0 B9R1.37 CC1=C(C(=C(N1)C)I)I L164151 [0,0,0,0,0,0|3,0,1]=4 1 B9R1.37 CC1=C(C(=C(O1)C)C)C L159700 [0,0,0,0,0,0|2,0,1]=3 2 B9R1.37 CC1=NC(=C(N1O)C)C L498734 [0,0,0,0,0,0|3,0,1]=4 3 B9R1.37 CC1=NN(C(=C1Br)Cl)C PH002608 [0,0,0,0,0,0|4,0,0]=4 4 B9R1.37 CC1=NN(C(=C1I)C)C BML00265 [0,0,0,0,0,0|4,0,0]=4 5 B9R1.37 CC1=NN(C(=C1I)C)C CDS014870 [0,0,0,0,0,0|4,0,0]=4 6 B9R1.37 CC1NC(=O)N(C1=O)C CBR02204 [0,0,0,0,0,0|4,0,0]=4 7 B9R1.37 CC1NC(=S)N(C1=O)C PH002723 [0,0,0,0,0,0|4,0,0]=4 8 B8R1.18 CC1=CC(=C(O1)C)S CDS013831 [1,0,0,0,0,0|0,1,1]=3 9 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [1,0,0,0,0,0|0,0,0]=1 10 B8R1.18 CC1=NC(OC1C)C CDS001470 [1,0,0,0,0,0|2,0,1]=4 11 B8R1.18 CC1=NN(C(=C1)Br)C PHB00168 [1,0,0,0,0,0|3,0,0]=4 12 B8R1.18 CC1=NN(C(=C1)Cl)C R435937 [1,0,0,0,0,0|3,0,0]=4 13 B8R1.18 CC1=NN(C=C1N)C CDS015732 [1,0,0,0,0,0|3,0,0]=4 14 B8R1.18 CC1CC(C(=O)O1)C S327565 [1,0,0,0,0,0|2,0,1]=4 15 B8R1.18 CC1SC(=NC1=O)N PH008402 [1,0,0,0,0,0|2,1,0]=4 16 B8R1.50 CC1=C(C(=NO1)N)C SYX00035 [1,0,0,0,0,0|3,0,0]=4 17 B8R1.50 CC1=NNC(=C1O)C S720429 [1,0,0,0,0,0|3,0,0]=4 18 B8R1.50 CC1C(=O)COC1=O S839418 [1,0,0,0,0,0|2,0,1]=4 19 B10R1.256 CC1=NN(C(=C1CO)C)C CBR00195 [0,1,0,0,0,0|3,0,0]=4 20 B8R0.2 COC(=O)C(=O)C(C)Br SYX00008 [0,0,1,0,0,0|2,0,1]=4 21 B10R1.22 CC1=C(C(=O)CC(=O)O1)C PH016843 [0,0,0,0,0,1|2,0,1]=4 22 B10R1.22 CC1=CC(=C(C(=N1)C)Br)O R456772 [0,0,0,0,0,1|2,0,1]=4 23 B10R1.22 CC1=CC(=C(C(=N1)C)Cl)O R746894 [0,0,0,0,0,1|2,0,1]=4 24 B10R1.22 CC1=CC(=C(C(=O)O1)Br)O PH002975 [0,0,0,0,0,1|2,0,1]=4 25 B10R1.22 CC1=CC(=C(C(=O)O1)C)O S763454 [0,0,0,0,0,1|2,0,1]=4 26 B10R1.118 CC1=CC(=C(C=C1O)C)C PH017204 [0,0,0,0,0,1|2,0,1]=4 27 B10R1.118 CC1CC(C(=CC1=O)O)C R179612 [0,0,0,0,0,1|1,0,1]=3 28 B10R1.118 CC1CC(C(=O)OC1=O)C S494208 [0,0,0,0,0,1|1,0,2]=4 29 B10R1.118 C[C@H]1C[C@@H](C(=O)CC1=O)C T257206 [0,0,0,0,0,1|1,0,2]=4 30 B10R1.118 C[C@H]1C[C@H](C(=O)CC1=O)C T257192 [0,0,0,0,0,1|1,0,2]=4 31 B10R1.118 C[C@H]1C[C@H](C(=O)CC1=O)C T269158 [0,0,0,0,0,1|1,0,2]=4 32 B7R0.2 C=CC(C)OC(=O)C S413755 [1,0,1,0,0,0|1,0,1]=4 33 B7R0.2 CC(=O)NC(C)C=O PH018360 [1,0,1,0,0,0|1,0,1]=4 34 B7R0.2 COC(=O)/C=C(/C)\N S613886 [1,0,1,0,0,0|2,0,0]=4 35 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [1,0,1,0,0,0|1,0,1]=4 36 B7R0.5 C(=O)NC(C)C(=O)O L159670 [1,0,1,0,0,0|2,0,0]=4 37 B7R0.5 CC(OC=O)C(=O)O PH007044 [1,0,1,0,0,0|1,0,0]=3 38 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,0,1,0,0,0|0,0,1]=3 39 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,0,1,0,0,0|0,1,1]=4 40 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,0,1,0,0,0|2,0,0]=4 41 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [1,0,1,0,0,0|2,0,0]=4 42 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,0,1,0,0,0|2,0,0]=4 43 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [1,0,1,0,0,0|2,0,0]=4 44 B7R0.10 CCC(=O)C(O)CC CDS000463 [1,0,1,0,0,0|0,0,2]=4 45 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [1,0,1,0,0,0|2,0,0]=4 46 B7R1.2 O=C1C=C(CC1)Cl PH014653 [2,0,0,0,0,0|2,0,0]=4 47 B7R1.2 O=C1C=C(CO1)Br SYX00384 [2,0,0,0,0,0|2,0,0]=4 48 B7R1.4 CC1=C(C=NO1)I CDS015521 [2,0,0,0,0,0|2,0,0]=4 49 B9R1.22 C(=O)C1=C(NC(=C1)C)C CDS008742 [1,1,0,0,0,0|1,0,1]=4 50 B9R1.22 CC1=CC(=C(O1)C)CN CDS016961 [1,1,0,0,0,0|1,0,1]=4 51 B9R1.22 CC1=NN(C(=C1)C=O)C TMT00498 [1,1,0,0,0,0|2,0,0]=4 52 B9R1.38 CC1(OC(=S)NC1=O)C S630373 [1,1,0,0,0,0|2,0,0]=4 53 B11R1.8 CC1=CC(=C(C(=C1)C=O)O)C CDS009678 [0,1,0,0,0,1|1,0,1]=4 54 B9R1.3 CC1=C(CCCC1=O)Cl S884774 [0,0,1,1,0,0|2,0,0]=4 55 B9R1.3 CC1=C(CCCC1=O)O PH001252 [0,0,1,1,0,0|1,0,0]=3 56 B9R1.3 CC1=CCCC(C1=O)C T297577 [0,0,1,1,0,0|2,0,0]=4 57 B7R1.15 CC1NC(=O)C1C T173835 [1,0,0,0,1,0|1,0,1]=4 58 B7R1.15 CC1NC(=O)C1C T173843 [1,0,0,0,1,0|1,0,1]=4 59 B9R1.34 CC1=CC(=CC(=N1)C)O PH010817 [1,0,0,0,0,1|1,0,1]=4 60 B9R1.34 CC1=CC(=S)C=C(O1)C S874272 [1,0,0,0,0,1|0,1,1]=4 61 B11R1.678 CC1=CC(C(=O)NC(=C1)C)C T161217 [0,0,0,0,0,2|2,0,0]=4