0 B7R1.2 CC1=NN=C(O1)N PH010741 [0,0,0,0,0,0|3,0,1]=4 1 B7R1.2 CC1CCC(N1)C S652032 [0,0,0,0,0,0|2,0,1]=3 2 B7R1.2 CC1CNC(=S)S1 S920002 [0,0,0,0,0,0|1,2,0]=3 3 B7R1.2 CC1COC(=O)C1 PH007953 [0,0,0,0,0,0|2,0,0]=2 4 B7R1.2 CC1COC(=O)N1 CBR01603 [0,0,0,0,0,0|2,0,0]=2 5 B7R1.2 CC1COS(=O)O1 S409928 [0,0,0,0,0,0|2,0,0]=2 6 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,0,0,0|1,0,0]=1 7 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,0,0,0,0,0|2,0,1]=3 8 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,0,0,0,0,0|2,0,0]=2 9 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,0,0,0|2,0,1]=3 10 B7R1.2 O=C1C=C(CO1)Br SYX00384 [0,0,0,0,0,0|3,0,1]=4 11 B7R1.2 O=C1C=CC(=O)O1 S453374 [0,0,0,0,0,0|1,0,3]=4 12 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,0,0,0|3,0,0]=3 13 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,0,0,0|3,0,0]=3 14 B7R1.2 OC1CCC(O1)O S806188 [0,0,0,0,0,0|1,0,2]=3 15 B6R1.2 CC1CCNC1 CDS003772 [1,0,0,0,0,0|2,0,0]=3 16 B6R1.2 CC1NCCS1 CDS001533 [1,0,0,0,0,0|1,1,1]=4 17 B6R1.2 CC1SCCS1 CDS001515 [1,0,0,0,0,0|1,1,1]=4 18 B6R1.2 C[C@@H]1CCNC1 CDS006861 [1,0,0,0,0,0|2,0,0]=3 19 B6R1.2 C[C@H]1CCNC1 CDS009158 [1,0,0,0,0,0|2,0,0]=3 20 B6R1.2 O=C1CC=CC1 CDS003851 [1,0,0,0,0,0|1,0,2]=4 21 B6R1.2 O=C1NCCS1 CDS011623 [1,0,0,0,0,0|1,1,0]=3 22 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,0,0,0|0,0,2]=3 23 B6R1.2 O[C@H]1CCNC1 CDS003495 [1,0,0,0,0,0|3,0,0]=4 24 B6R1.2 P1(=O)OCCO1 S428957 [1,0,0,0,0,0|2,0,0]=3 25 B8R1.1 CCC1CCC(C1)C R289752 [0,1,0,0,0,0|2,0,1]=4 26 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,1,0,0,0,0|2,0,0]=3 27 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,1,0,0,0,0|2,0,0]=3 28 B8R1.1 CN1CCC(C1)CBr CBR01706 [0,1,0,0,0,0|3,0,0]=4 29 B8R1.1 CN1CCC(C1)CCl CBR01971 [0,1,0,0,0,0|3,0,0]=4 30 B8R1.1 CNC1CCN(C1)C CDS000172 [0,1,0,0,0,0|3,0,0]=4 31 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,1,0,0,0,0|1,0,0]=2 32 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,1,0,0,0,0|2,0,0]=3 33 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,1,0,0,0,0|0,0,0]=1 34 B8R1.1 O=C1OCC(O1)CCl S416657 [0,1,0,0,0,0|1,0,0]=2 35 B8R1.18 CC1=C(OC(=O)O1)C TMT00459 [0,1,0,0,0,0|1,0,2]=4 36 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [0,1,0,0,0,0|1,0,2]=4 37 B8R1.18 CC1=NC(OC1C)C CDS001470 [0,1,0,0,0,0|3,0,0]=4 38 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,0,0,0|0,0,0]=1 39 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,1,0,0,0,0|0,0,0]=1 40 B8R1.50 CC1CCC(C1O)O S352810 [0,1,0,0,0,0|1,0,2]=4 41 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [0,1,0,0,0,0|1,0,2]=4 42 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,1,0,0,0,0|0,0,0]=1 43 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,1,0,0,0,0|1,0,0]=2 44 B8R1.51 CC1(CNC(=S)N1)C T149195 [0,1,0,0,0,0|2,1,0]=4 45 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,1,0,0,0,0|2,0,0]=3 46 B8R1.51 CC1=CS(=O)(=O)CC1 S948608 [0,1,0,0,0,0|2,0,1]=4 47 B8R1.51 CC1CCC(N1)(C)C CBR01640 [0,1,0,0,0,0|2,0,1]=4 48 B8R1.51 CC1COC(O1)(C)C T332623 [0,1,0,0,0,0|2,0,1]=4 49 B8R1.51 NC1CCS(=O)(=O)C1 PH009969 [0,1,0,0,0,0|3,0,0]=4 50 B8R1.51 NC1CCS(=O)(=O)C1 S172014 [0,1,0,0,0,0|3,0,0]=4 51 B6R0.1 C(=O)CC(C)OC T278319 [0,0,1,0,0,0|2,0,0]=3 52 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,0,1,0,0,0|2,0,0]=3 53 B6R0.1 C/C=C\C(C)CC R289485 [0,0,1,0,0,0|2,0,0]=3 54 B6R0.1 CC/C=C(\C)/CC R289574 [0,0,1,0,0,0|2,0,0]=3 55 B6R0.1 CC/C=C(\C)/CC R289582 [0,0,1,0,0,0|2,0,0]=3 56 B6R0.1 CC/C=C(\C)/CO S888702 [0,0,1,0,0,0|3,0,0]=4 57 B6R0.1 CCC(=O)COC CDS024044 [0,0,1,0,0,0|2,0,0]=3 58 B6R0.1 CCC(=O)OCS PH000959 [0,0,1,0,0,0|1,0,0]=2 59 B6R0.1 CCC(C)CCN CBR00385 [0,0,1,0,0,0|2,0,1]=4 60 B6R0.1 CCC(C)NC=O S620394 [0,0,1,0,0,0|1,0,0]=2 61 B6R0.1 CCCC(N)CC CBR01120 [0,0,1,0,0,0|2,0,1]=4 62 B6R0.1 CCNC(=O)CBr CBR01984 [0,0,1,0,0,0|2,0,0]=3 63 B6R0.1 CCNC(=O)CCl TMT00299 [0,0,1,0,0,0|2,0,0]=3 64 B6R0.1 CCNC(C)CC CBR00870 [0,0,1,0,0,0|2,0,1]=4 65 B6R0.1 CCOC(=O)NC PH010865 [0,0,1,0,0,0|1,0,0]=2 66 B6R0.1 CCOC(=O)N[O-] S859273 [0,0,1,0,0,0|2,0,0]=3 67 B6R0.1 CCOC(=S)S[TlH2] S828327 [0,0,1,0,0,0|2,1,0]=4 68 B6R0.1 CCSC(=O)CC CDS001498 [0,0,1,0,0,0|0,1,0]=2 69 B6R0.1 CNCC(=O)NC CBR00235 [0,0,1,0,0,0|3,0,0]=4 70 B6R0.1 CNCC(=O)OC PH006931 [0,0,1,0,0,0|3,0,0]=4 71 B6R0.1 [Li]OC(=O)CCC S813958 [0,0,1,0,0,0|3,0,0]=4 72 B6R0.2 C=C(C)CC(C)C R289256 [0,0,1,0,0,0|2,0,0]=3 73 B6R0.2 CC(=CC(C)C)C R289302 [0,0,1,0,0,0|2,0,0]=3 74 B6R0.2 CC(=CN(C)C)C S365297 [0,0,1,0,0,0|3,0,0]=4 75 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,1,0,0,0|2,0,1]=4 76 B6R0.2 CC(=O)NC(C)C S378992 [0,0,1,0,0,0|1,0,0]=2 77 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,1,0,0,0|1,1,1]=4 78 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,1,0,0,0|2,0,0]=3 79 B6R0.2 CC(C)OC(=S)N PH008713 [0,0,1,0,0,0|1,1,0]=3 80 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,1,0,0,0|3,0,0]=4 81 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,1,0,0,0|3,0,0]=4 82 B6R0.4 C=C(Br)CCCO T297658 [0,0,1,0,0,0|3,0,0]=4 83 B6R0.4 C=CCCC(C)C R289442 [0,0,1,0,0,0|2,0,0]=3 84 B6R0.4 C=CCNC(C)C CBR02371 [0,0,1,0,0,0|3,0,0]=4 85 B6R0.4 CC(=O)NCCCl CDS001220 [0,0,1,0,0,0|3,0,0]=4 86 B6R0.4 CC(=O)OCCS S363049 [0,0,1,0,0,0|3,0,0]=4 87 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,0,1,0,0,0|1,0,2]=4 88 B6R0.4 CCC#CC(=O)C CDS000006 [0,0,1,0,0,0|1,0,2]=4 89 B6R0.4 CCCC=C(C)C S419117 [0,0,1,0,0,0|2,0,1]=4 90 B6R0.4 CCCCC(=N)N PH017352 [0,0,1,0,0,0|2,0,0]=3 91 B6R0.4 CCCCC(=S)N PH000512 [0,0,1,0,0,0|1,1,0]=3 92 B6R0.4 CCCNC(=N)N L254797 [0,0,1,0,0,0|3,0,0]=4 93 B6R0.4 CCCSC(=O)C CDS000298 [0,0,1,0,0,0|2,0,0]=3 94 B6R0.4 CCNCC(=O)N S877379 [0,0,1,0,0,0|2,0,0]=3 95 B6R0.4 CCNCC(=O)N S986194 [0,0,1,0,0,0|2,0,0]=3 96 B6R0.4 CCSCC(=O)C S614262 [0,0,1,0,0,0|2,0,0]=3 97 B6R0.4 CNCCC(=O)O CDS013939 [0,0,1,0,0,0|1,0,0]=2 98 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,0,1,0,0,0|2,0,1]=4 99 B6R0.4 COCCC(=N)N CBR01198 [0,0,1,0,0,0|3,0,0]=4 100 B6R0.4 CSCCC(=O)Cl CDS000414 [0,0,1,0,0,0|2,0,0]=3 101 B6R0.4 CSCCC(C)C S351520 [0,0,1,0,0,0|3,0,0]=4 102 B6R0.4 N#CCCC(=O)O CDS009069 [0,0,1,0,0,0|1,0,1]=3 103 B6R0.4 NC(=O)CCCCl OTV000845 [0,0,1,0,0,0|2,0,0]=3 104 B6R0.4 NC(=O)NCCCl CDS000493 [0,0,1,0,0,0|3,0,0]=4 105 B6R0.4 O=C(O)CCCS CDS004545 [0,0,1,0,0,0|1,0,0]=2 106 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [0,0,1,0,0,0|3,0,0]=4 107 B8R2.34 [C@H]12CC[C@H](C1)NC2 CDS019247 [0,0,0,1,0,0|2,0,1]=4 108 B8R2.38 [C@@H]12CCC([C@@H]1C2)O T227315 [0,0,0,1,0,0|1,0,2]=4 109 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,0,1,0|0,0,0]=1 110 B6R1.4 O=C1CCC1=O S869309 [0,0,0,0,1,0|1,0,1]=3 111 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,0,1,0|2,0,0]=3 112 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,0,0,0,0,1|3,0,0]=4 113 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,0,0,1|1,0,1]=3 114 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,0,0,0,0,1|2,0,1]=4 115 B8R1.3 CC1CCC(CC1)N T138053 [0,0,0,0,0,1|2,0,1]=4 116 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,0,0,0,0,1|2,0,1]=4 117 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,0,0,0,0,1|2,0,0]=3 118 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,0,0,0,0,1|2,0,0]=3 119 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,0,0,1|2,0,0]=3 120 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,0,0,1|2,0,0]=3 121 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,0,0,0,0,1|1,0,1]=3 122 B8R1.4 CC1CC(CCN1)O CDS008819 [0,0,0,0,0,1|1,0,2]=4 123 B8R1.4 CC1CCCC(C1)N CDS007614 [0,0,0,0,0,1|2,0,1]=4 124 B8R1.4 CC1CCCC(C1)S CDS023316 [0,0,0,0,0,1|1,1,1]=4 125 B8R1.4 CC1CCOC(O1)C S346918 [0,0,0,0,0,1|1,0,1]=3 126 B8R1.4 CC1CCOS(=O)O1 S359173 [0,0,0,0,0,1|1,0,0]=2 127 B8R1.4 CC1COCC(N1)C CDS019404 [0,0,0,0,0,1|2,0,1]=4 128 B8R1.4 CC1CSCC(O1)C S347396 [0,0,0,0,0,1|1,0,1]=3 129 B8R1.4 C[C@H]1CN(CCN1)C CDS008983 [0,0,0,0,0,1|3,0,0]=4 130 B8R1.4 N1C(CCCC1C)C S379425 [0,0,0,0,0,1|2,0,1]=4 131 B8R1.4 N1C(CCCC1C)C S379727 [0,0,0,0,0,1|2,0,1]=4 132 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,0,0,0,0,1|2,0,1]=4 133 B8R1.4 NC1=NC(=O)CCS1 PH012053 [0,0,0,0,0,1|2,0,1]=4 134 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,0,0,0,0,1|2,0,0]=3 135 B8R1.4 O=C1CNCC(=O)N1 CDS019497 [0,0,0,0,0,1|2,0,1]=4 136 B8R1.4 O=C1CSCC(=O)N1 R305316 [0,0,0,0,0,1|2,0,1]=4 137 B8R1.4 OC1C=C(CCC1)Br T262986 [0,0,0,0,0,1|3,0,0]=4 138 B5R0.1 C(=O)CC(C)O CDS019977 [1,0,1,0,0,0|0,0,0]=2 139 B5R0.1 C(=O)NC(C)C S378380 [1,0,1,0,0,0|1,0,0]=3 140 B5R0.1 C=COC(=O)C S458201 [1,0,1,0,0,0|0,0,2]=4 141 B5R0.1 CC(=O)CCN OTV000740 [1,0,1,0,0,0|2,0,0]=4 142 B5R0.1 CC(C)CCCl S564524 [1,0,1,0,0,0|2,0,0]=4 143 B5R0.1 CC(O)CNN CBR01627 [1,0,1,0,0,0|2,0,0]=4 144 B5R0.1 CCOC(=S)N PH003667 [1,0,1,0,0,0|1,1,0]=4 145 B5R0.1 CCOC(=S)[S-] R464988 [1,0,1,0,0,0|1,1,0]=4 146 B5R0.1 CCOC(=S)[S-] R533475 [1,0,1,0,0,0|1,1,0]=4 147 B5R0.1 CNCC(=O)C CBR02406 [1,0,1,0,0,0|2,0,0]=4 148 B5R0.1 CNCC(C)C CDS000422 [1,0,1,0,0,0|2,0,0]=4 149 B5R0.1 COCC(=O)N S371874 [1,0,1,0,0,0|2,0,0]=4 150 B5R0.1 NCCC(=O)N CDS000027 [1,0,1,0,0,0|2,0,0]=4 151 B5R0.1 O=C(O)C[Hg]Cl S881910 [1,0,1,0,0,0|2,0,0]=4 152 B5R0.2 C(=O)CCC=C CDS000721 [1,0,1,0,0,0|0,0,2]=4 153 B5R0.2 C=CCNCC PH014544 [1,0,1,0,0,0|2,0,0]=4 154 B5R0.2 C=CCSCC S620327 [1,0,1,0,0,0|2,0,0]=4 155 B5R0.2 C=CSCCO PH007226 [1,0,1,0,0,0|2,0,0]=4 156 B5R0.2 CCC/C=N/O S429139 [1,0,1,0,0,0|1,0,1]=4 157 B5R0.2 CCCCSC S447420 [1,0,1,0,0,0|2,0,0]=4 158 B5R0.2 CCCC[Hg]Cl S829617 [1,0,1,0,0,0|2,0,0]=4 159 B5R0.2 CCCNCC CDS000615 [1,0,1,0,0,0|1,0,1]=4 160 B5R0.2 CCCOCC CDS000380 [1,0,1,0,0,0|0,0,1]=3 161 B5R0.2 CCNNCC S814563 [1,0,1,0,0,0|2,0,0]=4 162 B5R0.2 CCOCCN CDS000379 [1,0,1,0,0,0|1,0,1]=4 163 B5R0.2 CCSCCO PH011451 [1,0,1,0,0,0|1,0,1]=4 164 B5R0.3 C(=O)C(S)CO S612626 [1,0,1,0,0,0|2,0,0]=4 165 B5R0.3 CCC(=O)CO R277614 [1,0,1,0,0,0|1,0,0]=3 166 B5R0.3 CCC(C)NN PH019109 [1,0,1,0,0,0|2,0,0]=4 167 B5R0.3 CCC(N)CC TMT00064 [1,0,1,0,0,0|1,0,1]=4 168 B5R0.3 CCN(O)CC S623067 [1,0,1,0,0,0|1,0,1]=4 169 B5R0.3 CC[Tl](Br)CC S837075 [1,0,1,0,0,0|2,0,0]=4 170 B5R0.3 CC[Tl](I)CC S837083 [1,0,1,0,0,0|2,0,0]=4 171 B5R0.3 CNC(=O)CCl OTV000964 [1,0,1,0,0,0|2,0,0]=4 172 B5R1.1 C1=CCNC1 ANV00248 [2,0,0,0,0,0|2,0,0]=4 173 B5R1.1 C1=NNCC1 CDS000117 [2,0,0,0,0,0|2,0,0]=4 174 B7R0.2 C=CC(C)OC(=O)C S413755 [0,1,1,0,0,0|0,0,2]=4 175 B7R0.2 CC(C)OC(=O)CS S593931 [0,1,1,0,0,0|1,0,0]=3 176 B7R0.2 CC(C)OC(=O)NF PH009513 [0,1,1,0,0,0|2,0,0]=4 177 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,1,1,0,0,0|0,0,0]=2 178 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,1,1,0,0,0|1,0,0]=3 179 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,1,1,0,0,0|2,0,0]=4 180 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,1,1,0,0,0|1,0,0]=3 181 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,1,1,0,0,0|2,0,0]=4 182 B7R0.2 COC(=O)CC(C)Cl S559458 [0,1,1,0,0,0|2,0,0]=4 183 B7R0.2 COC(=O)NC(C)C PH006940 [0,1,1,0,0,0|2,0,0]=4 184 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,1,1,0,0,0|2,0,0]=4 185 B7R0.3 C=C(CC)CCCC CDS000215 [0,1,1,0,0,0|2,0,0]=4 186 B7R0.3 C=CCOC(=O)CBr PH008698 [0,1,1,0,0,0|1,0,1]=4 187 B7R0.3 C=CCSC(C)CC S366307 [0,1,1,0,0,0|1,1,0]=4 188 B7R0.3 CCC#CC(=O)OC T242845 [0,1,1,0,0,0|2,0,0]=4 189 B7R0.3 CCCNC(=O)CCl OTV000047 [0,1,1,0,0,0|2,0,0]=4 190 B7R0.3 CCCOC(=O)CBr PH011324 [0,1,1,0,0,0|1,0,0]=3 191 B7R0.3 CCCOC(=O)CCl S431443 [0,1,1,0,0,0|1,0,0]=3 192 B7R0.3 CCCOC(=O)CN PH019063 [0,1,1,0,0,0|1,0,0]=3 193 B7R0.3 CCOCC(=O)OC EME00071 [0,1,1,0,0,0|1,0,0]=3 194 B7R0.3 CCSCS(=O)CC S697834 [0,1,1,0,0,0|1,1,0]=4 195 B7R0.3 CNC(=O)OCCCl L163082 [0,1,1,0,0,0|1,0,0]=3 196 B7R0.3 CNC(=O)OCCO S392650 [0,1,1,0,0,0|1,0,0]=3 197 B7R0.3 CNCCC(=O)NC CBR01261 [0,1,1,0,0,0|2,0,0]=4 198 B7R0.3 NNC(=O)OCCO S749680 [0,1,1,0,0,0|2,0,0]=4 199 B7R0.5 C=C(CCC)C(C)C R289221 [0,1,1,0,0,0|2,0,0]=4 200 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,1,1,0,0,0|1,0,1]=4 201 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,1,1,0,0,0|2,0,0]=4 202 B7R0.5 CCOC(=O)C(Br)Br PH011431 [0,1,1,0,0,0|1,0,0]=3 203 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,1,1,0,0,0|0,0,0]=2 204 B7R0.5 CCOC(=O)N(C)C PH001938 [0,1,1,0,0,0|1,0,0]=3 205 B7R0.5 CCOC(=O)N(C)N PH007944 [0,1,1,0,0,0|1,0,0]=3 206 B7R0.5 COCC(=O)C(C)C CDS024045 [0,1,1,0,0,0|2,0,0]=4 207 B7R0.7 CCCS(=O)CCC S440973 [0,1,1,0,0,0|2,0,0]=4 208 B7R0.7 CCNC(=O)CC#N OTV000131 [0,1,1,0,0,0|1,0,1]=4 209 B7R0.7 CCOC(=O)CCI T255378 [0,1,1,0,0,0|0,0,0]=2 210 B7R0.7 CCOC(=O)CNC PH000310 [0,1,1,0,0,0|0,0,0]=2 211 B7R0.7 CCOC(=O)CNN CDS009912 [0,1,1,0,0,0|1,0,0]=3 212 B7R0.7 CCOC(=O)NNC PH007943 [0,1,1,0,0,0|1,0,0]=3 213 B7R0.7 CCOC(=O)NOC PH005154 [0,1,1,0,0,0|1,0,0]=3 214 B7R0.7 CCOC(C)CCO S322008 [0,1,1,0,0,0|1,0,1]=4 215 B7R0.7 CCOC(C)CNC CBR01487 [0,1,1,0,0,0|1,0,1]=4 216 B7R0.7 CCSC(=O)SCC S189634 [0,1,1,0,0,0|0,1,0]=3 217 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,1,1,0,0,0|1,0,0]=3 218 B7R0.11 C=CCC(C)(O)CC S411957 [0,1,1,0,0,0|2,0,0]=4 219 B7R0.12 CCC(CC)N=C=O CDS019809 [0,1,1,0,0,0|1,0,1]=4 220 B7R0.12 CCOC(CC)CN CBR01063 [0,1,1,0,0,0|1,0,1]=4 221 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,1,1,0,0,0|1,0,0]=3 222 B7R0.9 CC(C)NS(=O)(=O)C PH007925 [0,1,1,0,0,0|2,0,0]=4 223 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,1,1,0,0,0|2,0,0]=4 224 B7R0.4 C=C(Br)CCCCBr S881252 [0,1,1,0,0,0|2,0,0]=4 225 B7R0.4 C=C=CCCC(=O)O CVT00110 [0,1,1,0,0,0|0,0,2]=4 226 B7R0.4 C=CCOCC(=O)O CDS023318 [0,1,1,0,0,0|0,0,2]=4 227 B7R0.4 CC(=O)NCCCO OTV000276 [0,1,1,0,0,0|2,0,0]=4 228 B7R0.4 CC(=O)OCCCS S786683 [0,1,1,0,0,0|2,0,0]=4 229 B7R0.4 CC(O)CNCCN S438324 [0,1,1,0,0,0|1,0,1]=4 230 B7R0.4 CC(O)CNCCO S361372 [0,1,1,0,0,0|0,0,2]=4 231 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,1,1,0,0,0|1,0,1]=4 232 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,1,1,0,0,0|1,0,1]=4 233 B7R0.4 CCCCCC(=N)N CBR01197 [0,1,1,0,0,0|2,0,0]=4 234 B7R0.4 CCCCNC(=O)C CDS013581 [0,1,1,0,0,0|1,0,0]=3 235 B7R0.4 CCCCNC(=S)N S565970 [0,1,1,0,0,0|1,1,0]=4 236 B7R0.4 CCCCSC(=N)N S500534 [0,1,1,0,0,0|2,0,0]=4 237 B7R0.4 CCCCSC(=N)N S557153 [0,1,1,0,0,0|2,0,0]=4 238 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,1,1,0,0,0|1,0,1]=4 239 B7R0.4 CCO/C=C/C(=O)O CDS016341 [0,1,1,0,0,0|0,0,2]=4 240 B7R0.4 CCOCCC(=N)N PH016244 [0,1,1,0,0,0|2,0,0]=4 241 B7R0.4 CCOCCC(=O)O S448745 [0,1,1,0,0,0|0,0,0]=2 242 B7R0.4 CNCCCC(=O)O PH006886 [0,1,1,0,0,0|0,0,0]=2 243 B7R0.4 COCCCC(=O)O CDS021485 [0,1,1,0,0,0|0,0,0]=2 244 B7R0.4 COCCCC(C)O S671169 [0,1,1,0,0,0|0,0,2]=4 245 B7R0.4 CSCCCC(=O)O OTV000795 [0,1,1,0,0,0|0,0,0]=2 246 B7R0.4 CSCCOC(=O)C S375721 [0,1,1,0,0,0|2,0,0]=4 247 B7R0.4 N#CCCCC(=O)O CDS007802 [0,1,1,0,0,0|0,0,1]=3 248 B7R0.4 N#CCSCC(=O)O EME00129 [0,1,1,0,0,0|1,0,1]=4 249 B7R0.4 NC(=O)CCCCO S441481 [0,1,1,0,0,0|1,0,0]=3 250 B7R0.4 NC(=O)COCCO S449792 [0,1,1,0,0,0|2,0,0]=4 251 B7R0.4 NCCNCC(=O)O CDS000144 [0,1,1,0,0,0|1,0,0]=3 252 B7R0.4 NCCOCC(=O)O T160229 [0,1,1,0,0,0|1,0,0]=3 253 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,1,1,0,0,0|0,0,2]=4 254 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,1,1,0,0,0|2,0,0]=4 255 B7R0.6 CC(C)CCC(=N)N PH014985 [0,1,1,0,0,0|2,0,0]=4 256 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,1,1,0,0,0|1,0,0]=3 257 B7R0.6 CC(C)COC(=O)N S362840 [0,1,1,0,0,0|2,0,0]=4 258 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,1,1,0,0,0|1,0,0]=3 259 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,1,1,0,0,0|1,0,0]=3 260 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,1,1,0,0,0|1,0,0]=3 261 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,1,1,0,0,0|1,0,0]=3 262 B7R0.6 O=C(O)CCC(=O)O S427594 [0,1,1,0,0,0|1,0,1]=4 263 B7R0.8 CNCCC(C)(C)O CBR00149 [0,1,1,0,0,0|2,0,0]=4 264 B7R1.1 BrCC1CCCC1 CDS005521 [1,1,0,0,0,0|1,0,1]=4 265 B7R1.1 BrCC1CCCO1 CDS001200 [1,1,0,0,0,0|0,0,1]=3 266 B7R1.1 CC=C1CCCC1 S431559 [1,1,0,0,0,0|2,0,0]=4 267 B7R1.1 CCC1C=CCC1 S416223 [1,1,0,0,0,0|1,0,0]=3 268 B7R1.1 CNC1CCCC1 CDS004583 [1,1,0,0,0,0|1,0,1]=4 269 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [1,1,0,0,0,0|2,0,0]=4 270 B7R1.1 CN[C@H]1CCNC1 CDS000053 [1,1,0,0,0,0|2,0,0]=4 271 B7R1.1 COC1=NCCC1 PH000359 [1,1,0,0,0,0|1,0,1]=4 272 B7R1.1 COC1C=CCC1 S702501 [1,1,0,0,0,0|1,0,0]=3 273 B7R1.1 COC1CCNC1 CDS009205 [1,1,0,0,0,0|2,0,0]=4 274 B7R1.1 ClCC1CCOC1 CDS022549 [1,1,0,0,0,0|2,0,0]=4 275 B7R1.1 NCC1CCCC1 SYX00193 [1,1,0,0,0,0|1,0,1]=4 276 B7R1.1 NCC1CCNC1 CDS009628 [1,1,0,0,0,0|2,0,0]=4 277 B7R1.1 O=CC1CCCO1 CDS005466 [1,1,0,0,0,0|0,0,1]=3 278 B7R1.1 OCC1CCCN1 CDS000339 [1,1,0,0,0,0|1,0,1]=4 279 B7R1.4 CC1=C(CCC1)Br T256854 [1,1,0,0,0,0|2,0,0]=4 280 B7R1.4 CC1=CCCC1O T295310 [1,1,0,0,0,0|2,0,0]=4 281 B7R1.4 CC1CCCC1C R289701 [1,1,0,0,0,0|1,0,1]=4 282 B7R1.4 CC1CCCC1O CDS001174 [1,1,0,0,0,0|1,0,1]=4 283 B7R1.4 CC1OCOC1C T332674 [1,1,0,0,0,0|1,0,1]=4 284 B7R1.4 CN1CCNC1=O CDS006142 [1,1,0,0,0,0|2,0,0]=4 285 B7R1.4 NC1CCOC1=O CDS012715 [1,1,0,0,0,0|0,0,0]=2 286 B7R1.4 NC1CCSC1=O S784036 [1,1,0,0,0,0|0,1,0]=3 287 B7R1.4 NN1CCOC1=O S462624 [1,1,0,0,0,0|1,0,0]=3 288 B7R1.4 N[C@H]1CCNC1=O CDS010107 [1,1,0,0,0,0|1,0,0]=3 289 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [1,1,0,0,0,0|1,0,0]=3 290 B7R1.4 OC1C=CCC1O PH007055 [1,1,0,0,0,0|2,0,0]=4 291 B7R1.4 O[C@@H]1CCC=C1Br T262943 [1,1,0,0,0,0|2,0,0]=4 292 B7R1.14 CC1(CCCN1)C CDS009329 [1,1,0,0,0,0|1,0,1]=4 293 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,0,1,0|1,0,0]=3 294 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,0,1,0|1,0,0]=3 295 B7R1.17 CC1CCS1(=O)=O T172936 [0,1,0,0,1,0|1,0,0]=3 296 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [0,1,0,0,1,0|1,0,0]=3 297 B9R1.1 COC1CC=C(CC1)C T196010 [0,1,0,0,0,1|2,0,0]=4 298 B9R1.1 N#CC1CCC(=O)CC1 CDS023626 [0,1,0,0,0,1|1,0,1]=4 299 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,1,0,0,0,1|1,0,0]=3 300 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,1,0,0,0,1|1,0,0]=3 301 B9R1.69 CC1CNC(=O)NC1=O S412295 [0,1,0,0,0,1|2,0,0]=4 302 B9R1.69 CN1CCC(=O)NC1=S S859176 [0,1,0,0,0,1|2,0,0]=4 303 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,1,0,0,0,1|0,0,0]=2 304 B9R1.2 C(=O)C1=CC(CCC1)C S895652 [0,1,0,0,0,1|1,0,0]=3 305 B9R1.2 C=CC1CCCC(=O)O1 T220795 [0,1,0,0,0,1|0,0,1]=3 306 B9R1.2 CCC1COCC(=O)N1 CBR01631 [0,1,0,0,0,1|1,0,0]=3 307 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,1,0,0,0,1|1,0,1]=4 308 B9R1.3 CC1=CCCC(C1=O)C T297577 [0,1,0,0,0,1|2,0,0]=4 309 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,1,0,0,0,1|1,0,0]=3 310 B9R1.34 CC1CC(=O)CC(C1)C S419052 [0,1,0,0,0,1|1,0,0]=3 311 B9R1.34 N1C(=O)NC(=O)CC1C S533564 [0,1,0,0,0,1|1,0,1]=4 312 B9R1.22 CCC1CC(=O)NN1C PH013333 [0,2,0,0,0,0|2,0,0]=4 313 B9R1.23 CN1CC(CC1=O)CN CBR00012 [0,2,0,0,0,0|2,0,0]=4 314 B9R1.125 C=C[C@]1(CCC(O1)O)C T250724 [0,2,0,0,0,0|0,0,2]=4 315 B9R1.125 CC1(CCC(=O)N1)C#N PH001391 [0,2,0,0,0,0|1,0,0]=3 316 B9R1.125 CC1(COC(=O)N1)CO S756229 [0,2,0,0,0,0|2,0,0]=4 317 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,2,0,0,0,0|0,0,0]=2 318 B9R1.132 COC1CCC(=C1Br)C T272337 [0,2,0,0,0,0|2,0,0]=4 319 B9R1.133 CNC1CCS(=O)(=O)C1 R523976 [0,2,0,0,0,0|2,0,0]=4 320 B9R1.133 COC1CCS(=O)(=O)C1 PH003012 [0,2,0,0,0,0|2,0,0]=4 321 B9R1.133 O=S1(=O)CCC(C1)CO CBR01811 [0,2,0,0,0,0|2,0,0]=4 322 B9R1.133 O=S1(=O)CCC(N1)CO PH018393 [0,2,0,0,0,0|2,0,0]=4 323 B9R1.133 O=S1(=O)CC[C@@H](N1)CO PH018887 [0,2,0,0,0,0|2,0,0]=4 324 B9R1.133 O=S1(=O)CC[C@H](N1)CO PH018886 [0,2,0,0,0,0|2,0,0]=4 325 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,2,0,0,0,0|1,0,0]=3 326 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,2,0,0,0,0|1,0,0]=3 327 B9R1.36 CC1CS(=O)(=O)CC1N R679151 [0,2,0,0,0,0|2,0,0]=4 328 B9R1.37 CC1C(=O)CC(=O)C1=O PH004761 [0,2,0,0,0,0|1,0,1]=4 329 B9R1.37 O=C1OC(=O)C(C1Br)Br L132004 [0,2,0,0,0,0|1,0,1]=4 330 B9R1.38 CC1(C=C(C[C@H]1O)Br)C T256455 [0,2,0,0,0,0|2,0,0]=4 331 B9R1.38 CC1CC(=O)NC1(C)C CBR01605 [0,2,0,0,0,0|1,0,0]=3 332 B9R1.38 CC1CC(C(=O)O1)(C)C PH002288 [0,2,0,0,0,0|0,0,0]=2 333 B9R1.38 N1C(=O)C(CC1C)(C)C S950912 [0,2,0,0,0,0|1,0,0]=3 334 B7R1.3 IC1=CCCCC1 PH008510 [0,0,1,1,0,0|2,0,0]=4 335 B7R1.3 O=C1CCCNC1 CDS006090 [0,0,1,1,0,0|2,0,0]=4 336 B7R1.3 O=C1COCCN1 T160245 [0,0,1,1,0,0|2,0,0]=4 337 B7R1.3 O=C1COCCO1 PH009771 [0,0,1,1,0,0|1,0,0]=3 338 B7R1.3 O=C1CSCCN1 PH010392 [0,0,1,1,0,0|2,0,0]=4 339 B7R1.3 O=C1NCCCN1 S436712 [0,0,1,1,0,0|2,0,0]=4 340 B7R1.3 O=C1NCCCO1 CBR00063 [0,0,1,1,0,0|1,0,0]=3 341 B7R1.3 O=C1OCCCO1 S939668 [0,0,1,1,0,0|1,0,0]=3 342 B7R1.6 O=C=NC1CCC1 CDS019187 [0,0,1,1,0,0|1,0,1]=4 343 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,0,1,1,0,0|1,0,0]=3 344 B7R1.22 CNC(=O)C1CC1 S261831 [0,0,1,1,0,0|2,0,0]=4 345 B7R1.22 COC(=O)N1CC1 T175501 [0,0,1,1,0,0|2,0,0]=4 346 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,0,1,1,0,0|2,0,0]=4 347 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,1,1,0,0|2,0,0]=4 348 B7R1.20 CC(=O)CC1CC1 PH014420 [0,0,1,1,0,0|1,0,0]=3 349 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,0,1,1,0,0|2,0,0]=4 350 B7R1.7 O=COCC1CO1 PH008850 [0,0,1,1,0,0|1,0,0]=3 351 B7R1.18 CC(O)C1CCC1 CDS021460 [0,0,1,1,0,0|1,0,1]=4 352 B7R1.18 NC(=O)C1CCC1 S680745 [0,0,1,1,0,0|1,0,0]=3 353 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,0,1,1,0,0|2,0,0]=4 354 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,0,1,1,0,0|1,0,0]=3 355 B9R2.19 O=C1CCC2CC1O2 T173428 [0,0,0,1,0,1|0,0,0]=2 356 B9R2.25 O=C1OC(=O)C2C1O2 S34747 [0,0,0,1,0,1|1,0,1]=4 357 B9R2.39 C=C1CC2CCC1C2 R229288 [0,0,0,1,0,1|2,0,0]=4 358 B9R2.39 O=C1CC2C=CC1C2 T227005 [0,0,0,1,0,1|1,0,1]=4 359 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,1,0,1|1,0,1]=4 360 B9R2.68 C1C[C@@H]2CNC[C@H]1O2 CDS019254 [0,0,0,1,0,1|1,0,1]=4 361 B9R2.68 [C@@H]12CC[C@@H](O1)CNC2 CDS010649 [0,0,0,1,0,1|1,0,1]=4 362 B9R2.109 O=C1CCCC2C1C2 T179566 [0,0,0,1,0,1|1,0,0]=3 363 B9R2.20 [C@H]12CCC(=O)[C@H]1CC2 T177652 [0,1,0,1,0,0|1,0,0]=3 364 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,1,0,1,0|0,0,2]=4 365 B5R0.5 C=C(C)C(C)O T277479 [0,0,1,0,1,0|2,0,0]=4 366 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,1,0,1,0|1,0,0]=3 367 B5R0.5 CC(=S)N(C)C S622877 [0,0,1,0,1,0|1,1,0]=4 368 B5R0.5 CC(C)C(=N)N CDS015019 [0,0,1,0,1,0|2,0,0]=4 369 B5R0.5 CC(C)C(=S)N PH006913 [0,0,1,0,1,0|1,1,0]=4 370 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,1,0,1,0|2,0,0]=4 371 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,0,1,0|1,0,0]=3 372 B5R1.4 CC1CC1N CDS012259 [0,0,0,0,2,0|1,0,1]=4 373 B9R1.49 C=C1CCCC(CC1)C T170666 [0,0,0,0,0,2|2,0,0]=4 374 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,0,0,0,0,2|1,0,0]=3 375 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,0,0,0,0,2|2,0,0]=4