0 B7R1.2 BrC1=CC=C(O1)Br CDS000239 [0,0,0,0,0,0|2,0,2]=4 1 B7R1.2 CC1=NN=C(O1)N PH010741 [0,0,0,0,0,0|4,0,0]=4 2 B7R1.2 CC1COC(=O)C1 PH007953 [0,0,0,0,0,0|3,0,1]=4 3 B7R1.2 CC1COC(=O)N1 CBR01603 [0,0,0,0,0,0|3,0,1]=4 4 B7R1.2 CC1COS(=O)O1 S409928 [0,0,0,0,0,0|3,0,1]=4 5 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,0,0,0|2,0,1]=3 6 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,0,0,0,0,0|3,0,1]=4 7 B7R1.2 NC1=CC(=O)N=N1 S561037 [0,0,0,0,0,0|4,0,0]=4 8 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,0,0,0|2,0,0]=2 9 B7R1.2 O=C1C=C(CO1)Br SYX00384 [0,0,0,0,0,0|3,0,0]=3 10 B7R1.2 O=C1C=CC(=O)O1 S453374 [0,0,0,0,0,0|0,0,2]=2 11 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,0,0,0|2,0,2]=4 12 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,0,0,0|2,0,2]=4 13 B7R1.2 OC1CCC(O1)O S806188 [0,0,0,0,0,0|0,0,4]=4 14 B6R1.2 BrC1=CC=CO1 CDS020809 [1,0,0,0,0,0|1,0,2]=4 15 B6R1.2 O=C1CC=CC1 CDS003851 [1,0,0,0,0,0|1,0,1]=3 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|1,1,1]=4 18 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,0,0,0|0,0,3]=4 19 B6R1.2 P1(=O)OCCO1 S428957 [1,0,0,0,0,0|2,0,1]=4 20 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,1,0,0,0,0|2,0,1]=4 21 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,1,0,0,0,0|1,0,1]=3 22 B8R1.1 O=C1OCC(O1)CCl S416657 [0,1,0,0,0,0|2,0,1]=4 23 B8R1.18 CC1=C(OC(=O)O1)C TMT00459 [0,1,0,0,0,0|2,0,1]=4 24 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [0,1,0,0,0,0|3,0,0]=4 25 B8R1.18 CC1=CC(=O)NC1=O PH010527 [0,1,0,0,0,0|1,0,2]=4 26 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,0,0,0|1,0,1]=3 27 B8R1.18 CC1SC(=NC1=O)N PH008402 [0,1,0,0,0,0|3,0,0]=4 28 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,1,0,0,0,0|1,0,1]=3 29 B8R1.18 O=C1NC(=O)C(N1)O CDS005149 [0,1,0,0,0,0|2,0,0]=3 30 B8R1.18 O=C1OC(=C(O1)Cl)Cl PH008661 [0,1,0,0,0,0|2,0,1]=4 31 B8R1.50 CC1C(=O)COC1=O S839418 [0,1,0,0,0,0|2,0,0]=3 32 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,1,0,0,0,0|1,0,1]=3 33 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,1,0,0,0,0|2,0,1]=4 34 B8R1.51 CC1=CS(=O)(=O)CC1 S948608 [0,1,0,0,0,0|3,0,0]=4 35 B6R0.1 CCC(=O)COC CDS024044 [0,0,1,0,0,0|3,0,0]=4 36 B6R0.1 CCC(=O)OCS PH000959 [0,0,1,0,0,0|0,1,1]=3 37 B6R0.1 CCC(C)NC=O S620394 [0,0,1,0,0,0|2,0,1]=4 38 B6R0.1 CCOC(=O)NC PH010865 [0,0,1,0,0,0|2,0,1]=4 39 B6R0.1 CCSC(=O)CC CDS001498 [0,0,1,0,0,0|1,1,1]=4 40 B6R0.1 COC(=O)/C=C\I SYX00331 [0,0,1,0,0,0|3,0,0]=4 41 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,1,0,0,0|2,0,0]=3 42 B6R0.2 CC(=O)NC(C)C S378992 [0,0,1,0,0,0|2,0,1]=4 43 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,1,0,0,0|0,1,0]=2 44 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,1,0,0,0|2,1,0]=4 45 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,1,0,0,0|3,0,0]=4 46 B6R0.4 C=CCNC(=O)C EME00415 [0,0,1,0,0,0|3,0,0]=4 47 B6R0.4 CNCCC(=O)O CDS013939 [0,0,1,0,0,0|2,0,0]=3 48 B6R0.4 CSCCC(=O)Cl CDS000414 [0,0,1,0,0,0|3,0,0]=4 49 B6R0.4 N#CCCC(=O)O CDS009069 [0,0,1,0,0,0|1,0,1]=3 50 B6R0.4 NC(=O)CCCCl OTV000845 [0,0,1,0,0,0|2,0,1]=4 51 B6R0.4 O=C(O)CCCS CDS004545 [0,0,1,0,0,0|0,1,1]=3 52 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,0,1,0|1,0,1]=3 53 B6R1.4 O=C1CCC1=O S869309 [0,0,0,0,1,0|0,0,0]=1 54 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,0,1,0|2,0,1]=4 55 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,0,0,1|2,0,0]=3 56 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,0,0,0,0,1|2,0,1]=4 57 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,0,0,0,0,1|2,0,1]=4 58 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,0,0,1|1,0,2]=4 59 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,0,0,1|1,0,2]=4 60 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,0,0,0,0,1|2,0,0]=3 61 B8R1.4 CC1CCOS(=O)O1 S359173 [0,0,0,0,0,1|2,0,1]=4 62 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,0,0,0,0,1|2,0,0]=3 63 B8R1.4 NC1=NC(=O)CCS1 PH012053 [0,0,0,0,0,1|2,0,0]=3 64 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,0,0,0,0,1|2,0,1]=4 65 B8R1.4 O=C1CNCC(=O)N1 CDS019497 [0,0,0,0,0,1|1,0,0]=2 66 B8R1.4 O=C1CSCC(=O)N1 R305316 [0,0,0,0,0,1|1,0,0]=2 67 B8R1.4 O=C1NCNC(=O)N1 S347531 [0,0,0,0,0,1|2,0,0]=3 68 B8R1.4 O=S1CCCS(=O)C1 L165794 [0,0,0,0,0,1|3,0,0]=4 69 B5R0.1 C(=O)CC(C)O CDS019977 [1,0,1,0,0,0|1,0,1]=4 70 B5R0.1 C=COC(=O)C S458201 [1,0,1,0,0,0|0,0,1]=3 71 B5R0.1 CC(=O)/C=C\N S312274 [1,0,1,0,0,0|2,0,0]=4 72 B5R0.1 CC(=O)CCN OTV000740 [1,0,1,0,0,0|2,0,0]=4 73 B5R0.1 CNCC(=O)C CBR02406 [1,0,1,0,0,0|2,0,0]=4 74 B5R0.1 NCCC(=O)N CDS000027 [1,0,1,0,0,0|2,0,0]=4 75 B5R0.1 O=C(O)/C=C/Cl R426903 [1,0,1,0,0,0|1,0,1]=4 76 B5R0.1 O=C(O)/C=C\I PH010791 [1,0,1,0,0,0|1,0,1]=4 77 B5R0.1 O=C(O)C[Hg]Cl S881910 [1,0,1,0,0,0|2,0,0]=4 78 B5R0.2 C(=O)CCC=C CDS000721 [1,0,1,0,0,0|1,0,0]=3 79 B5R0.3 CCC(=O)CO R277614 [1,0,1,0,0,0|0,0,2]=4 80 B5R1.1 C1=NNCC1 CDS000117 [2,0,0,0,0,0|2,0,0]=4 81 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,1,1,0,0,0|1,0,1]=4 82 B7R0.2 CNC(=O)NC(=O)C S411868 [0,1,1,0,0,0|2,0,0]=4 83 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,1,1,0,0,0|2,0,0]=4 84 B7R0.2 COC(=O)NC(=O)N S876178 [0,1,1,0,0,0|2,0,0]=4 85 B7R0.2 NC(=O)NC(=O)CCl PH011412 [0,1,1,0,0,0|2,0,0]=4 86 B7R0.3 C=CCOC(=O)CBr PH008698 [0,1,1,0,0,0|2,0,0]=4 87 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,1,1,0,0,0|1,0,1]=4 88 B7R0.7 CCOC(=O)CCI T255378 [0,1,1,0,0,0|1,0,1]=4 89 B7R0.7 CCOC(=O)CNC PH000310 [0,1,1,0,0,0|1,0,1]=4 90 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,1,0,0,0|2,0,0]=4 91 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,1,1,0,0,0|1,0,0]=3 92 B7R0.4 C=C=CCCC(=O)O CVT00110 [0,1,1,0,0,0|1,0,0]=3 93 B7R0.4 C=CCCOC(=O)C S510343 [0,1,1,0,0,0|2,0,0]=4 94 B7R0.4 C=CCOCC(=O)O CDS023318 [0,1,1,0,0,0|1,0,0]=3 95 B7R0.4 CCOCCC(=O)O S448745 [0,1,1,0,0,0|1,0,1]=4 96 B7R0.4 CNCCCC(=O)O PH006886 [0,1,1,0,0,0|1,0,1]=4 97 B7R0.4 COCCCC(=O)O CDS021485 [0,1,1,0,0,0|0,0,2]=4 98 B7R0.4 CSCCCC(=O)O OTV000795 [0,1,1,0,0,0|0,1,1]=4 99 B7R0.4 N#CCCCC(=O)O CDS007802 [0,1,1,0,0,0|1,0,1]=4 100 B7R0.4 N#CCSCC(=O)O EME00129 [0,1,1,0,0,0|1,0,1]=4 101 B7R0.4 NCCNCC(=O)O CDS000144 [0,1,1,0,0,0|1,0,1]=4 102 B7R0.4 NCCOCC(=O)O T160229 [0,1,1,0,0,0|1,0,1]=4 103 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,1,1,0,0,0|2,0,0]=4 104 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,1,1,0,0,0|2,0,0]=4 105 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,1,1,0,0,0|2,0,0]=4 106 B7R0.6 NC(=O)NCC(=O)O L100056 [0,1,1,0,0,0|1,0,0]=3 107 B7R0.6 NC(=S)NCC(=O)O S521191 [0,1,1,0,0,0|1,1,0]=4 108 B7R0.6 O=C(O)CCC(=O)O S427594 [0,1,1,0,0,0|0,0,0]=2 109 B7R1.1 O=CC1CCCO1 CDS005466 [1,1,0,0,0,0|0,0,2]=4 110 B7R1.4 NC1CCOC1=O CDS012715 [1,1,0,0,0,0|0,0,1]=3 111 B7R1.4 NC1CCSC1=O S784036 [1,1,0,0,0,0|0,1,1]=4 112 B7R1.4 NN1CCOC1=O S462624 [1,1,0,0,0,0|1,0,1]=4 113 B7R1.4 N[C@H]1CCNC1=O CDS010107 [1,1,0,0,0,0|1,0,1]=4 114 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [1,1,0,0,0,0|1,0,1]=4 115 B7R1.14 O=S1(=O)C=CCC1 SYX00239 [1,1,0,0,0,0|2,0,0]=4 116 B9R1.10 O=C1C=CS(=O)(=O)CC1 PH007845 [0,1,0,0,0,1|2,0,0]=4 117 B9R1.10 O=C1CCS(=O)(=O)CC1 SYX00405 [0,1,0,0,0,1|2,0,0]=4 118 B9R1.69 CN1CC(=O)NCC1=O PH008413 [0,1,0,0,0,1|2,0,0]=4 119 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,1,0,0,0,1|1,0,1]=4 120 B9R1.2 C=CC1CCCC(=O)O1 T220795 [0,1,0,0,0,1|1,0,1]=4 121 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,1,0,0,0,1|1,0,1]=4 122 B9R1.3 CC1=C(CCCC1=O)Cl S884774 [0,1,0,0,0,1|2,0,0]=4 123 B9R1.3 CC1=C(CCCC1=O)O PH001252 [0,1,0,0,0,1|1,0,1]=4 124 B9R1.3 CN1C(=O)CNCC1=O CDS024599 [0,1,0,0,0,1|1,0,0]=3 125 B9R1.3 O=C1CCCC(=O)C1Br PH009749 [0,1,0,0,0,1|1,0,0]=3 126 B9R1.3 O=C1CCCC(=O)N1Br S525502 [0,1,0,0,0,1|1,0,0]=3 127 B9R1.34 N1C(=O)NC(=O)CC1C S533564 [0,1,0,0,0,1|1,0,0]=3 128 B9R1.66 O=C1CS(=O)(=O)CCN1 R299561 [0,1,0,0,0,1|2,0,0]=4 129 B9R1.66 O=C1NCCS(=O)(=O)N1 PH007888 [0,1,0,0,0,1|2,0,0]=4 130 B9R1.22 CNC1CC(=O)NC1=O PH018276 [0,2,0,0,0,0|1,0,0]=3 131 B9R1.22 O=C1NC(=O)[C@@H](N1)CO PH011479 [0,2,0,0,0,0|2,0,0]=4 132 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,2,0,0,0,0|0,0,2]=4 133 B9R1.37 CC1C(=O)CC(=O)C1=O PH004761 [0,2,0,0,0,0|1,0,1]=4 134 B9R1.37 CC1NC(=O)N(C1=O)C CBR02204 [0,2,0,0,0,0|2,0,0]=4 135 B9R1.37 O=C1CN(C(=O)N1Br)Br T308021 [0,2,0,0,0,0|2,0,0]=4 136 B9R1.37 O=C1OC(=O)C(=C1Br)Br S952346 [0,2,0,0,0,0|0,0,2]=4 137 B9R1.37 O=C1OC(=O)C(C1Br)Br L132004 [0,2,0,0,0,0|0,0,0]=2 138 B9R1.38 CC1CC(C(=O)O1)(C)C PH002288 [0,2,0,0,0,0|1,0,1]=4 139 B9R1.38 N1C(=O)CC(C1=O)(C)C S950858 [0,2,0,0,0,0|1,0,0]=3 140 B9R1.106 CC1(C(=O)CCC1=O)C T215899 [0,2,0,0,0,0|1,0,0]=3 141 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,0,1,1,0,0|1,0,1]=4 142 B9R2.19 O=C1CCC2CC1O2 T173428 [0,0,0,1,0,1|1,0,1]=4 143 B9R2.25 O=C1OC(=O)C2C1O2 S34747 [0,0,0,1,0,1|0,0,0]=2 144 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,1,0,1,0|1,0,0]=3 145 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,0,1,0,1,0|2,0,0]=4 146 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,0,1,0,1,0|2,0,0]=4 147 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,0,1,0,1,0|2,0,0]=4 148 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,1,0,1,0|1,0,1]=4 149 B5R0.5 O=C(O)C(=O)O S647829 [0,0,1,0,1,0|2,0,0]=4 150 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,0,1,0|1,0,1]=4