0 B6R0.2 C=C(C)CC(C)C R289256 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.2 CC(=CC(C)C)C R289302 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.2 CC(=CN(C)C)C S365297 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,0,0|1,0,2]=3 5 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,0,0|1,1,0]=2 6 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,0,0|2,0,2]=4 8 B6R0.2 CC(C)OC(=S)N PH008713 [0,0,0,0,0,0|1,1,2]=4 9 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,0,0|3,0,1]=4 11 B6R0.2 N=C(N)NC(=O)N S414786 [0,0,0,0,0,0|4,0,0]=4 12 B6R0.2 N=C(N)NC(=O)N S414980 [0,0,0,0,0,0|4,0,0]=4 13 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,0,0|4,0,0]=4 14 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,0,0,0,0,0|4,0,0]=4 15 B5R0.1 C(=O)CC(C)O CDS019977 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.1 C(=O)NC(C)C S378380 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.1 C=C(C)CSC S866024 [1,0,0,0,0,0|2,0,0]=3 18 B5R0.1 C=COC(=O)C S458201 [1,0,0,0,0,0|0,0,0]=1 19 B5R0.1 CC(=O)/C=C\N S312274 [1,0,0,0,0,0|2,0,0]=3 20 B5R0.1 CC(=O)CCN OTV000740 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.1 CCOC(=S)N PH003667 [1,0,0,0,0,0|1,1,1]=4 22 B5R0.1 CCOC(=S)[S-] R464988 [1,0,0,0,0,0|1,1,1]=4 23 B5R0.1 CCOC(=S)[S-] R533475 [1,0,0,0,0,0|1,1,1]=4 24 B5R0.1 CNCC(=O)C CBR02406 [1,0,0,0,0,0|2,0,0]=3 25 B5R0.1 COCC(=O)N S371874 [1,0,0,0,0,0|3,0,0]=4 26 B5R0.1 CONC(=O)N S802999 [1,0,0,0,0,0|3,0,0]=4 27 B5R0.1 O=C(O)/C=C/Cl R426903 [1,0,0,0,0,0|3,0,0]=4 28 B5R0.1 O=C(O)/C=C\I PH010791 [1,0,0,0,0,0|3,0,0]=4 29 B5R0.1 O=C([O-])/C=C\Cl T234753 [1,0,0,0,0,0|3,0,0]=4 30 B7R0.2 C=C(CO)CC(C)C T296279 [0,1,0,0,0,0|2,0,1]=4 31 B7R0.2 C=CC(C)OC(=O)C S413755 [0,1,0,0,0,0|0,0,1]=2 32 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,1,0,0,0,0|1,0,1]=3 33 B7R0.2 CC(C)OC(=O)CS S593931 [0,1,0,0,0,0|0,0,2]=3 34 B7R0.2 CC(C)OC(=O)NF PH009513 [0,1,0,0,0,0|1,0,2]=4 35 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,1,0,0,0,0|0,0,2]=3 36 B7R0.2 CNC(=O)CC(=N)N CBR01542 [0,1,0,0,0,0|3,0,0]=4 37 B7R0.2 CNC(=O)NC(=O)C S411868 [0,1,0,0,0,0|2,0,0]=3 38 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,1,0,0,0,0|2,0,0]=3 39 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,1,0,0,0,0|2,0,0]=3 40 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,1,0,0,0,0|3,0,0]=4 41 B7R0.2 COC(=O)CC(C)Cl S559458 [0,1,0,0,0,0|2,0,1]=4 42 B7R0.2 COC(=O)NC(=O)N S876178 [0,1,0,0,0,0|3,0,0]=4 43 B7R0.2 COC(=O)NC(C)C PH006940 [0,1,0,0,0,0|1,0,2]=4 44 B7R0.2 CS/C(=N/C(=O)C)/N PH014070 [0,1,0,0,0,0|2,0,0]=3 45 B7R0.2 NC(=O)NC(=O)CCl PH011412 [0,1,0,0,0,0|3,0,0]=4 46 B7R0.9 C/C(=C\S(=O)(=O)C)/I S779059 [0,1,0,0,0,0|3,0,0]=4 47 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,1,0,0,0,0|1,0,2]=4 48 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,0,0|1,0,0]=2 49 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,1,0,0,0,0|2,0,0]=3 50 B7R1.2 BrC1=CC=C(O1)Br CDS000239 [0,0,0,1,0,0|2,0,1]=4 51 B7R1.2 CC1=CSC(=N1)Br CDS007616 [0,0,0,1,0,0|2,1,0]=4 52 B7R1.2 CC1=CSC(=N1)N S366536 [0,0,0,1,0,0|2,1,0]=4 53 B7R1.2 CC1=NC=C(N1)I ANV00066 [0,0,0,1,0,0|3,0,0]=4 54 B7R1.2 CC1=NN=C(O1)N PH010741 [0,0,0,1,0,0|3,0,0]=4 55 B7R1.2 CC1=NOC(=N1)C PH016136 [0,0,0,1,0,0|2,0,1]=4 56 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,1,0,0|1,0,1]=3 57 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,1,0,0|2,0,0]=3 58 B7R1.2 O=C1C=C(CO1)Br SYX00384 [0,0,0,1,0,0|3,0,0]=4 59 B7R1.2 O=C1C=CC(=O)O1 S453374 [0,0,0,1,0,0|1,0,1]=3 60 B7R1.20 CC(=O)CC1CC1 PH014420 [0,0,0,1,0,0|1,0,2]=4 61 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,1,0|0,0,0]=1 62 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,0,0,0,1,0|1,0,0]=2 63 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,0,0,0,1,0|1,0,0]=2 64 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,0,0,0,1,0|1,0,0]=2 65 B5R0.5 C=C(C)C(C)O T277479 [0,0,0,0,1,0|0,0,2]=3 66 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,1,0|1,0,1]=3 67 B5R0.5 CC(=S)N(C)C S622877 [0,0,0,0,1,0|1,1,1]=4 68 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,0,0,1,0|2,0,1]=4 69 B5R0.5 O=C(O)C(=O)O S647829 [0,0,0,0,1,0|3,0,0]=4 70 B7R0.6 C=C(C)COC(=O)N S352055 [0,0,0,0,0,1|1,0,0]=2 71 B7R0.6 C=C(C)CSC(=N)N PH012545 [0,0,0,0,0,1|2,1,0]=4 72 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [0,0,0,0,0,1|1,1,0]=3 73 B7R0.6 CC(=NNC(=O)N)C S449784 [0,0,0,0,0,1|2,0,1]=4 74 B7R0.6 CC(C)COC(=O)N S362840 [0,0,0,0,0,1|1,0,2]=4 75 B4R0.1 C(=O)C(=O)[O-] S573140 [2,0,0,0,0,0|2,0,0]=4 76 B4R0.1 C=C(C)CN CDS003053 [2,0,0,0,0,0|1,0,1]=4 77 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|1,0,1]=4 78 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|1,0,1]=4 79 B4R0.1 CNC(=O)Cl CDS009330 [2,0,0,0,0,0|2,0,0]=4 80 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|0,1,0]=3 81 B6R0.1 CCC(=O)COC CDS024044 [1,1,0,0,0,0|2,0,0]=4 82 B6R0.1 CCC(=O)OCS PH000959 [1,1,0,0,0,0|1,0,1]=4 83 B6R0.1 CCNC(=O)CBr CBR01984 [1,1,0,0,0,0|1,0,1]=4 84 B6R0.1 CCNC(=O)CCl TMT00299 [1,1,0,0,0,0|1,0,1]=4 85 B6R0.1 CCOC(=O)NC PH010865 [1,1,0,0,0,0|0,0,1]=3 86 B6R0.1 CCOC(=O)N[O-] S859273 [1,1,0,0,0,0|1,0,1]=4 87 B6R0.1 CCSC(=O)CC CDS001498 [1,1,0,0,0,0|0,1,1]=4 88 B6R0.1 CNCC(=O)NC CBR00235 [1,1,0,0,0,0|2,0,0]=4 89 B6R0.1 CNCC(=O)OC PH006931 [1,1,0,0,0,0|2,0,0]=4 90 B6R0.1 COC(=O)/C=C\I SYX00331 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [1,1,0,0,0,0|2,0,0]=4 93 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [1,1,0,0,0,0|2,0,0]=4 94 B6R0.4 C=CCNC(=O)C EME00415 [1,1,0,0,0,0|1,0,0]=3 95 B6R0.4 C=CCOC(=S)N PH008714 [1,1,0,0,0,0|1,1,0]=4 96 B6R0.4 C=COCC(=C)C T284386 [1,1,0,0,0,0|0,0,1]=3 97 B6R0.4 CC(=O)NCCCl CDS001220 [1,1,0,0,0,0|1,0,1]=4 98 B6R0.4 CC(=O)OCCS S363049 [1,1,0,0,0,0|0,0,1]=3 99 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,1,0,0,0,0|2,0,0]=4 100 B6R0.4 CCC#CC(=O)C CDS000006 [1,1,0,0,0,0|1,0,1]=4 101 B6R0.4 CCCSC(=O)C CDS000298 [1,1,0,0,0,0|0,1,1]=4 102 B6R0.4 CCSCC(=O)C S614262 [1,1,0,0,0,0|0,1,1]=4 103 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,1,0,0,1,0|0,0,2]=4 104 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,1,0,0,1,0|0,0,2]=4 105 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [0,1,0,0,0,1|1,0,0]=3 106 B8R0.9 C=C(C)CNC(=S)NC R750247 [0,1,0,0,0,1|1,1,0]=4 107 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [0,1,0,0,0,1|1,0,0]=3 108 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,0,0,0,1|1,0,1]=4 109 B8R0.9 CCC(=O)COC(=O)C S362409 [0,1,0,0,0,1|1,0,0]=3 110 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,1,0,0,0,1|2,0,0]=4 111 B8R0.9 COC(=O)CNC(=O)C S785687 [0,1,0,0,0,1|2,0,0]=4 112 B8R0.9 CSC(=S)NNC(=O)C S986798 [0,1,0,0,0,1|2,0,0]=4 113 B8R0.23 C=C(C)CC(O)C(=C)C S417793 [0,1,0,0,0,1|2,0,0]=4 114 B8R0.23 CC(=O)ON(C)C(=O)C S295159 [0,1,0,0,0,1|1,0,0]=3 115 B8R0.5 CC(C)OC(=O)CC#N S615137 [0,2,0,0,0,0|0,0,2]=4 116 B8R0.5 CC/C=C(\C)/C=C(C)C T181536 [0,2,0,0,0,0|2,0,0]=4 117 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,2,0,0,0,0|2,0,0]=4 118 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,2,0,0,0,0|2,0,0]=4 119 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,2,0,0,0,0|2,0,0]=4 120 B8R0.16 CC(=O)OC(CCl)CCl PH007003 [0,2,0,0,0,0|0,0,2]=4 121 B8R0.19 CN/C(=C\C(=O)OC)/C CVT00049 [0,2,0,0,0,0|1,0,1]=4 122 B8R0.19 COC(=O)/C=C(\C)/OC SYX00052 [0,2,0,0,0,0|1,0,1]=4 123 B8R0.19 COC(=O)NC(=O)CCl PH010166 [0,2,0,0,0,0|2,0,0]=4 124 B8R0.24 CC(C)(C)OC(=O)CN T243442 [0,2,0,0,0,0|0,0,2]=4 125 B8R0.24 CNC(=O)OC(C)(C)C SYX00012 [0,2,0,0,0,0|0,0,2]=4 126 B8R0.34 CCC(C)(C)OC(=O)C S851981 [0,2,0,0,0,0|0,0,2]=4 127 B6R1.2 BrC1=CC=CO1 CDS020809 [1,0,0,1,0,0|1,0,1]=4 128 B6R1.2 CC1=COC=C1 CDS019631 [1,0,0,1,0,0|1,0,1]=4 129 B6R1.2 CC1=NC=CS1 CDS000301 [1,0,0,1,0,0|1,1,0]=4 130 B6R1.2 O=C1CC=CC1 CDS003851 [1,0,0,1,0,0|1,0,0]=3 131 B6R1.2 O=C1NC=CN1 CBR02030 [1,0,0,1,0,0|2,0,0]=4 132 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,1,1,0|0,0,2]=4 133 B6R1.4 O=C1CCC1=O S869309 [0,0,0,1,1,0|1,0,0]=3 134 B8R1.3 CC1=CNC(=O)C=C1 T162647 [0,0,0,1,0,1|1,0,1]=4 135 B8R1.3 CC1=NNC(=O)C=C1 CDS000691 [0,0,0,1,0,1|1,0,1]=4 136 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,1,0,1|1,0,1]=4 137 B8R1.1 CC1=CC(=CS1)CO TMT00554 [0,1,0,1,0,0|1,1,0]=4 138 B8R1.1 CC1=CN=C(O1)CN CDS008557 [0,1,0,1,0,0|1,0,0]=3 139 B8R1.1 CC1=CN=C(S1)C=O CDS011813 [0,1,0,1,0,0|1,1,0]=4 140 B8R1.1 CC1=CN=C(S1)CN CDS011809 [0,1,0,1,0,0|1,1,0]=4 141 B8R1.1 CC1=NC(=CO1)CO CBR02085 [0,1,0,1,0,0|1,0,1]=4 142 B8R1.1 CC1=NC(=CS1)CN CBR00687 [0,1,0,1,0,0|1,1,0]=4 143 B8R1.1 CC1=NN=C(O1)CCl CDS022277 [0,1,0,1,0,0|2,0,0]=4 144 B8R1.1 CC1=NN=C(O1)CO CBR01937 [0,1,0,1,0,0|2,0,0]=4 145 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,1,0,1,0,0|0,0,2]=4 146 B8R1.4 CC1=CC(=O)NC=C1 T162655 [0,1,0,1,0,0|1,0,1]=4 147 B8R1.4 CC1=CC=CC(=O)N1 S766364 [0,1,0,1,0,0|1,0,1]=4 148 B8R1.4 CC1=CC=NC(=O)C1 S681601 [0,1,0,1,0,0|1,0,1]=4 149 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,1,0,1,0,0|1,0,0]=3 150 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,1,0,1,0,0|2,0,0]=4 151 B8R1.4 NC1=NC(=O)CCS1 PH012053 [0,1,0,1,0,0|2,0,0]=4 152 B8R1.4 O=C1CNCC(=O)N1 CDS019497 [0,1,0,1,0,0|2,0,0]=4 153 B8R1.4 O=C1CSCC(=O)N1 R305316 [0,1,0,1,0,0|2,0,0]=4 154 B8R1.18 CC1=C(OC(=O)O1)C TMT00459 [0,1,0,1,0,0|1,0,0]=3 155 B8R1.18 CC1=CC(=C(O1)C)S CDS013831 [0,1,0,1,0,0|0,1,0]=3 156 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [0,1,0,1,0,0|0,0,1]=3 157 B8R1.18 CC1=CC(=O)NC1=O PH010527 [0,1,0,1,0,0|2,0,0]=4 158 B8R1.18 CC1=NC(=C(S1)Br)C CDS020883 [0,1,0,1,0,0|1,1,0]=4 159 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,1,0,0|0,0,2]=4 160 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,1,0,1,0,0|0,0,2]=4 161 B8R1.18 O=C1OC(=C(O1)Cl)Cl PH008661 [0,1,0,1,0,0|2,0,0]=4 162 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,0,0,0,0,2|0,0,0]=2 163 B8R0.28 C=C(C)CNCC(=C)C PH015281 [0,0,0,0,0,2|2,0,0]=4 164 B8R0.28 C=C(C)CSCC(=C)C S432687 [0,0,0,0,0,2|1,1,0]=4 165 B8R0.28 CC(=O)/C=C/C=C(C)C CDS001465 [0,0,0,0,0,2|1,0,1]=4 166 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,0,0,0,0,2|1,0,0]=3 167 B8R0.28 CC(=O)COCC(=O)C S38912 [0,0,0,0,0,2|1,0,0]=3 168 B8R0.28 CC(=O)NCNC(=O)C PH003004 [0,0,0,0,0,2|2,0,0]=4 169 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,0,0,0,0,2|1,0,1]=4