0 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,0,0,0,0,0|1,0,3]=4 1 B6R0.1 C/C=C\C(C)CC R289485 [0,0,0,0,0,0|1,0,3]=4 2 B6R0.1 CC/C=C(\C)/CC R289574 [0,0,0,0,0,0|1,0,1]=2 3 B6R0.1 CC/C=C(\C)/CC R289582 [0,0,0,0,0,0|1,0,1]=2 4 B6R0.1 CC/C=C(\C)/CO S888702 [0,0,0,0,0,0|0,0,2]=2 5 B6R0.1 CCCC(C)NC PH018184 [0,0,0,0,0,0|2,0,2]=4 6 B6R0.1 CCNC(=O)CBr CBR01984 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.1 CCNC(=O)CCl TMT00299 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.1 CCNC(C)CC CBR00870 [0,0,0,0,0,0|2,0,2]=4 9 B6R0.1 CCOC(=O)NC PH010865 [0,0,0,0,0,0|4,0,0]=4 10 B6R0.1 CCOC(=O)N[O-] S859273 [0,0,0,0,0,0|3,0,1]=4 11 B6R0.1 CCOC(=S)S[TlH2] S828327 [0,0,0,0,0,0|4,0,0]=4 12 B6R0.1 CCSC(=N)NN R163066 [0,0,0,0,0,0|4,0,0]=4 13 B6R0.1 CCSC(=O)CC CDS001498 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.1 [Li]OC(=O)CCC S813958 [0,0,0,0,0,0|3,0,1]=4 15 B5R0.1 C=C(C)CSC S866024 [1,0,0,0,0,0|1,0,1]=3 16 B5R0.1 C=COC(=O)C S458201 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.1 CC(=O)/C=C\N S312274 [1,0,0,0,0,0|1,0,1]=3 18 B5R0.1 CC(=O)CCN OTV000740 [1,0,0,0,0,0|1,0,1]=3 19 B5R0.1 CCNC(=N)N PH018983 [1,0,0,0,0,0|3,0,0]=4 20 B5R0.1 CCOC(=S)N PH003667 [1,0,0,0,0,0|2,1,0]=4 21 B5R0.1 CCOC(=S)[S-] R464988 [1,0,0,0,0,0|2,1,0]=4 22 B5R0.1 CCOC(=S)[S-] R533475 [1,0,0,0,0,0|2,1,0]=4 23 B5R0.1 CNCC(=O)C CBR02406 [1,0,0,0,0,0|1,0,1]=3 24 B5R0.1 COCC(=O)N S371874 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 CONC(=O)N S802999 [1,0,0,0,0,0|3,0,0]=4 26 B5R0.1 NCCC(=O)N CDS000027 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.1 O=C(O)/C=C/Cl R426903 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.1 O=C(O)/C=C\I PH010791 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.1 O=C([O-])/C=C\Cl T234753 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.2 C=CCNCC PH014544 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.2 C=CCSCC S620327 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.2 CCC/C=N/O S429139 [1,0,0,0,0,0|1,0,2]=4 33 B5R0.2 OC/C=C/CO PH000110 [1,0,0,0,0,0|1,0,2]=4 34 B5R0.3 Br/C=C(\Br)/CBr S53202 [1,0,0,0,0,0|3,0,0]=4 35 B5R0.3 C(=O)C(S)CO S612626 [1,0,0,0,0,0|2,0,1]=4 36 B5R0.3 C/C(=C\Br)/CO S881295 [1,0,0,0,0,0|2,0,0]=3 37 B5R0.3 C/C(=N\O)/CS R262161 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.3 CCC(=O)CO R277614 [1,0,0,0,0,0|1,0,2]=4 39 B5R0.3 CCC(C)NN PH019109 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [1,0,0,0,0,0|3,0,0]=4 41 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,1,0,0,0,0|1,0,2]=4 42 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,1,0,0,0,0|1,0,1]=3 43 B7R0.3 C(=O)C(=C)CCCC R425885 [0,1,0,0,0,0|0,0,2]=3 44 B7R0.5 CC(=O)N(C)CCN PH019599 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,1,0,0,0,0|2,0,1]=4 46 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,1,0,0,0,0|1,0,1]=3 47 B7R0.5 CCCC(=C(C)C)C R289469 [0,1,0,0,0,0|1,0,1]=3 48 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,1,0,0,0,0|1,0,1]=3 49 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,1,0,0,0,0|1,0,1]=3 50 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,1,0,0,0,0|1,0,1]=3 51 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,1,0,0,0,0|1,0,2]=4 52 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,1,0,0,0,0|1,0,0]=2 53 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,1,0,0,0,0|1,0,2]=4 54 B7R0.7 CCC/C(=C/C#N)/C PH010112 [0,1,0,0,0,0|1,0,1]=3 55 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,1,0,0,0,0|2,0,0]=3 56 B7R0.11 C=CC(C)(O)CCC S504823 [0,1,0,0,0,0|1,0,2]=4 57 B7R0.11 CCCC(Cl)(Cl)C=O PH014411 [0,1,0,0,0,0|1,0,2]=4 58 B7R1.1 CC=C1CCCC1 S431559 [0,0,0,1,0,0|1,0,1]=3 59 B7R1.1 COC1=NCCC1 PH000359 [0,0,0,1,0,0|3,0,0]=4 60 B7R1.1 O=CC1=CC=NN1 CDS003145 [0,0,0,1,0,0|2,0,1]=4 61 B7R1.1 O=CC1=CNN=N1 CDS009687 [0,0,0,1,0,0|3,0,0]=4 62 B7R1.1 O=CC1=NNC=C1 CDS009918 [0,0,0,1,0,0|2,0,1]=4 63 B7R1.1 O=CC1=NOC=C1 CDS009683 [0,0,0,1,0,0|2,0,1]=4 64 B7R1.1 O=CC1CCCO1 CDS005466 [0,0,0,1,0,0|1,0,1]=3 65 B7R1.2 CN1C=C(C=N1)N CDS019978 [0,0,0,1,0,0|3,0,0]=4 66 B7R1.3 CC1=CC=NC=C1 T256412 [0,0,0,1,0,0|2,0,1]=4 67 B7R1.3 CC1=CC=NC=C1 T330418 [0,0,0,1,0,0|2,0,1]=4 68 B7R1.3 CC1=CCCNC1 PHB00292 [0,0,0,1,0,0|1,0,1]=3 69 B7R1.3 CC1=CCNCC1 CBR01822 [0,0,0,1,0,0|2,0,1]=4 70 B7R1.3 CC1=NCCCN1 PH016717 [0,0,0,1,0,0|3,0,0]=4 71 B7R1.3 CC1=NCCCS1 PH000571 [0,0,0,1,0,0|3,0,0]=4 72 B7R1.3 IC1=CCCCC1 PH008510 [0,0,0,1,0,0|2,0,1]=4 73 B7R1.4 CC1=C(CCC1)Br T256854 [0,0,0,1,0,0|1,0,1]=3 74 B7R1.4 CC1=CCCC1O T295310 [0,0,0,1,0,0|0,0,2]=3 75 B7R1.4 CN1CCNC1=O CDS006142 [0,0,0,1,0,0|2,0,1]=4 76 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,0,0,1,0,0|1,0,2]=4 77 B7R1.6 COC=C1COC1 SYX00441 [0,0,0,1,0,0|1,0,2]=4 78 B7R1.25 CC1(COC1)C=O CDS006155 [0,0,0,1,0,0|1,0,2]=4 79 B4R0.1 C(=O)C(=O)[O-] S573140 [2,0,0,0,0,0|2,0,0]=4 80 B4R0.1 C=C(C)CN CDS003053 [2,0,0,0,0,0|1,0,0]=3 81 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|1,0,0]=3 82 B4R0.1 CCC(=N)N CBR01339 [2,0,0,0,0,0|2,0,0]=4 83 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|1,0,0]=3 84 B4R0.1 CCC(=S)N CDS000328 [2,0,0,0,0,0|1,1,0]=4 85 B4R0.1 CNC(=O)Cl CDS009330 [2,0,0,0,0,0|2,0,0]=4 86 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|1,0,0]=3 87 B4R0.1 O=C(O)CS CDS000504 [2,0,0,0,0,0|2,0,0]=4 88 B4R0.1 O=C([O-])CO CDS000626 [2,0,0,0,0,0|2,0,0]=4 89 B4R0.2 C=CCCN CDS021978 [2,0,0,0,0,0|1,0,1]=4 90 B4R0.2 CC[PbH2]CC S818542 [2,0,0,0,0,0|1,0,1]=4 91 B4R0.2 OC/C=C/Br S880973 [2,0,0,0,0,0|2,0,0]=4 92 B6R0.2 C=C(C)CC(C)C R289256 [1,1,0,0,0,0|0,0,1]=3 93 B6R0.2 CC(=CC(C)C)C R289302 [1,1,0,0,0,0|0,0,1]=3 94 B6R0.2 CC(=CN(C)C)C S365297 [1,1,0,0,0,0|1,0,1]=4 95 B6R0.2 CC(=N)CC(=O)C S366234 [1,1,0,0,0,0|0,0,2]=4 96 B6R0.2 CC(=O)NC(C)C S378992 [1,1,0,0,0,0|1,0,0]=3 97 B6R0.2 CC(=O)SC(=O)C R425621 [1,1,0,0,0,0|1,0,1]=4 98 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,1,0,0,0,0|1,0,1]=4 99 B6R0.2 CC(Cl)CC(=O)O S419621 [1,1,0,0,0,0|1,0,1]=4 100 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,1,0,0,0,0|1,0,1]=4 101 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [1,1,0,0,0,0|1,0,1]=4 102 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [1,1,0,0,0,0|1,0,1]=4 103 B6R0.3 CCC(C)C(=O)N S799637 [1,1,0,0,0,0|1,0,1]=4 104 B6R0.3 CCC(N)C(=O)N S784044 [1,1,0,0,0,0|1,0,1]=4 105 B6R0.3 CCC(O)C(=O)O CDS000492 [1,1,0,0,0,0|1,0,1]=4 106 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,1,0,0,0,0|1,0,1]=4 107 B6R0.4 C=C(Br)CCCO T297658 [1,1,0,0,0,0|1,0,1]=4 108 B6R0.4 C=CCNC(=O)C EME00415 [1,1,0,0,0,0|1,0,1]=4 109 B6R0.4 CC(=O)NCCCl CDS001220 [1,1,0,0,0,0|1,0,0]=3 110 B6R0.4 CC(=O)OCCS S363049 [1,1,0,0,0,0|1,0,0]=3 111 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,1,0,0,0,0|1,0,0]=3 112 B6R0.4 CCC#CC(=O)C CDS000006 [1,1,0,0,0,0|0,0,1]=3 113 B6R0.4 CCCC=C(C)C S419117 [1,1,0,0,0,0|0,0,1]=3 114 B6R0.4 CCCSC(=O)C CDS000298 [1,1,0,0,0,0|0,0,1]=3 115 B6R0.4 CCNCC(=O)N S877379 [1,1,0,0,0,0|1,0,1]=4 116 B6R0.4 CCNCC(=O)N S986194 [1,1,0,0,0,0|1,0,1]=4 117 B6R0.4 CCSCC(=O)C S614262 [1,1,0,0,0,0|0,0,1]=3 118 B6R0.4 CNCCC(=O)O CDS013939 [1,1,0,0,0,0|1,0,1]=4 119 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,1,0,0,0,0|2,0,0]=4 120 B6R0.4 CSCCC(=O)Cl CDS000414 [1,1,0,0,0,0|1,0,1]=4 121 B6R0.4 NC(=O)CCCCl OTV000845 [1,1,0,0,0,0|1,0,1]=4 122 B6R0.4 NC(=O)NCCCl CDS000493 [1,1,0,0,0,0|2,0,0]=4 123 B6R0.4 O=C(O)CCCS CDS004545 [1,1,0,0,0,0|1,0,1]=4 124 B6R0.6 CCCCNC=O S550981 [1,1,0,0,0,0|0,0,2]=4 125 B6R0.6 COCCCC=O CDS022820 [1,1,0,0,0,0|0,0,2]=4 126 B6R0.6 COCCNC=O PH007296 [1,1,0,0,0,0|1,0,1]=4 127 B6R0.8 C(=O)C(C)(C)CO R425931 [1,1,0,0,0,0|1,0,1]=4 128 B6R0.8 C=CC(C)(C)CC R289280 [1,1,0,0,0,0|1,0,1]=4 129 B6R0.8 CC(Cl)(C=O)CCl PH007234 [1,1,0,0,0,0|1,0,1]=4 130 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,2,0,0,0,0|1,0,1]=4 131 B8R0.5 CC/C=C(\C)/C=C(C)C T181536 [0,2,0,0,0,0|1,0,0]=3 132 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,2,0,0,0,0|1,0,1]=4 133 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [0,2,0,0,0,0|1,0,0]=3 134 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,2,0,0,0,0|2,0,0]=4 135 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,2,0,0,0,0|2,0,0]=4 136 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,2,0,0,0,0|0,0,0]=2 137 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,2,0,0,0,0|1,0,1]=4 138 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,2,0,0,0,0|1,0,1]=4 139 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,2,0,0,0,0|1,0,1]=4 140 B8R0.3 C(=C(\C)/C(=O)OC)\CCl T297852 [0,2,0,0,0,0|1,0,0]=3 141 B8R0.3 CCOC(=O)/C(=N/O)/C S942979 [0,2,0,0,0,0|1,0,1]=4 142 B8R0.6 C(=C(\C)/CO)\CCC#N T255602 [0,2,0,0,0,0|0,0,2]=4 143 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,2,0,0,0,0|0,0,0]=2 144 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,2,0,0,0,0|0,0,2]=4 145 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,2,0,0,0,0|0,0,2]=4 146 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [0,2,0,0,0,0|0,0,2]=4 147 B8R0.22 CCCC(C=O)CCC PH014413 [0,2,0,0,0,0|0,0,2]=4 148 B8R0.20 C(=C(\CBr)/C(=O)OC)\C T262250 [0,2,0,0,0,0|2,0,0]=4 149 B6R1.2 CC1=COC=C1 CDS019631 [1,0,0,1,0,0|1,0,1]=4 150 B6R1.2 O=C1NCCS1 CDS011623 [1,0,0,1,0,0|2,0,0]=4 151 B6R1.5 O=C1CC(C1)Br SYX00267 [1,0,0,1,0,0|1,0,1]=4 152 B6R1.11 NC(=O)C1CC1 S455989 [1,0,0,1,0,0|1,0,1]=4 153 B6R1.4 CC1CCC1=O CDS021461 [1,0,0,1,0,0|0,0,2]=4 154 B8R1.1 CC1=CC(=CS1)CO TMT00554 [0,1,0,1,0,0|0,1,1]=4 155 B8R1.1 CC1=CN=C(O1)CN CDS008557 [0,1,0,1,0,0|2,0,0]=4 156 B8R1.1 CC1=CN=C(S1)C=O CDS011813 [0,1,0,1,0,0|1,0,1]=4 157 B8R1.1 CC1=CN=C(S1)CN CDS011809 [0,1,0,1,0,0|2,0,0]=4 158 B8R1.1 CC1=NOC(=C1)C=O CDS014208 [0,1,0,1,0,0|1,0,1]=4 159 B8R1.1 CCN1C=C(C=N1)Br CDS003673 [0,1,0,1,0,0|2,0,0]=4 160 B8R1.1 CN1C=C(C=N1)CCl CBR01696 [0,1,0,1,0,0|2,0,0]=4 161 B8R1.4 CC1=CC(=O)NC=C1 T162655 [0,1,0,1,0,0|1,0,1]=4 162 B8R1.4 CC1=CC=CC(=O)N1 S766364 [0,1,0,1,0,0|0,0,2]=4 163 B8R1.4 CC1=CC=NC(=O)C1 S681601 [0,1,0,1,0,0|1,0,1]=4 164 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,1,0,1,0,0|0,0,0]=2 165 B8R1.4 CC1=C[N+](=CC=C1)C S619396 [0,1,0,1,0,0|2,0,0]=4 166 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,1,0,1,0,0|1,0,1]=4 167 B8R1.4 NC1=NC(=O)CCS1 PH012053 [0,1,0,1,0,0|2,0,0]=4 168 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [0,1,0,1,0,0|1,0,0]=3 169 B8R1.18 CC1=CC(=O)NC1=O PH010527 [0,1,0,1,0,0|1,0,1]=4 170 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,1,0,0|0,0,2]=4 171 B8R1.18 CC1SC(=NC1=O)N PH008402 [0,1,0,1,0,0|2,0,0]=4 172 B8R1.51 CC1(C=CC(=C1)Br)C T258652 [0,1,0,1,0,0|2,0,0]=4 173 B8R1.2 NCC1=CCCCC1 CBR00863 [0,1,0,1,0,0|1,0,1]=4 174 B8R1.2 O=CC1=COCCO1 CDS007966 [0,1,0,1,0,0|1,0,0]=3 175 B8R1.2 O=CC1CCCCO1 CDS019507 [0,1,0,1,0,0|0,0,2]=4 176 B8R1.2 O=CC1CCNCC1 CDS013816 [0,1,0,1,0,0|0,0,2]=4 177 B8R1.2 O=CC1CCOCC1 CDS020197 [0,1,0,1,0,0|0,0,2]=4 178 B8R1.2 O=CC1CCSCC1 CDS020250 [0,1,0,1,0,0|0,0,2]=4 179 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,1,0,1,0,0|1,0,1]=4 180 B8R1.5 CC1SCCNC1=O R305707 [0,1,0,1,0,0|1,0,1]=4 181 B8R1.5 N1CCNC(=O)C1=O S15025 [0,1,0,1,0,0|2,0,0]=4 182 B8R1.22 O=C1C=CCCC=C1 T167258 [0,1,0,1,0,0|2,0,0]=4 183 B8R1.50 CC1C(=O)COC1=O S839418 [0,1,0,1,0,0|1,0,1]=4 184 B8R1.7 NC(=O)C1CCCC1 EME00440 [0,1,0,1,0,0|0,0,2]=4 185 B8R1.7 NC(=O)C1CCCN1 CDS008010 [0,1,0,1,0,0|1,0,1]=4 186 B8R1.7 OB(O)C1=CCCC1 CDS007916 [0,1,0,1,0,0|1,0,1]=4 187 B8R1.8 C(=C1CCCC1)C#N T175536 [0,1,0,1,0,0|1,0,1]=4 188 B8R1.11 CC1=C(C=CO1)CN CDS019848 [0,1,0,1,0,0|2,0,0]=4 189 B8R1.11 CC1=C(NC=N1)CN CBR01683 [0,1,0,1,0,0|2,0,0]=4 190 B8R1.11 CC1=C(OC=C1)C=O CDS023087 [0,1,0,1,0,0|1,0,1]=4 191 B8R1.11 CC1=C(SC=C1)CN CDS015230 [0,1,0,1,0,0|1,1,0]=4 192 B8R1.11 CC1CCC=C1C#N T238554 [0,1,0,1,0,0|1,0,1]=4 193 B8R1.11 O=C1CCCN1CO S362557 [0,1,0,1,0,0|1,0,1]=4