0 B7R0.1 C/C=C\CCCCO S310700 [0,0,0,0,0,0|0,0,4]=4 1 B7R0.1 CCCCSCCO S527408 [0,0,0,0,0,0|1,0,3]=4 2 B7R0.1 CCOC/C=C/C#N PH001325 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.1 COCC/C=C/CCl S359556 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.6 CCCSCCO S408859 [1,0,0,0,0,0|1,0,2]=4 5 B6R0.6 CCSCCCO PH017932 [1,0,0,0,0,0|1,0,2]=4 6 B8R0.1 CCOC(=O)NCCO S391980 [0,1,0,0,0,0|2,0,1]=4 7 B8R0.4 C(=C/CCCO)\CCI T166286 [0,1,0,0,0,0|0,0,2]=3 8 B8R0.4 C(=C\CCCO)\CCI T166227 [0,1,0,0,0,0|0,0,2]=3 9 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,1,0,0,0,0|2,0,1]=4 10 B8R0.7 C(=C/C=C/C(C)C)\CO T265454 [0,1,0,0,0,0|0,0,0]=1 11 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [0,1,0,0,0,0|0,0,3]=4 12 B8R1.2 CCC1=NOCCO1 PH016313 [0,0,0,1,0,0|2,0,1]=4 13 B8R1.2 NCC1=CC=CC=C1 S696684 [0,0,0,1,0,0|1,0,2]=4 14 B8R1.2 NCC1=CCCCC1 CBR00863 [0,0,0,1,0,0|1,0,2]=4 15 B8R1.2 NCC1=CN=CC=C1 S763780 [0,0,0,1,0,0|2,0,1]=4 16 B8R1.2 OCC1=CC=CN=N1 CDS015970 [0,0,0,1,0,0|2,0,0]=3 17 B8R1.5 CC1CC=CCC1C T152838 [0,0,0,1,0,0|1,0,2]=4 18 B8R1.5 C[N+]1=CC=CC=C1Cl S765678 [0,0,0,1,0,0|2,0,1]=4 19 B8R1.5 NC1=CC=CC=C1O S378569 [0,0,0,1,0,0|1,0,2]=4 20 B8R1.8 CCCC1=NCCO1 S396397 [0,0,0,1,0,0|1,0,2]=4 21 B8R1.8 CCCC1C=CCC1 R289795 [0,0,0,1,0,0|1,0,2]=4 22 B8R1.8 NCCC1=CC=CO1 CBR02448 [0,0,0,1,0,0|1,0,2]=4 23 B8R1.8 ON=CC1=CC=CS1 S551848 [0,0,0,1,0,0|2,0,1]=4 24 B8R1.11 CC1=C(C=CO1)CN CDS019848 [0,0,0,1,0,0|2,0,1]=4 25 B8R1.11 CC1=C(SC=C1)CN CDS015230 [0,0,0,1,0,0|2,0,1]=4 26 B8R1.11 CN1C=CN=C1CN CDS002678 [0,0,0,1,0,0|3,0,0]=4 27 B8R1.11 CN1C=CN=C1CO CDS014909 [0,0,0,1,0,0|2,0,0]=3 28 B8R1.11 CN1C=NN=C1CO CBR02167 [0,0,0,1,0,0|3,0,0]=4 29 B8R1.11 CN1N=CC=C1CBr CDS023901 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.22 CC1OCC=CCO1 PH000676 [0,0,0,1,0,0|1,0,1]=3 31 B8R1.49 C1=CCOCCCC1 T177512 [0,0,0,1,0,0|0,0,2]=3 32 B5R0.2 C=CCNCC PH014544 [2,0,0,0,0,0|1,0,1]=4 33 B5R0.2 C=CCSCC S620327 [2,0,0,0,0,0|1,0,1]=4 34 B5R0.2 C=CSCCO PH007226 [2,0,0,0,0,0|1,0,1]=4 35 B5R0.2 CCC/C=N/O S429139 [2,0,0,0,0,0|1,0,1]=4 36 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|1,0,1]=4 37 B5R0.2 OC/C=C/CO PH000110 [2,0,0,0,0,0|1,0,0]=3 38 B7R0.3 C(=C(/C)\CC)\CCO T295590 [1,1,0,0,0,0|0,0,1]=3 39 B7R0.4 C/C=C/C=C\C(C)O T211419 [1,1,0,0,0,0|0,0,0]=2 40 B7R0.4 CC/C=C/CC(C)C R289604 [1,1,0,0,0,0|0,0,2]=4 41 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,1,0,0,0,0|0,0,1]=3 42 B7R0.4 CCC/C=C/C(=O)N PH008310 [1,1,0,0,0,0|0,0,2]=4 43 B7R0.4 CCC/C=C/C(C)C R289590 [1,1,0,0,0,0|0,0,2]=4 44 B7R0.4 CCC/C=C/C(C)C S369713 [1,1,0,0,0,0|0,0,2]=4 45 B7R0.4 CCO/C=C/C(=O)O CDS016341 [1,1,0,0,0,0|1,0,0]=3 46 B7R0.7 C/C=C/C(O)CCC S417386 [1,1,0,0,0,0|0,0,2]=4 47 B9R0.5 C(=C(\C)/COCOC)\CO T271403 [0,2,0,0,0,0|1,0,1]=4 48 B9R0.5 CCCCC/C(=C/CO)/I S326747 [0,2,0,0,0,0|0,0,2]=4 49 B9R0.48 C(=C\C(=O)NCC)\C(=O)O S441392 [0,2,0,0,0,0|1,0,1]=4 50 B9R0.2 C/C=C/C=C/C=C/C(=O)O S439819 [0,2,0,0,0,0|0,0,2]=4 51 B9R0.2 CCCC/C=C/CC(=O)O CDS000466 [0,2,0,0,0,0|0,0,2]=4 52 B9R0.45 C(=C/CCCCO)\CCI T166057 [0,2,0,0,0,0|0,0,2]=4 53 B9R0.45 C(=C\CCCCO)\CCI T166065 [0,2,0,0,0,0|0,0,2]=4 54 B7R1.1 CC=C1CCCC1 S431559 [1,0,0,1,0,0|0,0,2]=4 55 B7R1.1 CCC1C=CCC1 S416223 [1,0,0,1,0,0|0,0,2]=4 56 B7R1.1 COC1C=CCC1 S702501 [1,0,0,1,0,0|1,0,1]=4 57 B7R1.1 CSC1=CC=CS1 R436550 [1,0,0,1,0,0|1,1,0]=4 58 B7R1.1 Cl[Hg]C1=CC=CO1 S813176 [1,0,0,1,0,0|2,0,0]=4 59 B7R1.1 OCC1=CC=CN1 CDS009556 [1,0,0,1,0,0|1,0,0]=3 60 B7R1.1 OCC1=CN=CS1 CDS004659 [1,0,0,1,0,0|2,0,0]=4 61 B7R1.1 OCC1=NOC=C1 PHB00207 [1,0,0,1,0,0|2,0,0]=4 62 B7R1.1 SCC1=CC=CS1 CDS000069 [1,0,0,1,0,0|1,1,0]=4 63 B7R1.3 CC1=CCNCC1 CBR01822 [1,0,0,1,0,0|1,0,1]=4 64 B7R1.4 CC1=CCCC1O T295310 [1,0,0,1,0,0|0,0,2]=4 65 B7R1.4 OC1C=CCC1O PH007055 [1,0,0,1,0,0|1,0,1]=4 66 B7R1.24 C1=CCCC=CC1 T178241 [1,0,0,1,0,0|0,0,2]=4 67 B9R1.2 CC1=CC(=CC=N1)CO L499730 [0,1,0,1,0,0|1,0,1]=4 68 B9R1.2 CC1=CC=CC(=C1)CS PH011231 [0,1,0,1,0,0|0,1,1]=4 69 B9R1.2 CC1=CC=CC(=N1)CCl CBR01903 [0,1,0,1,0,0|1,0,1]=4 70 B9R1.2 CC1=NC(=CC=C1)CCl CDS021719 [0,1,0,1,0,0|1,0,1]=4 71 B9R1.2 CC1=NC(=CC=N1)CO CBR01737 [0,1,0,1,0,0|1,0,1]=4 72 B9R1.2 CCC1=CC=CC(=C1)Br CDS013673 [0,1,0,1,0,0|1,0,1]=4 73 B9R1.2 CCC1=NC(=CC=C1)C S580031 [0,1,0,1,0,0|1,0,1]=4 74 B9R1.2 CSC1=CC=CC(=C1)O KOB0118 [0,1,0,1,0,0|1,0,1]=4 75 B9R1.2 NCC1=CC(=CC=C1)O CDS016848 [0,1,0,1,0,0|1,0,1]=4 76 B9R1.2 OCC1=CC(=CN=C1)Cl MNO000182 [0,1,0,1,0,0|1,0,1]=4 77 B9R1.2 OCC1=CC(=CN=C1)I ADE000375 [0,1,0,1,0,0|1,0,1]=4 78 B9R1.2 OCC1=CN=CC(=C1)F CDS021735 [0,1,0,1,0,0|1,0,1]=4 79 B9R1.2 OCC1=NC(=CC=C1)I ADE000341 [0,1,0,1,0,0|1,0,1]=4 80 B9R1.2 OCC1=NC=CC(=C1)Cl ADE000344 [0,1,0,1,0,0|1,0,1]=4 81 B9R1.7 CCCC1=CC=C(O1)C L159743 [0,1,0,1,0,0|0,0,2]=4 82 B9R1.8 BrCCC1=CC=CN=C1 CDS024209 [0,1,0,1,0,0|2,0,0]=4 83 B9R1.8 CCOC1=CC=CC=N1 S442267 [0,1,0,1,0,0|1,0,1]=4 84 B9R1.8 COCC1=CC=CC=N1 S363146 [0,1,0,1,0,0|1,0,1]=4 85 B9R1.8 NCCC1=CC=CN=C1 CDS003709 [0,1,0,1,0,0|2,0,0]=4 86 B9R1.8 NCCC1=CC=CN=C1 CDS022961 [0,1,0,1,0,0|2,0,0]=4 87 B9R1.8 NOCC1=CC=CC=C1 CDS001502 [0,1,0,1,0,0|0,0,2]=4 88 B9R1.8 OCCC1=CC=CN=C1 CDS008359 [0,1,0,1,0,0|1,0,1]=4 89 B9R1.8 SCCC1=CC=CC=N1 CDS004787 [0,1,0,1,0,0|1,0,1]=4 90 B9R1.12 CCCCC1=CC=CO1 CDS001204 [0,1,0,1,0,0|0,0,2]=4 91 B9R1.12 NCCCC1=CC=CO1 CBR00236 [0,1,0,1,0,0|0,0,2]=4 92 B9R1.15 CC1=C(N=CC=C1)CCl PH010818 [0,1,0,1,0,0|1,0,1]=4 93 B9R1.15 CC1=CC=CN=C1CN CDS004048 [0,1,0,1,0,0|1,0,1]=4 94 B9R1.15 CC1=CC=NC=C1CN CDS013951 [0,1,0,1,0,0|1,0,1]=4 95 B9R1.15 CC1=NC=CC=C1CBr MNO000159 [0,1,0,1,0,0|1,0,1]=4 96 B9R1.15 CC1=NC=CC=C1CCl CBR02441 [0,1,0,1,0,0|1,0,1]=4 97 B9R1.15 CCN1C=CC=CC1=O S683159 [0,1,0,1,0,0|0,0,2]=4 98 B9R1.15 CC[N+]1=C(C=CC=C1)Br S765686 [0,1,0,1,0,0|1,0,1]=4 99 B9R1.15 CC[N+]1=CC=CC=C1N S142549 [0,1,0,1,0,0|1,0,1]=4 100 B9R1.15 NC1=C(C=CN=C1)CO ADE000287 [0,1,0,1,0,0|1,0,1]=4 101 B9R1.15 NC1=CC=NC=C1CO ADE000311 [0,1,0,1,0,0|1,0,1]=4 102 B9R1.15 NC1=NC=CC=C1CO ADE000265 [0,1,0,1,0,0|1,0,1]=4 103 B9R1.15 NCC1=C(C=CC=C1)O CDS008020 [0,1,0,1,0,0|0,0,2]=4 104 B9R1.15 N[C@@H]1CC=CC[C@@H]1CO BBO000374 [0,1,0,1,0,0|0,0,2]=4 105 B9R1.15 N[C@@H]1CC=CC[C@H]1CO BBO000375 [0,1,0,1,0,0|0,0,2]=4 106 B9R1.15 OCC1=C(C=NC=C1)Cl MNO000070 [0,1,0,1,0,0|1,0,1]=4 107 B9R1.15 OCC1=C(C=NC=C1)F MNO000191 [0,1,0,1,0,0|1,0,1]=4 108 B9R1.15 OCC1=CC=CC=N1O S459240 [0,1,0,1,0,0|1,0,1]=4 109 B9R1.15 OCC1=CC=NC=C1Br MNO000077 [0,1,0,1,0,0|1,0,1]=4 110 B9R1.15 OCC1=NC=CC=C1O R578177 [0,1,0,1,0,0|1,0,1]=4 111 B9R1.33 CN1C=CC=C1CC#N CBR02122 [0,1,0,1,0,0|2,0,0]=4 112 B9R1.33 CN1C=CC=C1CCN CBR01483 [0,1,0,1,0,0|2,0,0]=4 113 B9R1.33 CN1C=CN=C1CCO CDS023208 [0,1,0,1,0,0|1,0,1]=4 114 B9R1.33 N(C)CC1=CC=CN1C T316350 [0,1,0,1,0,0|2,0,0]=4 115 B9R1.50 O=C1C=CCCCC=C1 T168912 [0,1,0,1,0,0|1,0,1]=4 116 B9R1.50 O=C1CC=CCCOC1 T168858 [0,1,0,1,0,0|0,0,1]=3 117 B9R1.50 OC1CC=CCCOC1 T168807 [0,1,0,1,0,0|0,0,2]=4 118 B9R1.69 CC1=C(C=C(C=C1)F)O CDS003102 [0,1,0,1,0,0|0,0,2]=4 119 B9R1.14 CCN1C=CN=C1CO CBR00306 [0,1,0,1,0,0|1,0,0]=3 120 B9R1.14 CCN1C=NC=C1CCl CBR00851 [0,1,0,1,0,0|2,0,0]=4 121 B9R1.83 C(=C/C1CC1)\CCOC T183911 [0,1,0,1,0,0|0,0,2]=4 122 B9R1.103 C1=CCC=CCC=CC1 T199680 [0,1,0,1,0,0|1,0,1]=4 123 B9R1.1 NC1=NC=C(C=C1)CO MNO000168 [0,1,0,1,0,0|1,0,1]=4 124 B9R1.3 CC1=C(C=CC=C1O)Cl CDS003050 [0,1,0,1,0,0|0,0,2]=4 125 B9R1.11 CCC(=O)C1=CC=CN1 CDS000726 [0,1,0,1,0,0|1,0,1]=4 126 B9R1.11 CCC(=O)C1=CC=CO1 CDS001525 [0,1,0,1,0,0|0,0,1]=3 127 B9R1.11 CCC(=O)C1=CCCC1 T246662 [0,1,0,1,0,0|1,0,1]=4 128 B9R1.21 CCC1=CSC(=N1)CN CBR00967 [0,1,0,1,0,0|2,0,0]=4 129 B9R1.21 CCC1=CSC(=N1)CN PH019331 [0,1,0,1,0,0|2,0,0]=4 130 B9R1.21 CCC1=NC(=CS1)CN CBR00988 [0,1,0,1,0,0|2,0,0]=4 131 B9R1.21 CCC1=NOC(=C1)CO CBR01658 [0,1,0,1,0,0|2,0,0]=4 132 B9R1.21 CCC1=NOC(=N1)CO CBR01936 [0,1,0,1,0,0|2,0,0]=4 133 B9R1.21 CCN1C=CC(=N1)CCl CBR02427 [0,1,0,1,0,0|2,0,0]=4 134 B9R1.21 N1C(=CC=C1CC)C=O CBR01642 [0,1,0,1,0,0|0,0,2]=4 135 B9R1.21 OCC1=CC=C(N1)CO L165034 [0,1,0,1,0,0|1,0,0]=3 136 B9R1.118 CC1(CC=CCC1)CO S375322 [0,1,0,1,0,0|0,0,2]=4 137 B9R1.132 CC1=C(C(=CS1)CO)C TMT00539 [0,1,0,1,0,0|1,0,1]=4 138 B9R1.6 CC(Br)C1=NC=CC=C1 CDS022641 [0,1,0,1,0,0|1,0,1]=4 139 B9R1.6 CC(N)C1=CC=CN=C1 BOG00119 [0,1,0,1,0,0|2,0,0]=4 140 B9R1.6 CC(N)C1=CC=CN=C1 CDS005298 [0,1,0,1,0,0|2,0,0]=4 141 B9R1.6 CC(O)C1=CCCCC1 PH015453 [0,1,0,1,0,0|0,0,2]=4 142 B9R1.6 CC(O)C1=CCCCO1 T242993 [0,1,0,1,0,0|0,0,2]=4 143 B9R1.6 CC(O)C1C=CCCC1 T181412 [0,1,0,1,0,0|0,0,2]=4 144 B9R1.6 CC(S)C1=CC=CC=C1 CDS000677 [0,1,0,1,0,0|1,0,1]=4 145 B9R2.6 CC12CC=CCC1O2 T175390 [0,0,0,2,0,0|0,0,2]=4 146 B9R2.21 O[C@@H]1C=C[C@H]2C[C@H]2C1 T187186 [0,0,0,2,0,0|0,0,2]=4 147 B9R2.20 [C@@H]1(C=CC2C1CC2)O T178195 [0,0,0,2,0,0|0,0,2]=4 148 B9R2.20 [C@@H]1(C=C[C@H]2[C@@H]1CC2)O T283223 [0,0,0,2,0,0|0,0,2]=4 149 B9R2.20 [C@H]12C=C[C@H]([C@H]1CC2)O T167185 [0,0,0,2,0,0|0,0,2]=4