0 B7R1.4 CC1=C(C=NN1)N CBR02396 [0,0,0,0,0,0|2,0,2]=4 1 B7R1.4 CC1=CCCC1O T295310 [0,0,0,0,0,0|4,0,0]=4 2 B7R1.4 CN1CCNC1=O CDS006142 [0,0,0,0,0,0|3,0,0]=3 3 B7R1.4 NC1=C(NN=C1)N CBR02117 [0,0,0,0,0,0|2,0,2]=4 4 B7R1.4 NC1CCOC1=O CDS012715 [0,0,0,0,0,0|2,0,0]=2 5 B7R1.4 NC1CCSC1=O S784036 [0,0,0,0,0,0|2,0,0]=2 6 B7R1.4 NN1CCOC1=O S462624 [0,0,0,0,0,0|3,0,0]=3 7 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,0,0,0,0,0|1,0,0]=1 8 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [0,0,0,0,0,0|1,0,2]=3 9 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [0,0,0,0,0,0|1,0,2]=3 10 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,0,0,0,0,0|2,0,0]=2 11 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,0,0,0,0,0|4,0,0]=4 12 B6R1.2 CC1CCNC1 CDS003772 [1,0,0,0,0,0|2,0,1]=4 13 B6R1.2 C[C@@H]1CCNC1 CDS006861 [1,0,0,0,0,0|2,0,1]=4 14 B6R1.2 C[C@H]1CCNC1 CDS009158 [1,0,0,0,0,0|2,0,1]=4 15 B6R1.2 O=C1CC=CC1 CDS003851 [1,0,0,0,0,0|2,0,1]=4 16 B6R1.2 O=C1NC=CN1 CBR02030 [1,0,0,0,0,0|2,0,1]=4 17 B6R1.2 O=C1NCCS1 CDS011623 [1,0,0,0,0,0|2,0,0]=3 18 B6R1.2 OC1CNOC1 CBR01544 [1,0,0,0,0,0|1,0,1]=3 19 B6R1.2 O[C@H]1CCNC1 CDS003495 [1,0,0,0,0,0|2,0,1]=4 20 B8R1.11 CCC1CCNC1=O CBR01663 [0,1,0,0,0,0|2,0,0]=3 21 B8R1.11 CN[C@H]1COC[C@@H]1O CBR00924 [0,1,0,0,0,0|1,0,2]=4 22 B8R1.11 N#CC1CCCC1=O CDS020714 [0,1,0,0,0,0|2,0,1]=4 23 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,0,0,0|3,0,0]=4 24 B8R1.18 O=C1NC(=O)C(N1)O CDS005149 [0,1,0,0,0,0|3,0,0]=4 25 B8R1.50 CC1C(=O)COC1=O S839418 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.1 CCC(=O)COC CDS024044 [0,0,1,0,0,0|2,0,0]=3 27 B6R0.1 CCNC(=O)CBr CBR01984 [0,0,1,0,0,0|2,0,0]=3 28 B6R0.1 CCNC(=O)CCl TMT00299 [0,0,1,0,0,0|2,0,0]=3 29 B6R0.1 CCSC(=O)CC CDS001498 [0,0,1,0,0,0|3,0,0]=4 30 B6R0.1 CC[C@H](N)COC PH019017 [0,0,1,0,0,0|2,0,1]=4 31 B6R0.1 COCC(O)CN CDS009718 [0,0,1,0,0,0|1,0,2]=4 32 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,0,1,0,0,0|2,0,1]=4 33 B6R0.3 CC(C)C(=O)NN CDS003555 [0,0,1,0,0,0|2,0,0]=3 34 B6R0.3 CC(CN)C(=O)O CDS014136 [0,0,1,0,0,0|3,0,0]=4 35 B6R0.3 CC(CS)C(=O)O CDS000283 [0,0,1,0,0,0|2,1,0]=4 36 B6R0.3 CC(N)C(C)CO PH007413 [0,0,1,0,0,0|2,0,1]=4 37 B6R0.3 CC(O)C(=O)NN PH018680 [0,0,1,0,0,0|2,0,0]=3 38 B6R0.3 CCC(C)C(=O)N S799637 [0,0,1,0,0,0|2,0,0]=3 39 B6R0.3 CCC(N)C(=O)N S784044 [0,0,1,0,0,0|1,0,0]=2 40 B6R0.3 CCC(O)C(=O)O CDS000492 [0,0,1,0,0,0|3,0,0]=4 41 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,0,1,0,0,0|3,0,0]=4 42 B6R0.3 CN(C)C(=O)CO CDS023758 [0,0,1,0,0,0|3,0,0]=4 43 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,0,1,0,0,0|1,0,0]=2 44 B6R0.3 CNC(C)C(=O)N CBR00065 [0,0,1,0,0,0|3,0,0]=4 45 B6R0.3 COC(=O)C(C)N S378909 [0,0,1,0,0,0|2,0,0]=3 46 B6R0.3 N#CC(N)C(=O)N CDS004651 [0,0,1,0,0,0|1,0,1]=3 47 B6R0.3 NCC(N)C(=O)O R278769 [0,0,1,0,0,0|2,0,0]=3 48 B6R0.6 CCCCNC=O S550981 [0,0,1,0,0,0|2,0,0]=3 49 B6R0.6 COCCNC=O PH007296 [0,0,1,0,0,0|3,0,0]=4 50 B6R0.6 NCCOCCN CDS000024 [0,0,1,0,0,0|2,0,1]=4 51 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,0,1,0|2,0,0]=3 52 B6R1.4 O=C1CCC1=O S869309 [0,0,0,0,1,0|2,0,1]=4 53 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,0,0,0,0,1|2,0,1]=4 54 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,0,0,0,0,1|1,0,0]=2 55 B8R1.5 CC1SCCNC1=O R305707 [0,0,0,0,0,1|2,0,0]=3 56 B8R1.5 N1CCNC(=O)C1=O S15025 [0,0,0,0,0,1|2,0,1]=4 57 B8R1.5 NC1CCCNC1=O CDS020148 [0,0,0,0,0,1|1,0,0]=2 58 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,0,0,0,0,1|1,0,0]=2 59 B8R1.5 O=C1CCOCC1F SYX00096 [0,0,0,0,0,1|2,0,0]=3 60 B5R0.1 CC(=O)CCN OTV000740 [1,0,1,0,0,0|2,0,0]=4 61 B5R0.1 CC(C)C=NO S388378 [1,0,1,0,0,0|1,0,1]=4 62 B5R0.1 CCNC(=N)N PH018983 [1,0,1,0,0,0|2,0,0]=4 63 B5R0.1 CNCC(=O)C CBR02406 [1,0,1,0,0,0|2,0,0]=4 64 B5R0.1 COCC(=N)N CBR01671 [1,0,1,0,0,0|2,0,0]=4 65 B5R0.1 COCC(=O)N S371874 [1,0,1,0,0,0|1,0,0]=3 66 B5R0.1 COC[C@@H](C)N CDS023796 [1,0,1,0,0,0|1,0,1]=4 67 B5R0.1 COC[C@H](C)N CDS001149 [1,0,1,0,0,0|1,0,1]=4 68 B5R0.1 CONC(=O)N S802999 [1,0,1,0,0,0|0,0,0]=2 69 B5R0.1 N=C(N)CCO PH014361 [1,0,1,0,0,0|1,0,0]=3 70 B5R0.1 NCCC(=O)N CDS000027 [1,0,1,0,0,0|1,0,0]=3 71 B5R0.2 C(=O)CCC=C CDS000721 [1,0,1,0,0,0|2,0,0]=4 72 B5R0.2 CCOCCN CDS000379 [1,0,1,0,0,0|1,0,1]=4 73 B5R0.3 C(=O)C(S)CO S612626 [1,0,1,0,0,0|1,0,0]=3 74 B5R0.3 CC(CN)CO CDS010871 [1,0,1,0,0,0|1,0,1]=4 75 B5R0.3 CCC(=O)CO R277614 [1,0,1,0,0,0|1,0,0]=3 76 B5R0.3 CNC(=O)CCl OTV000964 [1,0,1,0,0,0|1,0,0]=3 77 B5R0.3 CNC(=O)NN CDS019843 [1,0,1,0,0,0|1,0,0]=3 78 B5R0.3 NCC(CN)N S741841 [1,0,1,0,0,0|1,0,1]=4 79 B5R0.5 CC(=O)C(C)F CDS002853 [1,0,1,0,0,0|2,0,0]=4 80 B5R0.5 CC(C)C(=N)N CDS015019 [1,0,1,0,0,0|2,0,0]=4 81 B5R0.5 CC(C)C(=S)N PH006913 [1,0,1,0,0,0|1,1,0]=4 82 B5R0.5 CC(O)C(=O)[O-] S933260 [1,0,1,0,0,0|1,0,1]=4 83 B5R1.1 C1=NNCC1 CDS000117 [2,0,0,0,0,0|1,0,1]=4 84 B7R0.3 CCCNC(=O)CCl OTV000047 [0,1,1,0,0,0|2,0,0]=4 85 B7R0.3 CCCOC(=O)CN PH019063 [0,1,1,0,0,0|2,0,0]=4 86 B7R0.3 COCCC(=O)NN CDS018970 [0,1,1,0,0,0|2,0,0]=4 87 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [0,1,1,0,0,0|2,0,0]=4 88 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,1,1,0,0,0|2,0,0]=4 89 B7R0.5 COCC(=O)C(C)C CDS024045 [0,1,1,0,0,0|2,0,0]=4 90 B7R0.5 NCCC(N)C(=O)O PH018181 [0,1,1,0,0,0|1,0,0]=3 91 B7R0.7 CCNC(=O)CC#N OTV000131 [0,1,1,0,0,0|1,0,1]=4 92 B7R0.7 CCOC(=O)CNC PH000310 [0,1,1,0,0,0|2,0,0]=4 93 B7R0.7 CCOC(=O)CNN CDS009912 [0,1,1,0,0,0|2,0,0]=4 94 B7R0.7 CCOC(=O)NNC PH007943 [0,1,1,0,0,0|2,0,0]=4 95 B7R0.7 CCOC(=O)NOC PH005154 [0,1,1,0,0,0|1,0,0]=3 96 B7R0.10 COC(=O)C(=O)NN PH011621 [0,1,1,0,0,0|2,0,0]=4 97 B7R0.13 NC(=O)C(Cl)(Cl)CCl S373753 [0,1,1,0,0,0|2,0,0]=4 98 B7R0.14 CC(C)(C)C(=O)NN CDS004742 [0,1,1,0,0,0|2,0,0]=4 99 B7R0.14 CC(C)(O)C(=O)NN S677418 [0,1,1,0,0,0|2,0,0]=4 100 B7R0.15 CCC(CC)C(=O)N S378488 [0,1,1,0,0,0|2,0,0]=4 101 B7R0.15 CCC(NN)C(=O)O PH009006 [0,1,1,0,0,0|2,0,0]=4 102 B7R0.15 CCC(NO)C(=O)O S283789 [0,1,1,0,0,0|2,0,0]=4 103 B7R0.16 CC(N)C(=O)N(C)C CBR01336 [0,1,1,0,0,0|1,0,0]=3 104 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [0,1,1,0,0,0|2,0,0]=4 105 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,1,0,0,0|2,0,0]=4 106 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,1,1,0,0,0|0,0,0]=2 107 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,1,1,0,0,0|1,0,0]=3 108 B7R0.1 C(=O)NCCCOC S363286 [0,1,1,0,0,0|2,0,0]=4 109 B7R0.4 CC(=O)NCCCO OTV000276 [0,1,1,0,0,0|2,0,0]=4 110 B7R0.4 CCCCNC(=O)C CDS013581 [0,1,1,0,0,0|2,0,0]=4 111 B7R0.4 NC(=O)COCCO S449792 [0,1,1,0,0,0|2,0,0]=4 112 B7R0.4 NCCNCC(=O)O CDS000144 [0,1,1,0,0,0|2,0,0]=4 113 B7R0.4 NCCOCC(=O)O T160229 [0,1,1,0,0,0|1,0,0]=3 114 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [1,1,0,0,0,0|1,0,1]=4 115 B7R1.1 CN[C@H]1CCNC1 CDS000053 [1,1,0,0,0,0|1,0,1]=4 116 B7R1.1 NCC1CCNC1 CDS009628 [1,1,0,0,0,0|1,0,1]=4 117 B7R1.2 CC1COC(=O)C1 PH007953 [1,1,0,0,0,0|2,0,0]=4 118 B7R1.2 CC1COC(=O)N1 CBR01603 [1,1,0,0,0,0|2,0,0]=4 119 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,1,0,0,0,0|2,0,0]=4 120 B7R1.2 O=C1C=C(CC1)Cl PH014653 [1,1,0,0,0,0|2,0,0]=4 121 B7R1.2 O=C1CC(CO1)O S672874 [1,1,0,0,0,0|2,0,0]=4 122 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,1,0,0,0,0|2,0,0]=4 123 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,0,1,0|1,0,0]=3 124 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,0,1,0|1,0,0]=3 125 B9R1.2 CCC1COCC(=O)N1 CBR01631 [0,1,0,0,0,1|2,0,0]=4 126 B9R1.34 N1C(=O)NC(=O)CC1C S533564 [0,1,0,0,0,1|2,0,0]=4 127 B9R1.22 CNC1CC(=O)NC1=O PH018276 [0,2,0,0,0,0|1,0,0]=3 128 B9R1.27 CC1=NNC(=O)C1CN CBR02283 [0,2,0,0,0,0|1,0,1]=4 129 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,2,0,0,0,0|2,0,0]=4 130 B9R1.38 N1C(=O)C(CC1C)(C)C S950912 [0,2,0,0,0,0|2,0,0]=4 131 B9R1.38 N1C(=O)CC(C1=O)(C)C S950858 [0,2,0,0,0,0|2,0,0]=4 132 B7R1.3 O=C1CCCNC1 CDS006090 [0,0,1,1,0,0|2,0,0]=4 133 B7R1.3 O=C1COCCN1 T160245 [0,0,1,1,0,0|2,0,0]=4 134 B7R1.3 O=C1CSCCN1 PH010392 [0,0,1,1,0,0|2,0,0]=4 135 B7R1.25 CC1(COC1)C=O CDS006155 [0,0,1,1,0,0|2,0,0]=4 136 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,1,1,0,0|2,0,0]=4 137 B7R1.18 NC(=O)C1CCC1 S680745 [0,0,1,1,0,0|2,0,0]=4 138 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,0,1,1,0,0|2,0,0]=4 139 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,0,1,1,0,0|2,0,0]=4 140 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,0,1,0|1,1,0]=4 141 B5R1.4 CC1CC1N CDS012259 [0,0,0,0,2,0|1,0,1]=4 142 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,0,0,0,0,2|1,0,0]=3