1,0]=4 161 B7R1.4 CC1=CCCC1O T295310 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|2,0,0]=4 163 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [0,1,0,1,0,0|1,0,1]=4 166 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [0,1,0,1,0,0|1,0,1]=4 167 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|1,0,0]=3 168 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,1,0,1,0,0|2,0,0]=4 169 B7R1.6 COC=C1COC1 SYX00441 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,1,0,1,0,0|2,0,0]=4 173 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,1,0,1,0,0|2,0,0]=4